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Sample records for correlative volume electron

  1. Correlation of live-cell imaging with volume scanning electron microscopy.

    Science.gov (United States)

    Lucas, Miriam S; Günthert, Maja; Bittermann, Anne Greet; de Marco, Alex; Wepf, Roger

    2017-01-01

    Live-cell imaging is one of the most widely applied methods in live science. Here we describe two setups for live-cell imaging, which can easily be combined with volume SEM for correlative studies. The first procedure applies cell culture dishes with a gridded glass support, which can be used for any light microscopy modality. The second approach is a flow-chamber setup based on Ibidi μ-slides. Both live-cell imaging strategies can be followed up with serial blockface- or focused ion beam-scanning electron microscopy. Two types of resin embedding after heavy metal staining and dehydration are presented making best use of the particular advantages of each imaging modality: classical en-bloc embedding and thin-layer plastification. The latter can be used only for focused ion beam-scanning electron microscopy, but is advantageous for studying cell-interactions with specific substrates, or when the substrate cannot be removed. En-bloc embedding has diverse applications and can be applied for both described volume scanning electron microscopy techniques. Finally, strategies for relocating the cell of interest are discussed for both embedding approaches and in respect to the applied light and scanning electron microscopy methods. Copyright © 2017 Elsevier Inc. All rights reserved.

  2. Imaging transient blood vessel fusion events in zebrafish by correlative volume electron microscopy.

    Directory of Open Access Journals (Sweden)

    Hannah E J Armer

    Full Text Available The study of biological processes has become increasingly reliant on obtaining high-resolution spatial and temporal data through imaging techniques. As researchers demand molecular resolution of cellular events in the context of whole organisms, correlation of non-invasive live-organism imaging with electron microscopy in complex three-dimensional samples becomes critical. The developing blood vessels of vertebrates form a highly complex network which cannot be imaged at high resolution using traditional methods. Here we show that the point of fusion between growing blood vessels of transgenic zebrafish, identified in live confocal microscopy, can subsequently be traced through the structure of the organism using Focused Ion Beam/Scanning Electron Microscopy (FIB/SEM and Serial Block Face/Scanning Electron Microscopy (SBF/SEM. The resulting data give unprecedented microanatomical detail of the zebrafish and, for the first time, allow visualization of the ultrastructure of a time-limited biological event within the context of a whole organism.

  3. Electron correlation in molecules

    CERN Document Server

    Wilson, S

    2007-01-01

    Electron correlation effects are of vital significance to the calculation of potential energy curves and surfaces, the study of molecular excitation processes, and in the theory of electron-molecule scattering. This text describes methods for addressing one of theoretical chemistry's central problems, the study of electron correlation effects in molecules.Although the energy associated with electron correlation is a small fraction of the total energy of an atom or molecule, it is of the same order of magnitude as most energies of chemical interest. If the solution of quantum mechanical equatio

  4. Electron correlation in beryllium

    DEFF Research Database (Denmark)

    Omiste, Juan J.; Li, Wenliang; Madsen, Lars Bojer

    2017-01-01

    We apply a three-dimensional implementation of the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method to investigate effects of electron correlation in the ground state of Be as well as in its photoionization dynamics by short XUV pulses, including time delay in photo......We apply a three-dimensional implementation of the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method to investigate effects of electron correlation in the ground state of Be as well as in its photoionization dynamics by short XUV pulses, including time delay...... schemes, and in this way we identify the orbital spaces that are relevant for an accurate description of the photoelectron spectra. Finally, we investigate the effects of electron correlation on the magnitude of the relative Eisenbud-Wigner-Smith (EWS) time delay in the photoionization process into two...... different ionic channels. One channel, the ground-state channel in the ion, is accessible without electron correlation. The other channel is only accessible when including electron correlation. For theory beyond the mean-field time-dependent Hartree-Fock, the EWS time delay for the photon energy analyzed...

  5. PREFACE: Correlated Electrons (Japan)

    Science.gov (United States)

    Miyake, Kazumasa

    2007-03-01

    This issue of Journal of Physics: Condensed Matter is dedicated to results in the field of strongly correlated electron systems under multiple-environment. The physics of strongly correlated electron systems (SCES) has attracted much attention since the discovery of superconductivity in CeCu_2 Si_2 by Steglich and his co-workers a quater-century ago. Its interest has been intensified by the discovery of high-Tc superconductivity in a series of cuprates with layered perovskite structure which are still under active debate. The present issue of Journal of Physics: Condensed Matter present some aspects of SCES physics on the basis of activities of a late project "Centre-Of-Excellence" supported by MEXT (Ministry of Education, Sports, Science, Culture and Technology of the Japanese Government). This project has been performed by a condensed matter physics group in the faculties of science and engineering science of Osaka University. Although this project also covers correlated phenomena in optics and nano-scale systems, we focus here on the issues of SCES related to superconductivity, mainly unconventional. The present issue covers the discussions on a new mechanism of superconductivity with electronic origin (critical valence fluctuation mechanism), interplay and unification of magnetism and superconductivity in SCES based on a systematic study of NQR under pressure, varieties of Fermi surface of Ce- and U-based SCES probed by the de Haas-van Alphen effect, electronic states probed by a bulk sensitive photoemission spectroscopy with soft X-ray, pressure induced superconductivity of heavy electron materials, pressure dependence of superconducting transition temperature based on a first-principle calculation, and new superconductors under very high-pressure. Some papers offer readers' reviews of the relevant fields and/or include new developments of this intriguing research field of SCES. Altogether, the papers within this issue outline some aspects of electronic states

  6. Electronic Correlation Strength of Pu

    DEFF Research Database (Denmark)

    Svane, A.; C. Albers, R.; E. Christensen, N.

    2013-01-01

    A new electronic quantity, the correlation strength, is defined as a necessary step for understanding the properties and trends in strongly correlated electronic materials. As a test case, this is applied to the different phases of elemental Pu. Within the GW approximation we have surprisingly...... found a "universal" scaling relationship, where the f-electron bandwidth reduction due to correlation effects is shown to depend only upon the local density approximation (LDA) bandwidth and is otherwise independent of crystal structure and lattice constant....

  7. Electronic Correlation Strength of Pu

    DEFF Research Database (Denmark)

    Svane, A.; C. Albers, R.; E. Christensen, N.

    2013-01-01

    A new electronic quantity, the correlation strength, is defined as a necessary step for understanding the properties and trends in strongly correlated electronic materials. As a test case, this is applied to the different phases of elemental Pu. Within the GW approximation we have surprisingly...... found a "universal" scaling relationship, where the f-electron bandwidth reduction due to correlation effects is shown to depend only upon the local density approximation (LDA) bandwidth and is otherwise independent of crystal structure and lattice constant....

  8. Electron correlations in quantum dots

    CERN Document Server

    Tipton, D L J

    2001-01-01

    Quantum dot structures confine electrons in a small region of space. Some properties of semiconductor quantum dots, such as the discrete energy levels and shell filling effects visible in addition spectra, have analogies to those of atoms and indeed dots are sometimes referred to as 'artificial atoms'. However, atoms and dots show some fundamental differences due to electron correlations. For real atoms, the kinetic energy of electrons dominates over their mutual Coulomb repulsion energy and for this reason the independent electron approximation works well. For quantum dots the confining potential may be shallower than that of real atoms leading to lower electron densities and a dominance of mutual Coulomb repulsion over kinetic energy. In this strongly correlated regime the independent electron picture leads to qualitatively incorrect results. This thesis concentrates on few-electron quantum dots in the strongly correlated regime both for quasi-one-dimensional and two-dimensional dots in a square confining p...

  9. Electron correlation in molecules and condensed phases

    CERN Document Server

    March, N H

    1996-01-01

    This reference describes the latest research on correlation effects in the multicenter problems of atoms, molecules, and solids The author utilizes first- and second-order matrices, including the important observable electron density rho(r), and the Green function for discussing quantum computer simulations With its focus on concepts and theories, this volume will benefit experimental physicists, materials scientists, and physical and inorganic chemists as well as graduate students

  10. Correlated Electrons in Reduced Dimensions

    Energy Technology Data Exchange (ETDEWEB)

    Bonesteel, Nicholas E [Florida State Univ., Tallahassee, FL (United States)

    2015-01-31

    This report summarizes the work accomplished under the support of US DOE grant # DE-FG02-97ER45639, "Correlated Electrons in Reduced Dimensions." The underlying hypothesis of the research supported by this grant has been that studying the unique behavior of correlated electrons in reduced dimensions can lead to new ways of understanding how matter can order and how it can potentially be used. The systems under study have included i) fractional quantum Hall matter, which is realized when electrons are confined to two-dimensions and placed in a strong magnetic field at low temperature, ii) one-dimensional chains of spins and exotic quasiparticle excitations of topologically ordered matter, and iii) electrons confined in effectively ``zero-dimensional" semiconductor quantum dots.

  11. Correlative fluorescence and electron microscopy.

    Science.gov (United States)

    Schirra, Randall T; Zhang, Peijun

    2014-10-01

    Correlative fluorescence and electron microscopy (CFEM) is a multimodal technique that combines dynamic and localization information from fluorescence methods with ultrastructural data from electron microscopy, to give new information about how cellular components change relative to the spatiotemporal dynamics within their environment. In this review, we will discuss some of the basic techniques and tools of the trade for utilizing this attractive research method, which is becoming a very powerful tool for biology labs. The information obtained from correlative methods has proven to be invaluable in creating consensus between the two types of microscopy, extending the capability of each, and cutting the time and expense associated with using each method separately for comparative analysis. The realization of the advantages of these methods in cell biology has led to rapid improvement in the protocols and has ushered in a new generation of instruments to reach the next level of correlation--integration.

  12. PREFACE: Strongly correlated electron systems Strongly correlated electron systems

    Science.gov (United States)

    Saxena, Siddharth S.; Littlewood, P. B.

    2012-07-01

    This special section is dedicated to the Strongly Correlated Electron Systems Conference (SCES) 2011, which was held from 29 August-3 September 2011, in Cambridge, UK. SCES'2011 is dedicated to 100 years of superconductivity and covers a range of topics in the area of strongly correlated systems. The correlated electronic and magnetic materials featured include f-electron based heavy fermion intermetallics and d-electron based transition metal compounds. The selected papers derived from invited presentations seek to deepen our understanding of the rich physical phenomena that arise from correlation effects. The focus is on quantum phase transitions, non-Fermi liquid phenomena, quantum magnetism, unconventional superconductivity and metal-insulator transitions. Both experimental and theoretical work is presented. Based on fundamental advances in the understanding of electronic materials, much of 20th century materials physics was driven by miniaturisation and integration in the electronics industry to the current generation of nanometre scale devices. The achievements of this industry have brought unprecedented advances to society and well-being, and no doubt there is much further to go—note that this progress is founded on investments and studies in the fundamentals of condensed matter physics from more than 50 years ago. Nevertheless, the defining challenges for the 21st century will lie in the discovery in science, and deployment through engineering, of technologies that can deliver the scale needed to have an impact on the sustainability agenda. Thus the big developments in nanotechnology may lie not in the pursuit of yet smaller transistors, but in the design of new structures that can revolutionise the performance of solar cells, batteries, fuel cells, light-weight structural materials, refrigeration, water purification, etc. The science presented in the papers of this special section also highlights the underlying interest in energy-dense materials, which

  13. Correlated electrons in quantum matter

    CERN Document Server

    Fulde, Peter

    2012-01-01

    An understanding of the effects of electronic correlations in quantum systems is one of the most challenging problems in physics, partly due to the relevance in modern high technology. Yet there exist hardly any books on the subject which try to give a comprehensive overview on the field covering insulators, semiconductors, as well as metals. The present book tries to fill that gap. It intends to provide graduate students and researchers a comprehensive survey of electron correlations, weak and strong, in insulators, semiconductors and metals. This topic is a central one in condensed matter and beyond that in theoretical physics. The reader will have a better understanding of the great progress which has been made in the field over the past few decades.

  14. Exactly solvable models of strongly correlated electrons

    CERN Document Server

    Korepin, Vladimir E

    1994-01-01

    Systems of strongly correlated electrons are at the heart of recent developments in condensed matter theory. They have applications to phenomena like high-T c superconductivity and the fractional quantum hall effect. Analytical solutions to such models, though mainly limited to one spatial dimension, provide a complete and unambiguous picture of the dynamics involved. This volume is devoted to such solutions obtained using the Bethe Ansatz, and concentrates on the most important of such models, the Hubbard model. The reprints are complemented by reviews at the start of each chapter and an exte

  15. EDITORIAL: Strongly correlated electron systems Strongly correlated electron systems

    Science.gov (United States)

    Ronning, Filip; Batista, Cristian

    2011-03-01

    Strongly correlated electrons is an exciting and diverse field in condensed matter physics. This special issue aims to capture some of that excitement and recent developments in the field. Given that this issue was inspired by the 2010 International Conference on Strongly Correlated Electron Systems (SCES 2010), we briefly give some history in order to place this issue in context. The 2010 International Conference on Strongly Correlated Electron Systems was held in Santa Fe, New Mexico, a reunion of sorts from the 1989 International Conference on the Physics of Highly Correlated Electron Systems that also convened in Santa Fe. SCES 2010—co-chaired by John Sarrao and Joe Thompson—followed the tradition of earlier conferences, in this century, hosted by Buzios (2008), Houston (2007), Vienna (2005), Karlsruhe (2004), Krakow (2002) and Ann Arbor (2001). Every three years since 1997, SCES has joined the International Conference on Magnetism (ICM), held in Recife (2000), Rome (2003), Kyoto (2006) and Karlsruhe (2009). Like its predecessors, SCES 2010 topics included strongly correlated f- and d-electron systems, heavy-fermion behaviors, quantum-phase transitions, non-Fermi liquid phenomena, unconventional superconductivity, and emergent states that arise from electronic correlations. Recent developments from studies of quantum magnetism and cold atoms complemented the traditional subjects and were included in SCES 2010. 2010 celebrated the 400th anniversary of Santa Fe as well as the birth of astronomy. So what's the connection to SCES? The Dutch invention of the first practical telescope and its use by Galileo in 1610 and subsequent years overturned dogma that the sun revolved about the earth. This revolutionary, and at the time heretical, conclusion required innovative combinations of new instrumentation, observation and mathematics. These same combinations are just as important 400 years later and are the foundation of scientific discoveries that were discussed

  16. Electron correlation energies in atoms

    Science.gov (United States)

    McCarthy, Shane Patrick

    This dissertation is a study of electron correlation energies Ec in atoms. (1) Accurate values of E c are computed for isoelectronic sequences of "Coulomb-Hooke" atoms with varying mixtures of Coulombic and Hooke character. (2) Coupled-cluster calculations in carefully designed basis sets are combined with fully converged second-order Moller-Plesset perturbation theory (MP2) computations to obtain fairly accurate, non-relativistic Ec values for the 12 closed-shell atoms from Ar to Rn. The complete basis-set (CBS) limits of MP2 energies are obtained for open-shell atoms by computations in very large basis sets combined with a knowledge of the MP2/CBS limit for the next larger closed-shell atom with the same valence shell structure. Then higher-order correlation corrections are found by coupled-cluster calculations using basis sets that are not quite as large. The method is validated for the open-shell atoms from Al to Cl and then applied to get E c values, probably accurate to 3%, for the 4th-period open-shell atoms: K, Sc-Cu, and Ga-Br. (3) The results show that, contrary to quantum chemical folklore, MP2 overestimates |Ec| for atoms beyond Fe. Spin-component scaling arguments are used to provide a simple explanation for this overestimation. (4) Eleven non-relativistic density functionals, including some of the most widely-used ones, are tested on their ability to predict non-relativistic, electron correlation energies for atoms and their cations. They all lead to relatively poor predictions for the heavier atoms. Several novel, few-parameter, density functionals for the correlation energy are developed heuristically. Four new functionals lead to improved predictions for the 4th-period atoms without unreasonably compromising accuracy for the lighter atoms. (5) Simple models describing the variation of E c with atomic number are developed.

  17. Global Method for Electron Correlation

    Science.gov (United States)

    Piris, Mario

    2017-08-01

    The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting point is a determinant wave function formed with natural orbitals obtained from a new interacting-pair model. The latter leads to a natural orbital functional (NOF) capable of recovering the complete intrapair, but only the static interpair correlation. Using the solution of the NOF, two new energy functionals are defined for both dynamic (Edyn) and static (Esta) correlation. Edyn is derived from a modified second-order Møller-Plesset perturbation theory (MP2), while Esta is obtained from the static component of the new NOF. Double counting is avoided by introducing the amount of static and dynamic correlation in each orbital as a function of its occupation. As a result, the total energy is represented by the sum E˜ HF+Edyn+Esta , where E˜ HF is the Hartree-Fock energy obtained with natural orbitals. The new procedure called NOF-MP2 scales formally as O (M5) (where M is the number of basis functions), and is applied successfully to the homolytic dissociation of a selected set of diatomic molecules, paradigmatic cases of near-degeneracy effects. The size consistency has been numerically demonstrated for singlets. The values obtained are in good agreement with the experimental data.

  18. Electron-gamma directional correlations; Correlations directionnelles electron-gamma

    Energy Technology Data Exchange (ETDEWEB)

    Gerholm, T.R. [Commissariat a l' Energie Atomique, Centre d' Etudes Nucleaires de Saclay, 91 - Gif-sur-Yvette (France)

    1966-10-01

    The theory of the angular correlation between conversion electrons and gamma rays is briefly outlined. The experimental methods used for the study of the electron-gamma correlation are described. The effects of the formation of a hole and the hyperfine structure magnetic coupling dependent on time are then considered. The experimental results showed that the attenuations found for different metallic media plainly conform to a simple quadrupolar interaction mechanism. For a source surrounded by an insulator, however, the results show that a rapidly disappearing coupling occurs as a supplement to the quadrupolar interaction mechanism. This coupling attenuates the angular correlation by about 75% of the non-perturbed value. It was concluded that for an intermediate half life of the level of the order of the nanosecond, the attenuations produced by the secondary effects of the hole formation can not be completely neglected. The metallic media considered were Ag, Au, Al, and Ga. In the study of E2 conversion processes, the radical matrix elements governing the E2 conversion process in the 412-KeV transition of {sup 198}Hg were determined. The results exclude the presence of dynamic contributions within the limits of experimental error. The values b{sub 2} (E2) and {alpha}-k (E2) obtained indirectly from the experimentally determined b{sub 4} particle parameter are in complete agreement with the theoretical values obtained by applying the corrections due to the shielding effect and to the finite dimension of the nucleus and excluding the dynamic contributions. The value for the internal conversion coefficient was also in good agreement. Experimental results from the intensity ratios between the peak and the continuum, however, seem to show significant deviations with respect to other experimental and theoretical values. There is good agreement between experimental and theoretical results on the internal conversion of {sup 203}Tl, {sup 201}Tl, and {sup 181}Ta. The theory

  19. Ultrafast dynamics of correlated electrons

    Energy Technology Data Exchange (ETDEWEB)

    Rettig, Laurenz

    2012-07-09

    This work investigates the ultrafast electron dynamics in correlated, low-dimensional model systems using femtosecond time- and angle-resolved photoemission spectroscopy (trARPES) directly in the time domain. In such materials, the strong electron-electron (e-e) correlations or coupling to other degrees of freedom such as phonons within the complex many-body quantum system lead to new, emergent properties that are characterized by phase transitions into broken-symmetry ground states such as magnetic, superconducting or charge density wave (CDW) phases. The dynamical processes related to order like transient phase changes, collective excitations or the energy relaxation within the system allow deeper insight into the complex physics governing the emergence of the broken-symmetry state. In this work, several model systems for broken-symmetry ground states and for the dynamical charge balance at interfaces have been studied. In the quantum well state (QWS) model system Pb/Si(111), the charge transfer across the Pb/Si interface leads to an ultrafast energetic stabilization of occupied QWSs, which is the result of an increase of the electronic confinement to the metal film. In addition, a coherently excited surface phonon mode is observed. In antiferromagnetic (AFM) Fe pnictide compounds, a strong momentum-dependent asymmetry of electron and hole relaxation rates allows to separate the recovery dynamics of the AFM phase from electron-phonon (e-ph) relaxation. The strong modulation of the chemical potential by coherent phonon modes demonstrates the importance of e-ph coupling in these materials. However, the average e-ph coupling constant is found to be small. The investigation of the excited quasiparticle (QP) relaxation dynamics in the high-T{sub c}4 superconductor Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+δ} reveals a striking momentum and fluence independence of the QP life times. In combination with the momentum-dependent density of excited QPs, this demonstrates the

  20. Electronic Correlations in Electron Transfer Systems

    Science.gov (United States)

    Bulla, Ralf; Tornow, Sabine; Anders, Frithjof

    Electron transfer processes play a central role in many chemical and biological systems. Already the transfer of a single electron from the donor to the acceptor can be viewed as a complicated many-body problem, due to the coupling of the electron to the infinitely many environmental degrees of freedom, realized by density fluctuations of the solvent or molecular vibrations of the protein matrix. We focus on the quantum mechanical modelling of two-electron transfer processes whose dynamics is governed by the Coulomb interaction between the electrons as well as the environmental degrees of freedoms represented by a bosonic bath. We identify the regime of parameters in which concerted transfer of the two electrons occurs and discuss the influence of the Coulomb repulsion and the coupling strength to the environment on the electron transfer rate. Calculations are performed using the non-perturbative numerical renormalization group approach for both equilibrium and non-equilibrium properties.

  1. Exploring the third dimension: volume electron microscopy comes of age.

    Science.gov (United States)

    Peddie, Christopher J; Collinson, Lucy M

    2014-06-01

    Groundbreaking advances in volume electron microscopy and specimen preparation are enabling the 3-dimensional visualisation of specimens with unprecedented detail, and driving a gratifying resurgence of interest in the ultrastructural examination of cellular systems. Serial section techniques, previously the domain of specialists, are becoming increasingly automated with the development of systems such as the automatic tape-collecting ultramicrotome, and serial blockface and focused ion beam scanning electron microscopes. These changes are rapidly broadening the scope of biomedical studies to which volume electron microscopy techniques can be applied beyond the brain. Further innovations in microscope design are also in the pipeline, which have the potential to enhance the speed and quality of data collection. The recent introduction of integrated light and electron microscopy systems will revolutionise correlative light and volume electron microscopy studies, by enabling the sequential collection of data from light and electron imaging modalities without intermediate specimen manipulation. In doing so, the acquisition of comprehensive functional information and direct correlation with ultrastructural details within a 3-dimensional reference space will become routine. The prospects for volume electron microscopy are therefore bright, and the stage is set for a challenging and exciting future.

  2. Electron-electron correlations in liquid s-p metals

    CERN Document Server

    Leys, F E

    2003-01-01

    We present calculations for the valence electron-electron structure factor in liquid Mg near freezing, assuming knowledge of the jellium result. On the basis of this, we predict significant corrections to jellium short-range correlations in liquid s-p metals and in particular an increase in the electron-electron contact probability.

  3. Absorbed fractions for electrons in ellipsoidal volumes

    Science.gov (United States)

    Amato, E.; Lizio, D.; Baldari, S.

    2011-01-01

    We applied a Monte Carlo simulation in Geant4 in order to calculate the absorbed fractions for monoenergetic electrons in the energy interval between 10 keV and 2 MeV, uniformly distributed in ellipsoids made from soft tissue. For each volume, we simulated a spherical shape, four oblate and four prolate ellipsoids, and one scalene shape. For each energy and for every geometrical configuration, an analytical relationship between the absorbed fraction and a 'generalized radius' was found, and the dependence of the fit parameters from electron energy is discussed and fitted by proper parametric functions. With the proposed formulation, the absorbed fraction for electrons in the 10-2000 keV energy range can be calculated for all volumes and for every ellipsoidal shape of practical interest. This method can be directly applied to evaluation of the absorbed fraction from the radionuclide emission of monoenergetic electrons, such as Auger or conversion electrons. The average deposited energy per disintegration in the case of extended beta spectra can be evaluated through integration. Two examples of application to a pure beta emitter such as 90Y and to 131I, whose emission include monoenergetic and beta electrons plus gamma photons, are presented. This approach represent a generalization of our previous studies, allowing a comprehensive treatment of absorbed fractions from electron and photon sources uniformly distributed in ellipsoidal volumes of any ellipticity and volume, in the whole range of practical interest for internal dosimetry in nuclear medicine applications, as well as in radiological protection estimations of doses from an internal contamination.

  4. Disordered strongly correlated electronic systems

    Science.gov (United States)

    Javan Mard, Hossein

    Disorder can have a vast variety of consequences for the physics of phase transitions. Some transitions remain unchanged in the presence of disorder while others are completely destroyed. In this dissertation we study the effects of quenched disorder on electronic systmens at zero temperature. First, we perform variational studies of the interaction-localization problem to describe the interaction-induced renormalizations of the effective (screened) random potential seen by quasiparticles. Here we present results of careful finite-size scaling studies for the conductance of disordered Hubbard chains at half-filling and zero temperature. While our results indicate that quasiparticle wave functions remain exponentially localized even in the presence of moderate to strong repulsive interactions, we show that interactions produce a strong decrease of the characteristic conductance scale g* signaling the crossover to strong localization. This effect, which cannot be captured by a simple renormalization of the disorder strength, instead reflects a peculiar non-Gaussian form of the spatial correlations of the screened disordered potential, a hitherto neglected mechanism to dramatically reduce the impact of Anderson localization (interference) effects. Second, we formulate a strong-disorder renormalization-group (SDRG) approach to study the beta function of the tight-binding model in one dimension with both diagonal and off-diagonal disorder for states at the band center. We show that the SDRG method, when used to compute transport properties, yields exact results since it is identical to the transfer matrix method. The beta function is shown to be universal when only off-diagonal disorder is present even though single-parameter scaling is known to be violated. A different single-parameter scaling theory is formulated for this particular (particle-hole symmetric) case. Upon breaking particle-hole symmetry (by adding diagonal disorder), the beta function is shown to

  5. Correlated electrons in a dissipative environment

    Science.gov (United States)

    Bulla, R.

    2009-12-01

    When a system of correlated electrons is embedded in a dissipative environment, new emergent phenomena might occur due to the interplay of correlation and dissipation. Here we focus on quantum impurity systems with coupling to a bosonic bath. For the theoretical investigation we introduce the bosonic numerical renormalization group method which has been initially set up for the spin-boson model. The role of both correlations and dissipation is described in the context of two-electron transfer systems. We also discuss prospects for the investigation of lattice models of correlated electrons with coupling to a dissipative bath.

  6. Kinks: Fingerprints of strong electronic correlations

    Energy Technology Data Exchange (ETDEWEB)

    Toschi, A; Held, K [Institut fuer Festkoerperphysik, Technische Universitaet Wien, Vienna (Austria); Capone, M; Castellani, C, E-mail: held@ifp.tuwien.ac.a [SMC, CNR-INFM and Dipartimento di Fisica - Universita di Roma ' La Sapienza' , Piazzale Aldo Moro 2, 00185 Roma (Italy)

    2010-01-15

    The textbook knowledge of solid state physics is that the electronic specific heat shows a linear temperature dependence with the leading corrections being a cubic term due to phonons and a cubic-logarithmic term due to the interaction of electrons with bosons. We have shown that this longstanding conception needs to be supplemented since the generic behavior of the low-temperature electronic specific heat includes a kink if the electrons are sufficiently strongly correlated.

  7. Fundamentals of the Physics of Solids Volume 2: Electronic Properties

    CERN Document Server

    Sólyom, Jenő

    2009-01-01

    This book is the second of a single-authored, three-volume series that aims to deliver a comprehensive and self-contained account of the vast field of solid-state physics. It goes far beyond most classic texts in the presentation of the properties of solids and experimentally observed phenomena, along with the basic concepts and theoretical methods used to understand them and the essential features of various experimental techniques. The first volume deals with the atomic and magnetic structure and dynamics of solids, the second with those electronic properties that can be understood in the one-particle approximation, and the third with the effects due to interactions and correlations between electrons. This volume is devoted to the electronic properties of metals and semiconductors in the independent-electron approximation. After a brief discussion of the free-electron models by Drude and Sommerfeld, the methods for calculating and measuring the band structure of Bloch electrons moving in the periodic potent...

  8. Dynamical simulations of strongly correlated electron materials

    Science.gov (United States)

    Kress, Joel; Barros, Kipton; Batista, Cristian; Chern, Gia-Wei; Kotliar, Gabriel

    We present a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study of the dynamical behavior of atoms and molecules with strong electron interactions. The Gutzwiller approach goes beyond the conventional mean-field treatment of the intra-atomic electron repulsion and captures crucial correlation effects such as band narrowing and electron localization. We use Gutzwiller quantum molecular dynamics to investigate the Mott transition in the liquid phase of a single-band metal and uncover intriguing structural and transport properties of the atoms.

  9. Inequalities for electron-field correlation functions

    CERN Document Server

    Tyc, T

    2000-01-01

    I show that there exists a class of inequalities between correlation functions of different orders of a chaotic electron field. These inequalities lead to the antibunching effect and are a consequence of the fact that electrons are fermions -- indistinguishable particles with antisymmetric states. The derivation of the inequalities is based on the known form of the correlation functions for the chaotic state and on the properties of matrices and determinants.

  10. Effective action for strongly correlated electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Ferraz, A., E-mail: aferraz.iccmp@gmail.com [International Institute of Physics - UFRN, Department of Experimental and Theoretical Physics - UFRN, Natal (Brazil); Kochetov, E.A. [International Institute of Physics - UFRN, Natal (Brazil); Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna (Russian Federation)

    2011-12-21

    The su(2|1) coherent-state path-integral representation of the partition function of the t-J model of strongly correlated electrons is derived at finite doping. The emergent effective action is compared to the one proposed earlier on phenomenological grounds by Shankar to describe holes in an antiferromagnet [R. Shankar, Nucl. Phys. B 330 (1990) 433]. The t-J model effective action is found to have an important 'extra' factor with no analogue in Shankar's action. It represents the local constraint of no double electron occupancy and reflects the rearrangement of the underlying phase-space manifold due to the presence of strong electron correlation. This important ingredient is shown to be essential to describe the physics of strongly correlated electron systems.

  11. Spectroscopic Imaging of Strongly Correlated Electronic States

    Science.gov (United States)

    Yazdani, Ali; da Silva Neto, Eduardo H.; Aynajian, Pegor

    2016-03-01

    The study of correlated electronic systems from high-Tc cuprates to heavy-fermion systems continues to motivate the development of experimental tools to probe electronic phenomena in new ways and with increasing precision. In the past two decades, spectroscopic imaging with scanning tunneling microscopy has emerged as a powerful experimental technique. The combination of high energy and spatial resolutions provided by this technique reveals unprecedented detail of the electronic properties of strongly correlated metals and superconductors. This review examines specific experiments, theoretical concepts, and measurement methods that have established the application of these techniques to correlated materials. A wide range of applications, such as the study of collective responses to single atomic impurities, the characterization of quasiparticle-like excitations through their interference, and the identification of competing electronic phases using spectroscopic imaging, are discussed.

  12. Correlations in a partially degenerate electron plasma

    Energy Technology Data Exchange (ETDEWEB)

    Chihara, Junzo [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1998-03-01

    The density-functional theory proves that an ion-electron mixture can be treated as a one-component liquid interacting only via a pairwise interaction in the evaluation of the ion-ion radial distribution function (RDF), and provides a set of integral equations: one is an integral equation for the ion-ion RDF and another for an effective ion-ion interaction, which depends on the ion-ion RDF. This formulation gives a set of integral equation to calculate plasma structures with combined use of the electron-electron correlations in a partially degenerate electron plasma. Therefore, it is important for this purpose to determine the electron-electron correlations at a arbitrary temperature. Here, they are calculated by the quantal version of the hypernetted chain (HNC) equation. On the basis of the jellium-vacancy model, the ionic and electronic structures of rubidium are calculated for the range from liquid metal to plasma states by increasing the temperature at the fixed density using the electron-correlation results. (author)

  13. Electronic Structure of Strongly Correlated Materials

    CERN Document Server

    Anisimov, Vladimir

    2010-01-01

    Electronic structure and physical properties of strongly correlated materials containing elements with partially filled 3d, 4d, 4f and 5f electronic shells is analyzed by Dynamical Mean-Field Theory (DMFT). DMFT is the most universal and effective tool used for the theoretical investigation of electronic states with strong correlation effects. In the present book the basics of the method are given and its application to various material classes is shown. The book is aimed at a broad readership: theoretical physicists and experimentalists studying strongly correlated systems. It also serves as a handbook for students and all those who want to be acquainted with fast developing filed of condensed matter physics.

  14. Role of electronic correlations in Ga

    KAUST Repository

    Zhu, Zhiyong

    2011-06-13

    An extended around mean field (AMF) functional for less localized pelectrons is developed to quantify the influence of electronic correlations in α-Ga. Both the local density approximation (LDA) and generalized gradient approximation are known to mispredict the Ga positional parameters. The extended AMF functional together with an onsite Coulomb interaction of Ueff=1.1 eV, as obtained from constraint LDA calculations, reduces the deviations by about 20%. The symmetry lowering coming along with the electronic correlations turns out to be in line with the Ga phase diagram.

  15. Correlation of Magnetic Resonance Imaging Tumor Volume with Histopathology

    Science.gov (United States)

    Turkbey, Baris; Mani, Haresh; Aras, Omer; Rastinehad, Ardeshir R.; Shah, Vijay; Bernardo, Marcelino; Pohida, Thomas; Daar, Dagane; Benjamin, Compton; McKinney, Yolanda L.; Linehan, W. Marston; Wood, Bradford J.; Merino, Maria J.; Choyke, Peter L.; Pinto, Peter A.

    2017-01-01

    Purpose The biology of prostate cancer may be influenced by the index lesion. The definition of index lesion volume is important for appropriate decision making, especially for image guided focal treatment. We determined the accuracy of magnetic resonance imaging for determining index tumor volume compared with volumes derived from histopathology. Materials and Methods We evaluated 135 patients (mean age 59.3 years) with a mean prostate specific antigen of 6.74 ng/dl who underwent multiparametric 3T endorectal coil magnetic resonance imaging of the prostate and subsequent radical prostatectomy. Index tumor volume was determined prospectively and independently by magnetic resonance imaging and histopathology. The ellipsoid formula was applied to determine histopathology tumor volume, whereas manual tumor segmentation was used to determine magnetic resonance tumor volume. Histopathology tumor volume was correlated with age and prostate specific antigen whereas magnetic resonance tumor volume involved Pearson correlation and linear regression methods. In addition, the predictive power of magnetic resonance tumor volume, prostate specific antigen and age for estimating histopathology tumor volume (greater than 0.5 cm3) was assessed by ROC analysis. The same analysis was also conducted for the 1.15 shrinkage factor corrected histopathology data set. Results There was a positive correlation between histopathology tumor volume and magnetic resonance tumor volume (Pearson coefficient 0.633, p <0.0001), but a weak correlation between prostate specific antigen and histopathology tumor volume (Pearson coefficient 0.237, p=0.003). On linear regression analysis histopathology tumor volume and magnetic resonance tumor volume were correlated (r2=0.401, p <0.00001). On ROC analysis AUC values for magnetic resonance tumor volume, prostate specific antigen and age in estimating tumors larger than 0.5 cm3 at histopathology were 0.949 (p <0.0000001), 0.685 (p=0.001) and 0.627 (p=0

  16. Correlations estimate volume distilled using gravity, boiling point

    Energy Technology Data Exchange (ETDEWEB)

    Moreno, A.; Consuelo Perez de Alba, M. del; Manriquez, L.; Guardia Mendoz, P. de la [Inst. Mexicano del Petroleo, Mexico City (Mexico)

    1995-10-23

    Mathematical nd graphic correlations have been developed for estimating cumulative volume distilled as a function of crude API gravity and true boiling point (TBP). The correlations can be used for crudes with gravities of 21--34{degree} API and boiling points of 150--540 C. In distillation predictions for several mexican and Iraqi crude oils, the correlations have exhibited accuracy comparable to that of laboratory measurements. The paper discusses the need for such a correlation and the testing of the correlation.

  17. Electron Correlation Models for Optical Activity

    DEFF Research Database (Denmark)

    Höhn, E. G.; O. E. Weigang, Jr.

    1968-01-01

    A two-system no-overlap model for rotatory strength is developed for electric-dipole forbidden as well as allowed transitions. General equations which allow for full utilization of symmetry in the chromophore and in the environment are obtained. The electron correlation terms are developed in full...

  18. New correlated electron physics from new materials

    Energy Technology Data Exchange (ETDEWEB)

    Maple, M.B., E-mail: mbmaple@ucsd.ed [Department of Physics and Institute for Pure and Applied Physical Sciences, University of California, San Diego, La Jolla, CA 92093 (United States); Baumbach, R.E.; Hamlin, J.J.; Zocco, D.A.; Taylor, B.J. [Department of Physics and Institute for Pure and Applied Physical Sciences, University of California, San Diego, La Jolla, CA 92093 (United States); Butch, N.P. [Center for Nanophysics and Advanced Materials, University of Maryland, College Park, MD 20742 (United States); Jeffries, J.R.; Weir, S.T. [Lawrence Livermore National Laboratory, Livermore, CA 94551 (United States); Sales, B.C.; Mandrus, D.; McGuire, M.A.; Sefat, A.S.; Jin, R. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Vohra, Y.K. [Department of Physics, University of Alabama at Birmingham, Birmingham, AL 35294 (United States); Chu, J.-H.; Fisher, I.R. [Department of Applied Physics, Geballe Laboratory for Advanced Materials, Stanford University, CA 94305 (United States)

    2009-10-15

    Many important advances in the physics of strongly correlated electron systems have been driven by the development of new materials: for instance the filled skutterudites MT{sub 4}X{sub 12} (M=alkali metal, alkaline earth, lanthanide, or actinide; T=Fe, Ru, or Os; X=P, As, or Sb), certain lanthanide and actinide intermetallic compounds such as URu{sub 2-x}Re{sub x}Si{sub 2} and CeTIn{sub 5} (T=Co, Rh, or Ir), and layered oxypnictides and related materials. These types of complex multinary d- and f-electron compounds have proven to be a vast reservoir of novel strongly correlated electron ground states and phenomena. In these materials, the occurrence of such a wide range of ground states and phenomena arises from a delicate interplay between competing interactions that can be tuned by partial or complete substitution of one element for another, as well as the application of pressure, and magnetic fields, resulting in rich and complex electronic phase diagrams in the hyperspace of temperature, chemical composition, pressure and magnetic field. It seems clear that this type of 'materials driven physics' will continue to play a central role in the development of the field of strongly correlated electron systems in the future, through the discovery of new materials that exhibit unexpected phenomena and experiments on known materials in an effort to optimize their physical properties and test relevant theories.

  19. Electron correlation by polarization of interacting densities

    CERN Document Server

    Whitten, Jerry L

    2016-01-01

    Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of molecular orbitals are not correlated. The modified Coulomb interactions are used in single-determinant or configuration interaction calculations. The objective is to account for dynamical correlation effects without explicitly introducing higher spherical harmonic functions into the molecular orbital basis. Molecular orbital densities are decomposed into a distribution of spherical components that conserve the charge and each of the interacting components is considered as a two-electron wavefunction embedded in the system acted on by an average field Hamiltonian plus . A method of avoiding redundancy is described. Applications to atoms, negative ions and molecules representing different types of bonding and spin states are discussed.

  20. Gutzwiller approximation in strongly correlated electron systems

    Science.gov (United States)

    Li, Chunhua

    Gutzwiller wave function is an important theoretical technique for treating local electron-electron correlations nonperturbatively in condensed matter and materials physics. It is concerned with calculating variationally the ground state wave function by projecting out multi-occupation configurations that are energetically costly. The projection can be carried out analytically in the Gutzwiller approximation that offers an approximate way of calculating expectation values in the Gutzwiller projected wave function. This approach has proven to be very successful in strongly correlated systems such as the high temperature cuprate superconductors, the sodium cobaltates, and the heavy fermion compounds. In recent years, it has become increasingly evident that strongly correlated systems have a strong propensity towards forming inhomogeneous electronic states with spatially periodic superstrutural modulations. A good example is the commonly observed stripes and checkerboard states in high- Tc superconductors under a variety of conditions where superconductivity is weakened. There exists currently a real challenge and demand for new theoretical ideas and approaches that treats strongly correlated inhomogeneous electronic states, which is the subject matter of this thesis. This thesis contains four parts. In the first part of the thesis, the Gutzwiller approach is formulated in the grand canonical ensemble where, for the first time, a spatially (and spin) unrestricted Gutzwiller approximation (SUGA) is developed for studying inhomogeneous (both ordered and disordered) quantum electronic states in strongly correlated electron systems. The second part of the thesis applies the SUGA to the t-J model for doped Mott insulators which led to the discovery of checkerboard-like inhomogeneous electronic states competing with d-wave superconductivity, consistent with experimental observations made on several families of high-Tc superconductors. In the third part of the thesis, new

  1. [Correlation between ventricular volume calculated manually and by computer].

    Science.gov (United States)

    Gil Moreno, M; Martínez Ríos, M; Grande, F; Cisneros, F; García Moreira, C; Soní, J

    1980-01-01

    We present here a program of ventricular volumes measurements in which an area-lenght procedure and a digital computer were used. The results were compared with those obtained by the manual method using the same formula. The correlative estatistical analysis of these results showed a high index of 0.95 when compared to the telediastolic volumes obtained by both technics, while the index reached 0.99 in reference to the telesistolic volumes and the ejection fraction.

  2. Correlations in the impenetrable electron gas

    OpenAIRE

    Göhmann, F.; Its, A. R.; Korepin, V. E.

    1998-01-01

    We consider non-relativistic electrons in one dimension with infinitely strong repulsive delta function interaction. We calculate the long-time, large-distance asymptotics of field-field correlators in the gas phase. The gas phase at low temperatures is characterized by the ideal gas law. We calculate the exponential decay, the power law corrections and the constant factor of the asymptotics. Our results are valid at any temperature. They simplify at low temperatures, where they are easily re...

  3. Electronic structure study of strongly correlated Mott-insulators

    Science.gov (United States)

    Yin, Quan

    Strongly correlated electronic systems have presented the most challenging problems to condensed matter theorists for many years and this continues to be the case. They are complicated materials with active d or f orbitals, whose valence electrons are in the intermediate region between itinerant (band-like) and highly localized (atomic-like) limits, which demand genuine many-body treatment. Although dealing with strongly correlated systems is a notorious problem, they have drawn broad interests of both theoretical and experimental condensed matter physicists, with intensive studies carried out in the past and present. This is due to the most exotic properties associated with strongly correlated materials, such as high-temperature superconductivity, metal-insulator transition, volume collapse, Kondo effect, colossal magnetoresistance, and many others. Although density functional theory (DFT) within local density approximation (LDA) is very successful in describing a wide range of materials, it encounters difficulty in predicting strongly correlated systems. Traditionally, they have been studied by model Hamiltonians with empirical parameters. The development of dynamical mean field theory (DMFT) and its marriage to DFT have brought new hope for first-principle study of strongly correlated systems. In this work, electronic structures of select strongly correlated systems are studied using LDA+DMFT. As theoretical backgrounds, reviews of DFT and DMFT are given in the first few chapters, where we also introduce the philosophy and workflow of LDA+DMFT. In the following chapters, applications to transition metal oxides, undoped high-temperature superconductors and actinide oxides are presented, where electronic structures of these materials and other properties derived from electronic structures are calculated and compared with experiments where available. Generally good agreements have been found between theory and experiments.

  4. Quantum frustrated and correlated electron systems

    Directory of Open Access Journals (Sweden)

    P Thalmeier

    2008-06-01

    Full Text Available  Quantum phases and fluctuations in correlated electron systems with frustration and competing interactions are reviewed. In the localized moment case the S=1/2 J1 - J2 - model on a square lattice exhibits a rich phase diagram with magnetic as well as exotic hidden order phases due to the interplay of frustration and quantum fluctuations. Their signature in magnetocaloric quantities and the high field magnetization are surveyed. The possible quantum phase transitions are discussed and applied to layered vanadium oxides. In itinerant electron systems frustration is an emergent property caused by electron correlations. It leads to enhanced spin fluctuations in a very large region of momentum space and therefore may cause heavy fermion type low temperature anomalies as in the 3d spinel compound LiV2O4 . Competing on-site and inter-site electronic interactions in Kondo compounds are responsible for the quantum phase transition between nonmagnetic Kondo singlet phase and magnetic phase such as observed in many 4f compounds. They may be described by Kondo lattice and simplified Kondo necklace type models. Their quantum phase transitions are investigated by numerical exact diagonalization and analytical bond operator methods respectively.

  5. Electronic transport and dynamics in correlated heterostructures

    Science.gov (United States)

    Mazza, G.; Amaricci, A.; Capone, M.; Fabrizio, M.

    2015-05-01

    We investigate by means of the time-dependent Gutzwiller approximation the transport properties of a strongly correlated slab subject to Hubbard repulsion and connected with to two metallic leads kept at a different electrochemical potential. We focus on the real-time evolution of the electronic properties after the slab is connected to the leads and consider both metallic and Mott insulating slabs. When the correlated slab is metallic, the system relaxes to a steady state that sustains a finite current. The zero-bias conductance is finite and independent of the degree of correlations within the slab as long as the system remains metallic. On the other hand, when the slab is in a Mott insulating state, the external bias leads to currents that are exponentially activated by charge tunneling across the Mott-Hubbard gap, consistent with the Landau-Zener dielectric breakdown scenario.

  6. Correlative photoactivated localization and scanning electron microscopy.

    Directory of Open Access Journals (Sweden)

    Benjamin G Kopek

    Full Text Available The ability to localize proteins precisely within subcellular space is crucial to understanding the functioning of biological systems. Recently, we described a protocol that correlates a precise map of fluorescent fusion proteins localized using three-dimensional super-resolution optical microscopy with the fine ultrastructural context of three-dimensional electron micrographs. While it achieved the difficult simultaneous objectives of high photoactivated fluorophore preservation and ultrastructure preservation, it required a super-resolution optical and specialized electron microscope that is not available to many researchers. We present here a faster and more practical protocol with the advantage of a simpler two-dimensional optical (Photoactivated Localization Microscopy (PALM and scanning electron microscope (SEM system that retains the often mutually exclusive attributes of fluorophore preservation and ultrastructure preservation. As before, cryosections were prepared using the Tokuyasu protocol, but the staining protocol was modified to be amenable for use in a standard SEM without the need for focused ion beam ablation. We show the versatility of this technique by labeling different cellular compartments and structures including mitochondrial nucleoids, peroxisomes, and the nuclear lamina. We also demonstrate simultaneous two-color PALM imaging with correlated electron micrographs. Lastly, this technique can be used with small-molecule dyes as demonstrated with actin labeling using phalloidin conjugated to a caged dye. By retaining the dense protein labeling expected for super-resolution microscopy combined with ultrastructural preservation, simplifying the tools required for correlative microscopy, and expanding the number of useful labels we expect this method to be accessible and valuable to a wide variety of researchers.

  7. Correlative photoactivated localization and scanning electron microscopy.

    Science.gov (United States)

    Kopek, Benjamin G; Shtengel, Gleb; Grimm, Jonathan B; Clayton, David A; Hess, Harald F

    2013-01-01

    The ability to localize proteins precisely within subcellular space is crucial to understanding the functioning of biological systems. Recently, we described a protocol that correlates a precise map of fluorescent fusion proteins localized using three-dimensional super-resolution optical microscopy with the fine ultrastructural context of three-dimensional electron micrographs. While it achieved the difficult simultaneous objectives of high photoactivated fluorophore preservation and ultrastructure preservation, it required a super-resolution optical and specialized electron microscope that is not available to many researchers. We present here a faster and more practical protocol with the advantage of a simpler two-dimensional optical (Photoactivated Localization Microscopy (PALM)) and scanning electron microscope (SEM) system that retains the often mutually exclusive attributes of fluorophore preservation and ultrastructure preservation. As before, cryosections were prepared using the Tokuyasu protocol, but the staining protocol was modified to be amenable for use in a standard SEM without the need for focused ion beam ablation. We show the versatility of this technique by labeling different cellular compartments and structures including mitochondrial nucleoids, peroxisomes, and the nuclear lamina. We also demonstrate simultaneous two-color PALM imaging with correlated electron micrographs. Lastly, this technique can be used with small-molecule dyes as demonstrated with actin labeling using phalloidin conjugated to a caged dye. By retaining the dense protein labeling expected for super-resolution microscopy combined with ultrastructural preservation, simplifying the tools required for correlative microscopy, and expanding the number of useful labels we expect this method to be accessible and valuable to a wide variety of researchers.

  8. Metallothioneins for correlative light and electron microscopy.

    Science.gov (United States)

    Fernández de Castro, Isabel; Sanz-Sánchez, Laura; Risco, Cristina

    2014-01-01

    Structural biologists have been working for decades on new strategies to identify proteins in cells unambiguously. We recently explored the possibilities of using the small metal-binding protein, metallothionein (MT), as a tag to detect proteins in transmission electron microscopy. It had been reported that, when fused with a protein of interest and treated in vitro with gold salts, a single MT tag will build an electron-dense gold cluster ~1 nm in diameter; we provided proof of this principle by demonstrating that MT can be used to detect intracellular proteins in bacteria and eukaryotic cells. The method, which is compatible with a variety of sample processing techniques, allows specific detection of proteins in cells with exceptional sensitivity. We illustrated the applicability of the technique in a series of studies to visualize the intracellular distribution of bacterial and viral proteins. Immunogold labeling was fundamental to confirm the specificity of the MT-gold method. When proteins were double-tagged with green fluorescent protein and MT, direct correlative light and electron microscopy allowed visualization of the same macromolecular complexes with different spatial resolutions. MT-gold tagging might also become a useful tool for mapping proteins into the 3D-density maps produced by (cryo)-electron tomography. New protocols will be needed for double or multiple labeling of proteins, using different versions of MT with fluorophores of different colors. Further research is also necessary to render the MT-gold labeling procedure compatible with immunogold labeling on Tokuyasu cryosections and with cryo-electron microscopy of vitreous sections.

  9. Electronic properties of strongly correlated layered oxides

    Science.gov (United States)

    Lee, Wei-Cheng

    The two-dimensional electronic systems (2DESs) have kept surprising physicists for the last few decades. Examples include the integer and fractional quantum Hall effects, cuprate superconductivity, and graphene. This thesis is intended to develop suitable theoretical tools which can be generalized to study new types of 2DESs with strong correlation feature. The first part of this thesis describes the investigation of heterostructures made by Mott insulators. This work is mostly motivated by the significant improvement of techniques for layer-by-layer growth of transition metal oxides in the last few years. We construct a toy model based on generalized Hubbard model complemented with long-ranged Coulomb interaction, and we study it by Hartree-Fock theory, dynamical mean-field theory, and Thomas-Fermi theory. We argue that interesting 2D strongly correlated electronic systems can be created in such heterostructures under several conditions. Since these 2D systems are formed entirely due to the gap generated by electron-electron interaction, they are not addiabatically connected to a noninteracting electron states. This feature makes these 2D systems distinguish from the ones created in semiconductor heterostructures, and they may be potential systems having non-Fermi liquid behaviors. The second part of this thesis is devoted to the study of collective excitations in high-temperature superconductors. One important achievement in this work is to develop a time-dependent mean-field theory for t -- U -- J -- V model, an effective low energy model for cuprates. The time-dependent mean-field theory is proven to be identical to the generalized random-phase approximation (GRPA) which includes both the bubble and ladder diagrams. We propose that the famous 41 meV magnetic resonance mode observed in the inelastic neutron scattering measurements is a collective mode arising from a conjugation relation, which has been overlooked in previous work, between the antiferromagnetic

  10. Emergent behavior in strongly correlated electron systems

    Science.gov (United States)

    Pines, David

    2016-09-01

    I describe early work on strongly correlated electron systems (SCES) from the perspective of a theoretical physicist who, while a participant in their reductionist top-down beginnings, is now part of the paradigm change to a bottom-up ‘emergent’ approach with its focus on using phenomenology to find the organizing principles responsible for their emergent behavior disclosed by experiment—and only then constructing microscopic models that incorporate these. After considering the organizing principles responsible for the emergence of plasmons, quasiparticles, and conventional superconductivity in SCES, I consider their application to three of SCES’s sister systems, the helium liquids, nuclei, and the nuclear matter found in neutron stars. I note some recent applications of the random phase approximation and examine briefly the role that paradigm change is playing in two central problems in our field: understanding the emergence and subsequent behavior of heavy electrons in Kondo lattice materials; and finding the mechanism for the unconventional superconductivity found in heavy electron, organic, cuprate, and iron-based materials.

  11. Surface and volume photoemission of hot electrons from plasmonic nanoantennas

    DEFF Research Database (Denmark)

    Uskov, Alexander V.; Protsenko, Igor E.; Ikhsanov, Renat S.;

    2014-01-01

    We theoretically compare surface- and volume-based photoelectron emission from spherical nanoparticles, obtaining analytical expressions for the emission rate in both mechanisms. We show that the surface mechanism prevails, being unaffected by detrimental hot electron collisions....

  12. Read-only high accuracy volume holographic optical correlator

    Science.gov (United States)

    Zhao, Tian; Li, Jingming; Cao, Liangcai; He, Qingsheng; Jin, Guofan

    2011-10-01

    A read-only volume holographic correlator (VHC) is proposed. After the recording of all of the correlation database pages by angular multiplexing, a stand-alone read-only high accuracy VHC will be separated from the VHC recording facilities which include the high-power laser and the angular multiplexing system. The stand-alone VHC has its own low power readout laser and very compact and simple structure. Since there are two lasers that are employed for recording and readout, respectively, the optical alignment tolerance of the laser illumination on the SLM is very sensitive. The twodimensional angular tolerance is analyzed based on the theoretical model of the volume holographic correlator. The experimental demonstration of the proposed read-only VHC is introduced and discussed.

  13. Surface and volume photoemission of hot electrons from plasmonic nanoantennas

    DEFF Research Database (Denmark)

    Uskov, Alexander V.; Protsenko, Igor E.; Ikhsanov, Renat S.

    2014-01-01

    We theoretically compare surface- and volume-based photoelectron emission from spherical nanoparticles, obtaining analytical expressions for the emission rate in both mechanisms. We show that the surface mechanism prevails, being unaffected by detrimental hot electron collisions.......We theoretically compare surface- and volume-based photoelectron emission from spherical nanoparticles, obtaining analytical expressions for the emission rate in both mechanisms. We show that the surface mechanism prevails, being unaffected by detrimental hot electron collisions....

  14. Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms.

    Science.gov (United States)

    Vyboishchikov, Sergei F

    2016-12-05

    We report correlation energies, electron densities, and exchange-correlation potentials obtained from configuration interaction and density functional calculations on spherically confined He, Be, Be(2+) , and Ne atoms. The variation of the correlation energy with the confinement radius Rc is relatively small for the He, Be(2+) , and Ne systems. Curiously, the Lee-Yang-Parr (LYP) functional works well for weak confinements but fails completely for small Rc . However, in the neutral beryllium atom the CI correlation energy increases markedly with decreasing Rc . This effect is less pronounced at the density-functional theory level. The LYP functional performs very well for the unconfined Be atom, but fails badly for small Rc . The standard exchange-correlation potentials exhibit significant deviation from the "exact" potential obtained by inversion of Kohn-Sham equation. The LYP correlation potential behaves erratically at strong confinements. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  15. Correlating the properties of amorphous silicon with its flexibility volume

    Science.gov (United States)

    Fan, Zhao; Ding, Jun; Li, Qing-Jie; Ma, Evan

    2017-04-01

    For metallic glasses, "flexibility volume" has recently been introduced as a property-revealing indicator of the structural state the glass is in. This parameter incorporates the atomic volume and the vibrational mean-square displacement, to combine both static structure and dynamics information. Flexibility volume was shown to quantitatively correlate with the properties of metallic glasses [J. Ding et al., Nat. Commun. 7, 13733 (2016), 10.1038/ncomms13733]. However, it remains to be examined if this parameter is useful for other types of glasses with bonding characteristics, atomic packing structures, as well as properties that are distinctly different from metallic glasses. In this paper, we tackle this issue through systematic molecular-dynamics simulations of amorphous silicon (a -Si) models produced with different cooling rates, as a -Si is a prototypical covalently bonded network glass whose structure and properties cannot be characterized using structural parameters such as free volume used for metallic and polymeric glasses. Specifically, we demonstrate a quantitative prediction of the shear modulus of a -Si from the flexibility for atomic motion. This flexibility volume descriptor, when evaluated on the atomic scale, is shown to also correlate well with local packing, as well as with the propensity for thermal relaxations and shear transformations, providing a metric to map out and explain the structural and mechanical heterogeneity in the amorphous material. This case study of a model of covalently bonded network a -Si, together with our earlier demonstration for metallic glasses, points to the universality of flexibility volume as an indicator of the structure state to link with properties, applicable across amorphous materials with different chemical bonding and atomic packing structures.

  16. Finite volume form factors and correlation functions at finite temperature

    CERN Document Server

    Pozsgay, Balázs

    2009-01-01

    In this thesis we investigate finite size effects in 1+1 dimensional integrable QFT. In particular we consider matrix elements of local operators (finite volume form factors) and vacuum expectation values and correlation functions at finite temperature. In the first part of the thesis we give a complete description of the finite volume form factors in terms of the infinite volume form factors (solutions of the bootstrap program) and the S-matrix of the theory. The calculations are correct to all orders in the inverse of the volume, only exponentially decaying (residual) finite size effects are neglected. We also consider matrix elements with disconnected pieces and determine the general rule for evaluating such contributions in a finite volume. The analytic results are tested against numerical data obtained by the truncated conformal space approach in the Lee-Yang model and the Ising model in a magnetic field. In a separate section we also evaluate the leading exponential correction (the $\\mu$-term) associate...

  17. Putamen volume correlates with obsessive compulsive characteristics in healthy population.

    Science.gov (United States)

    Kubota, Yasutaka; Sato, Wataru; Kochiyama, Takanori; Uono, Shota; Yoshimura, Sayaka; Sawada, Reiko; Sakihama, Morimitsu; Toichi, Motomi

    2016-03-30

    Obsessions and compulsions (OCs) are frequent in healthy subjects; however neural backgrounds of the subclinical OCs were largely unknown. Results from recent studies suggested involvement of the putamen in the OC traits. To investigate this issue, 49 healthy subjects were assessed using structural magnetic resonance imaging (MRI) and the Maudsley Obsessive Compulsive Inventory (MOCI). Anatomical delineation on MRI yielded the global volume and local shape of the putamen. Other striatal structures (the caudate nucleus and globus pallidus) were also examined for exploratory purpose. The relationship between volume/shape of each structures and MOCI measure was analyzed, with sex, age, state anxiety, trait anxiety, and full-scale Intelligence Quotient regressed out. The volume analysis revealed a positive relationship between the MOCI total score and the bilateral putamen volumes. The shape analysis demonstrated associations between the higher MOCI total score and hypertrophy of the anterior putamen in both hemispheres. The present study firstly revealed that the volume changes of the putamen correlated with the manifestation of subclinical OC traits. The dysfunctional cortico-anterior striatum networks seemed to be one of the neuronal subsystems underlying the subclinical OC traits.

  18. Optical response of correlated electron systems

    Science.gov (United States)

    Maslov, Dmitrii L.; Chubukov, Andrey V.

    2017-02-01

    Recent progress in experimental techniques has made it possible to extract detailed information on dynamics of carriers in a correlated electron material from its optical conductivity, σ (Ω,T) . This review consists of three parts, addressing the following three aspects of optical response: (1) the role of momentum relaxation; (2) Ω /T scaling of the optical conductivity of a Fermi-liquid metal, and (3) the optical conductivity of non-Fermi-liquid metals. In the first part (section 2), we analyze the interplay between the contributions to the conductivity from normal and umklapp electron–electron scattering. As a concrete example, we consider a two-band metal and show that although its optical conductivity is finite it does not obey the Drude formula. In the second part (sections 3 and 4), we re-visit the Gurzhi formula for the optical scattering rate, 1/τ (Ω,T)\\propto {{ Ω }2}+4{π2}{{T}2} , and show that a factor of 4{π2} is the manifestation of the ‘first-Matsubara-frequency rule’ for boson response, which states that 1/τ (Ω,T) must vanish upon analytic continuation to the first boson Matsubara frequency. However, recent experiments show that the coefficient b in the Gurzhi-like form, 1/τ (Ω,T)\\propto {{ Ω }2}+b{π2}{{T}2} , differs significantly from b  =  4 in most of the cases. We suggest that the deviations from Gurzhi scaling may be due to the presence of elastic but energy-dependent scattering, which decreases the value of b below 4, with b  =  1 corresponding to purely elastic scattering. In the third part (section 5), we consider the optical conductivity of metals near quantum phase transitions to nematic and spin-density-wave states. In the last case, we focus on ‘composite’ scattering processes, which give rise to a non-Fermi-liquid behavior of the optical conductivity at T  =  0: {σ\\prime}(Ω )\\propto {{ Ω }-1/3} at low frequencies and {σ\\prime}(Ω )\\propto {{ Ω }-1} at higher frequencies. We

  19. Superconductivity, Antiferromagnetism, and Kinetic Correlation in Strongly Correlated Electron Systems

    Directory of Open Access Journals (Sweden)

    Takashi Yanagisawa

    2015-01-01

    Full Text Available We investigate the ground state of two-dimensional Hubbard model on the basis of the variational Monte Carlo method. We use wave functions that include kinetic correlation and doublon-holon correlation beyond the Gutzwiller ansatz. It is still not clear whether the Hubbard model accounts for high-temperature superconductivity. The antiferromagnetic correlation plays a key role in the study of pairing mechanism because the superconductive phase exists usually close to the antiferromagnetic phase. We investigate the stability of the antiferromagnetic state when holes are doped as a function of the Coulomb repulsion U. We show that the antiferromagnetic correlation is suppressed as U is increased exceeding the bandwidth. High-temperature superconductivity is possible in this region with enhanced antiferromagnetic spin fluctuation and pairing interaction.

  20. Design study report. Volume 2: Electronic unit

    Science.gov (United States)

    1973-01-01

    The recording system discussed is required to record and reproduce wideband data from either of the two primary Earth Resources Technology Satellite sensors: Return Beam Vidicon (RBV) camera or Multi-Spectral Scanner (MSS). The camera input is an analog signal with a bandwidth from dc to 3.5 MHz; this signal is accommodated through FM recording techniques which provide a recorder signal-to-noise ratio in excess of 39 db, black-to-white signal/rms noise, over the specified bandwidth. The MSS provides, as initial output, 26 narrowband channels. These channels are multiplexed prior to transmission, or recording, into a single 15 Megabit/second digital data stream. Within the recorder, the 15 Megabit/second NRZL signal is processed through the same FM electronics as the RBV signal, but the basic FM standards are modified to provide an internal, 10.5 MHz baseland response with signal-to-noise ratio of about 25 db. Following FM demodulation, however, the MSS signal is digitally re-shaped and re-clocked so that good bit stability and signal-to-noise exist at the recorder output.

  1. Volume changes in glass induced by an electron beam

    Energy Technology Data Exchange (ETDEWEB)

    Gavenda, Tadeáš, E-mail: gavendat@vscht.cz [Department of Glass and Ceramics, Institute of Chemical Technology, Technická 5, CZ-166 28 Prague (Czech Republic); Gedeon, Ondrej [Department of Glass and Ceramics, Institute of Chemical Technology, Technická 5, CZ-166 28 Prague (Czech Republic); Jurek, Karel [Institute of Physics, Academy of the Czech Republic, Na Slovance 2, CZ-182 21 Prague (Czech Republic)

    2014-03-01

    Three glasses (float, borosilicate float and Schott D263 glasses) were irradiated by 50 keV electron beams with doses within the range of 0.21–318.5 kC/m{sup 2}. Volume changes induced by electron bombarding were monitored by means of Atomic Force Microscopy. Incubation doses, related to mobility of alkali ions, were measured. Low doses showed compaction of all glasses while higher doses revealed volume inflation, except for borosilicate float glass. Both surfaces of float glass were irradiated and significant differences between them were found.

  2. Volume changes in glass induced by an electron beam

    Science.gov (United States)

    Gavenda, Tadeáš; Gedeon, Ondrej; Jurek, Karel

    2014-03-01

    Three glasses (float, borosilicate float and Schott D263 glasses) were irradiated by 50 keV electron beams with doses within the range of 0.21-318.5 kC/m2. Volume changes induced by electron bombarding were monitored by means of Atomic Force Microscopy. Incubation doses, related to mobility of alkali ions, were measured. Low doses showed compaction of all glasses while higher doses revealed volume inflation, except for borosilicate float glass. Both surfaces of float glass were irradiated and significant differences between them were found.

  3. Electronic correlations in insulators, metals and superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Sentef, Michael Andreas

    2010-12-03

    In this thesis dynamical mean-field methods in combination with a continuous-time quantum Monte Carlo impurity solver are used to study selected open problems of condensed matter theory. These problems comprise the effect of correlations and their quantification in covalent band insulators, non-local correlation effects and their intriguing consequences in frustrated two-dimensional systems, and a phenomenological approach to investigate temperature-dependent transport in graphene in the presence of disorder. (orig.)

  4. Electron-electron correlations in square-well quantum dots: direct energy minimization approach.

    Science.gov (United States)

    Goto, Hidekazu; Hirose, Kikuji

    2011-04-01

    Electron-electron correlations in two-dimensional square-well quantum dots are investigated using the direct energy minimization scheme. Searches for groundstate charges and spin configurations are performed with varying the sizes of dots and the number of electrons. For a two-electron system, a standout difference between the configurations with and without counting correlation energy is demonstrated. The emergence and melting of Wigner-molecule-like structures arising from the interplay between the kinetic energy and Coulombic interaction energy are described. Electron-electron correlation energies and addition energy spectra are calculated, and special electron numbers related to peculiar effects of the square well are extracted.

  5. STIR: Novel Electronic States by Gating Strongly Correlated Materials

    Science.gov (United States)

    2016-03-01

    understood, has long been the foundation for electronic devices. What if we could apply these techniques to a much broader range of materials ? This short...grant aimed at demonstrating such large potential modulations in correlated electron materials using a technique known as electrolyte gating. This...of Papers published in non peer-reviewed journals: Final Report: STIR: Novel Electronic States by Gating Strongly Correlated Materials Report Title

  6. Near-infrared branding efficiently correlates light and electron microscopy.

    Science.gov (United States)

    Bishop, Derron; Nikić, Ivana; Brinkoetter, Mary; Knecht, Sharmon; Potz, Stephanie; Kerschensteiner, Martin; Misgeld, Thomas

    2011-06-05

    The correlation of light and electron microscopy of complex tissues remains a major challenge. Here we report near-infrared branding (NIRB), which facilitates such correlation by using a pulsed, near-infrared laser to create defined fiducial marks in three dimensions in fixed tissue. As these marks are fluorescent and can be photo-oxidized to generate electron contrast, they can guide re-identification of previously imaged structures as small as dendritic spines by electron microscopy.

  7. Electron correlation and relativity of the 5f electrons in the U-Zr alloy system

    Science.gov (United States)

    Söderlind, P.; Sadigh, B.; Lordi, V.; Landa, A.; Turchi, P. E. A.

    2014-01-01

    We address a recently communicated conception that spin-orbit interaction and strong electron correlations are important for the metal fuel U-Zr system. Here, we show that (i) relativistic effects only marginally correct the uranium metal equation-of-state and (ii) addition of onsite Coulomb repulsion leads to an unphysical magnetic ground state of the body-centered cubic (γ) phase and a grossly overestimated equilibrium volume. Consequently, LSDA + U is deemed unsuitable for describing the electronic structure of the U-Zr system. Recently, Xiong et al. [1] reported on thermodynamic modeling of the U-Zr system motivated by its potential as a nuclear fuel for fast breeder reactors. This work [1] came on the heels of another report by Landa et al. [2] on the same system, but with very different results for the formation enthalpies and ultimate conclusion on the U-Zr phase diagram. The authors [1] argue that their calculated energetics are significantly more accurate than that by Landa et al. [2], and they further attribute the difference to strong electron correlations and the relativistic spin-orbit interaction.In the present letter we show that uranium metal, and thus the U-Zr metal nuclear fuel system, possess weakly correlated electrons that are adequately described within density-functional theory in the generalized gradient approximation, and that addition of onsite Coulomb repulsion using the LSDA + U formalism leads to finite magnetization of the γ phase in contradiction to experiments. Furthermore, we show that spin-orbit interaction is quite weak in uranium metal and that its inclusion will not significantly change the chemical bonding and formation enthalpies.In order to illustrate our arguments, we perform comparative electronic-structure calculations using the full-potential linear augmented plane-wave (FPLAPW) method and the projector augmented plane-wave (PAW) method as implemented in the Wien2K [3] and VASP [4] codes. The Wien2K computations are set

  8. Volume scanning electron microscopy for imaging biological ultrastructure.

    Science.gov (United States)

    Titze, Benjamin; Genoud, Christel

    2016-11-01

    Electron microscopy (EM) has been a key imaging method to investigate biological ultrastructure for over six decades. In recent years, novel volume EM techniques have significantly advanced nanometre-scale imaging of cells and tissues in three dimensions. Previously, this had depended on the slow and error-prone manual tasks of cutting and handling large numbers of sections, and imaging them one-by-one with transmission EM. Now, automated volume imaging methods mostly based on scanning EM (SEM) allow faster and more reliable acquisition of serial images through tissue volumes and achieve higher z-resolution. Various software tools have been developed to manipulate the acquired image stacks and facilitate quantitative analysis. Here, we introduce three volume SEM methods: serial block-face electron microscopy (SBEM), focused ion beam SEM (FIB-SEM) and automated tape-collecting ultramicrotome SEM (ATUM-SEM). We discuss and compare their capabilities, provide an overview of the full volume SEM workflow for obtaining 3D datasets and showcase different applications for biological research.

  9. Relativistic internally contracted multireference electron correlation methods

    CERN Document Server

    Shiozaki, Toru

    2015-01-01

    We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the basis of the four-component Dirac Hamiltonian, enabling accurate simulations of relativistic, quasi-degenerate electronic structure of molecules containing transition-metal and heavy elements. Our derivation and implementation of ic-MRCI and CASPT2 are based on an automatic code generator that translates second-quantized ans\\"atze to tensor-based equations, and to efficient computer code. NEVPT2 is derived and implemented manually. The rovibrational transition energies and absorption spectra of HI and TlH are presented to demonstrate the accuracy of these methods.

  10. Electron correlations and silicon nanocluster energetics

    OpenAIRE

    2016-01-01

    The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going beyond density functional theory (DFT), because their contributions may change a subtle energy order of competitive structures. To analyze this problem, we consider, as an example, the energetics of silicon nanoclusters passivated by hydrogen Si$_{10}$H$_{...

  11. Correlated electronic structure of CeN

    Energy Technology Data Exchange (ETDEWEB)

    Panda, S.K., E-mail: swarup.panda@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Di Marco, I. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Delin, A. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); KTH Royal Institute of Technology, School of Information and Communication Technology, Department of Materials and Nano Physics, Electrum 229, SE-164 40 Kista (Sweden); KTH Royal Institute of Technology, Swedish e-Science Research Center (SeRC), SE-100 44 Stockholm (Sweden); Eriksson, O., E-mail: olle.eriksson@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden)

    2016-04-15

    Highlights: • The electronic structure of CeN is studied within the GGA+DMFT approach using SPTF and Hubbard I approximation. • 4f spectral functions from SPTF and Hubbard I are coupled to explain the various spectroscopic manifestations of CeN. • The calculated XPS and BIS spectra show good agreement with the corresponding experimental spectra. • The contribution of the various l-states and the importance of cross-sections for the photoemission process are analyzed. - Abstract: We have studied in detail the electronic structure of CeN including spin orbit coupling (SOC) and electron–electron interaction, within the dynamical mean-field theory combined with density-functional theory in generalized gradient approximation (GGA+DMFT). The effective impurity problem has been solved through the spin-polarized T-matrix fluctuation-exchange (SPTF) solver and the Hubbard I approximation (HIA). The calculated l-projected atomic partial densities of states and the converged potential were used to obtain the X-ray-photoemission-spectra (XPS) and Bremstrahlung Isochromat spectra (BIS). Following the spirit of Gunnarsson–Schonhammer model, we have coupled the SPTF and HIA 4f spectral functions to explain the various spectroscopic manifestations of CeN. Our computed spectra in such a coupled scheme explain the experimental data remarkably well, establishing the validity of our theoretical model in analyzing the electronic structure of CeN. The contribution of the various l-states in the total spectra and the importance of cross sections are also analyzed in detail.

  12. Electron correlation and bond-length alternation in polyene chains

    Energy Technology Data Exchange (ETDEWEB)

    Kuprievich, V.A.

    1986-11-01

    The PPP model is used to consider polyene chains in the ground state with allowance for the interaction of the electrons with core deformations. The stationary wave functions describing the electron correlations are derived as antisymmetrized products of two-electron functions optimized with respect to all variational parameters. The bond-length alternation can be related to the characteristics of the electron-electron potential; one can allow approximately for the effects of interaction between electrons at adjacent centers on the alternation by renormalizing the parameters in the Hubbard model.

  13. An extension of digital volume correlation for multimodality image registration

    Science.gov (United States)

    Tudisco, E.; Jailin, C.; Mendoza, A.; Tengattini, A.; Andò, E.; Hall, Stephen A.; Viggiani, Gioacchino; Hild, F.; Roux, S.

    2017-09-01

    The question of registering two images (or image volumes) acquired with different modalities, and thus exhibiting different contrast, at different positions is addressed based on an extension of global digital image (or volume) correlation. A specific comparison metric is introduced allowing the signature of the different phases to be related. A first solution consists of a Gaussian mixture to describe the joint distribution of gray levels, which not only provides a matching of both images, but also offers a natural segmentation indicator. A second ‘self-adapting’ solution does not include any postulated a priori model for the joint histogram and leads to a registration of the images based on their initial histograms. The algorithm is implemented with a pyramidal multiscale framework for the sake of robustness. The proposed multiscale technique is tested on two 3D images obtained from x-ray and neutron tomography respectively. The proposed approach brings the two images to coincidence with a sub-pixel accuracy and allows for a ‘natural’ segmentation of the different phases.

  14. Correlating substituent parameter values to electron transport properties of molecules

    Science.gov (United States)

    Vedova-Brook, Natalie; Matsunaga, Nikita; Sohlberg, Karl

    2004-03-01

    There are a vast number of organic compounds that could be considered for use in molecular electronics. Because of this, the need for efficient and economical screening tools has emerged. We demonstrate that the substituent parameter values ( σ), commonly found in advanced organic chemistry textbooks, correlate strongly with features of the charge migration process, establishing them as useful indicators of electronic properties. Specifically, we report that ab initio derived electronic charge transfer values for 16 different substituted aromatic molecules for molecular junctions correlate to the σ values with a correlation coefficient squared ( R2) of 0.863.

  15. Size, dimensionality, and strong electron correlation in nanoscience.

    Science.gov (United States)

    Brus, Louis

    2014-10-21

    In electronic structure theory, electron-electron repulsion is normally considered only in an average (or mean field) sense, for example, in a single Hartree-Fock determinant. This is the simple molecular orbital model, which is often a good approximation for molecules. In infinite systems, this averaging treatment leads to delocalized electronic bands, an excellent description of bulk 3D sp(3) semiconductors. However, in reality electrons try to instantaneously avoid each other; their relative motion is correlated. Strong electron-electron repulsion and correlation create new collective states and cause new femtosecond kinetic processes. This is especially true in 1D and 2D systems. The quantum size effect, a single electron property, is widely known: the band gap increases with decreasing size. This Account focuses on the experimental consequences of strong correlation. We first describe π-π* excited states in carbon nanotubes (CNTs). To obtain the spectra of individual CNTs, we developed a white-light, right-angle resonant Rayleigh scattering method. Discrete exciton transitions dominate the optical absorption spectra of both semiconducting and metallic tubes. Excitons are bound neutral excited states in which the electron and hole tightly orbit each other due to their mutual Coulomb attraction. We then describe more generally the independent roles of size and dimensionality in nanoelectronic structure, using additional examples from graphene, trans-polyacetylene chains, transition metal dichalcogenides, organic/inorganic Pb iodide perovskites, quantum dots, and pentacene van der Waals crystals. In 1D and 2D chemical systems, the electronic band structure diagram can be a poor predictor of properties if explicit correlation is not considered. One- and two-dimensional systems show quantum confinement and especially strong correlation as compared with their 3D parent systems. The Coulomb interaction is enhanced because the electrons are on the surface. One- and

  16. Correlative Stochastic Optical Reconstruction Microscopy and Electron Microscopy

    OpenAIRE

    Doory Kim; Deerinck, Thomas J.; Sigal, Yaron M.; Babcock, Hazen P.; Ellisman, Mark H.; Xiaowei Zhuang

    2015-01-01

    Correlative fluorescence light microscopy and electron microscopy allows the imaging of spatial distributions of specific biomolecules in the context of cellular ultrastructure. Recent development of super-resolution fluorescence microscopy allows the location of molecules to be determined with nanometer-scale spatial resolution. However, correlative super-resolution fluorescence microscopy and electron microscopy (EM) still remains challenging because the optimal specimen preparation and ima...

  17. Many electron correlations in stage-1 graphene intercalation compounds

    Energy Technology Data Exchange (ETDEWEB)

    Acharya, Sidharth, E-mail: AcharyaSidharth19@yahoo.in; Sharma, Raman, E-mail: sramanb70@mailcity.com [Department of Physics Himachal Pradesh University, Shimla, Shimla-171005 (India)

    2015-05-15

    Many electron correlations in stage-1 graphene intercalation compounds (GICs) are studied in generalized-random-phase-approximation. With this approximation, we are able to study short range exchange and correlation effects in GICs. These exchange correlations leads to BCS superconducting states in which one electron correlates with another via its correlation hole to form a stable pair of electrons known as Cooper pair. Cooper pair energies are calculated as the excitations in S(q,ω) following a method similar to exciton energy calculations. Short range effects governing local field correction G(q,ω) are studied for all wave vectors and frequencies. We have found a reasonable agreement between our results and the earlier theoretical results.

  18. A Tale of Two Electrons: Correlation at High Density

    CERN Document Server

    Loos, Pierre-François

    2010-01-01

    We review our recent progress in the determination of the high-density correlation energy $\\Ec$ in two-electron systems. Several two-electron systems are considered, such as the well known helium-like ions (helium), and the Hooke's law atom (hookium). We also present results regarding two electrons on the surface of a sphere (spherium), and two electrons trapped in a spherical box (ballium). We also show that, in the large-dimension limit, the high-density correlation energy of two opposite-spin electrons interacting {\\em via} a Coulomb potential is given by $\\Ec \\sim -1/(8D^2)$ for any radial external potential $V(r)$, where $D$ is the dimensionality of the space. This result explains the similarity of $\\Ec$ in the previous two-electron systems for $D=3$.

  19. Correlative light and electron microscopy : strategies and applications

    NARCIS (Netherlands)

    Driel, Linda Francina van

    2011-01-01

    Correlative light and electron microscopy (CLEM) refers to the observation of the same structures or ultrastructures with both light microscopy (LM) and electron microscopy (EM). LM provides an overview of the studied material, and enables the quick localization of structures that are fluorescently

  20. Power law cross-correlations between price change and volume change of Indian stocks

    Science.gov (United States)

    Hasan, Rashid; Mohammed Salim, M.

    2017-05-01

    We study multifractal long-range correlations and cross-correlations of daily price change and volume change of 50 stocks that comprise Nifty index of National Stock Exchange, Mumbai, using MF-DFA and MF-DCCA methods. We find that the time series of price change are uncorrelated, whereas anti-persistent long-range multifractal correlations are found in volume change series. We also find antipersistent long-range multifractal cross-correlations between the time series of price change and volume change. As multifractality is a signature of complexity, we estimate complexity parameters of the time series of price change, volume change, and cross-correlated price-volume change by fitting the fourth-degree polynomials to their multifractal spectra. Our results indicate that the time series of price change display high complexity, whereas the time series of volume change and cross-correlated price-volume change display low complexity.

  1. Correlative In Vivo 2 Photon and Focused Ion Beam Scanning Electron Microscopy of Cortical Neurons

    Science.gov (United States)

    Maco, Bohumil; Holtmaat, Anthony; Cantoni, Marco; Kreshuk, Anna; Straehle, Christoph N.; Hamprecht, Fred A.; Knott, Graham W.

    2013-01-01

    Correlating in vivo imaging of neurons and their synaptic connections with electron microscopy combines dynamic and ultrastructural information. Here we describe a semi-automated technique whereby volumes of brain tissue containing axons and dendrites, previously studied in vivo, are subsequently imaged in three dimensions with focused ion beam scanning electron microcopy. These neurites are then identified and reconstructed automatically from the image series using the latest segmentation algorithms. The fast and reliable imaging and reconstruction technique avoids any specific labeling to identify the features of interest in the electron microscope, and optimises their preservation and staining for 3D analysis. PMID:23468982

  2. Correlative in vivo 2 photon and focused ion beam scanning electron microscopy of cortical neurons.

    Directory of Open Access Journals (Sweden)

    Bohumil Maco

    Full Text Available Correlating in vivo imaging of neurons and their synaptic connections with electron microscopy combines dynamic and ultrastructural information. Here we describe a semi-automated technique whereby volumes of brain tissue containing axons and dendrites, previously studied in vivo, are subsequently imaged in three dimensions with focused ion beam scanning electron microcopy. These neurites are then identified and reconstructed automatically from the image series using the latest segmentation algorithms. The fast and reliable imaging and reconstruction technique avoids any specific labeling to identify the features of interest in the electron microscope, and optimises their preservation and staining for 3D analysis.

  3. Perspective: Explicitly correlated electronic structure theory for complex systems

    Science.gov (United States)

    Grüneis, Andreas; Hirata, So; Ohnishi, Yu-ya; Ten-no, Seiichiro

    2017-02-01

    The explicitly correlated approach is one of the most important breakthroughs in ab initio electronic structure theory, providing arguably the most compact, accurate, and efficient ansatz for describing the correlated motion of electrons. Since Hylleraas first used an explicitly correlated wave function for the He atom in 1929, numerous attempts have been made to tackle the significant challenges involved in constructing practical explicitly correlated methods that are applicable to larger systems. These include identifying suitable mathematical forms of a correlated wave function and an efficient evaluation of many-electron integrals. R12 theory, which employs the resolution of the identity approximation, emerged in 1985, followed by the introduction of novel correlation factors and wave function ansätze, leading to the establishment of F12 theory in the 2000s. Rapid progress in recent years has significantly extended the application range of explicitly correlated theory, offering the potential of an accurate wave-function treatment of complex systems such as photosystems and semiconductors. This perspective surveys explicitly correlated electronic structure theory, with an emphasis on recent stochastic and deterministic approaches that hold significant promise for applications to large and complex systems including solids.

  4. The Correlation between Ultrasound Testicular Volume and Conventional Semen Parameters in Albanian Subfertile Males

    Directory of Open Access Journals (Sweden)

    Adrian Kristo

    2014-09-01

    CONCLUSION: Testicular volume has a direct correlation with semen parameters and the critical total testicular volume indicating normal testicular function is approximately 26.6 ml (the mean testicular volume 13.3 ml. The measurement of testicular volume can be helpful for assessing fertility at the initial physical examination.

  5. Equivalent electron correlations in nonsequential double ionization of noble atoms

    Science.gov (United States)

    Dong, Shansi; Han, Qiujing; Zhang, Jingtao

    2017-02-01

    Electron correlation is encoded directly in the distribution of the energetic electrons produced in a recollision-impact double ionization process, and varies with the laser field and the target atoms. In order to get equivalent electron correlation effects, one should enlarge the laser intensity cubically and the laser frequency linearly in proportion to the second ionization potentials of the target atoms. The physical mechanism behind the transform is to keep the ponderomotive parameter unchanged when the laser frequency is enlarged. Project supported by the National Natural Science Foundation of China (Grant Nos. 61475168 and 11674231) and sponsored by Shanghai Gaofeng & Gaoyuan Project for University Academic Program Development (Zhang).

  6. High-harmonic generation enhanced by dynamical electron correlation

    CERN Document Server

    Tikhomirov, Iliya; Ishikawa, Kenichi L

    2016-01-01

    We theoretically study multielectron effects in high-harmonic generation (HHG), using all-electron first-principles simulations for a one-dimensional (1D) model atom. In addition to usual plateau and cutoff (from a cation in the present case, since the neutral is immediately ionized), we find a prominent resonance peak far above the plateau and a second plateau extended beyond the first cutoff. These features originate from the dication response enhanced by orders of magnitude due to the action of the Coulomb force from the rescattering electron, and, hence, are a clear manifestation of electron correlation. Although the present simulations are done in 1D, the physical mechanism underlying the dramatic enhancement is expected to hold also for three-dimensional real systems. This will provide new possibilities to explore dynamical electron correlation in intense laser fields using HHG, which is usually considered to be of single-electron nature in most cases.

  7. Probing electron correlation and nuclear dynamics in Momentum Space

    Energy Technology Data Exchange (ETDEWEB)

    Deleuze, M S; Hajgato, B; Morini, F; Knippenberg, S, E-mail: michael.deleuze@uhasselt.b [Research Group of Theoretical Chemistry, Department SBG, Hasselt University, Agoralaan, Gebouw D, B3590 Diepenbeek (Belgium)

    2010-02-01

    Orbital imaging experiments employing Electron Momentum Spectroscopy are subject to many complications, such as distorted wave effects, conformational mobility in the electronic ground state, ultra-fast nuclear dynamics in the final state, or a dispersion of the ionization intensity over electronically excited (shake-up) configurations of the cation. The purpose of the present contribution is to illustrate how a proper treatment of these complications enables us to probe in momentum space the consequences of electron correlation and nuclear dynamics in neutral and cationic states.

  8. Electron correlation within the relativistic no-pair approximation

    DEFF Research Database (Denmark)

    Almoukhalalati, Adel; Knecht, Stefan; Jensen, Hans Jørgen Aa

    2016-01-01

    This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy....... In practice, what is reported is the basis set correlation energy, where the "exact" value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding......-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets...

  9. PREFACE: International Conference on Strongly Correlated Electron Systems (SCES 2011)

    Science.gov (United States)

    Littlewood, P. B.; Lonzarich, G. G.; Saxena, S. S.; Sutherland, M. L.; Sebastian, S. E.; Artacho, E.; Grosche, F. M.; Hadzibabic, Z.

    2012-11-01

    The Strongly Correlated Electron Systems Conference (SCES) 2011, was held from 29 August-3 September 2011, in Cambridge, UK. SCES'2011 was dedicated to 100 years of superconductivity and covered a range of topics in the area of strongly correlated systems. The correlated electronic and magnetic materials featured include f-electron based heavy fermion intermetallics and d-electron based transition metal compounds. The meeting welcomed to Cambridge 657 participants from 23 countries, who presented 127 talks (including 16 plenary, 57 invited, and 54 contributed) and 736 posters in 40 sessions over five full days of meetings. This proceedings volume contains papers reporting on the science presented at the meeting. This work deepens our understanding of the rich physical phenomena that arise from correlation effects. Strongly correlated systems are known for their remarkable array of emergent phenomena: the traditional subjects of superconductivity, magnetism and metal-insulator transitions have been joined by non-Fermi liquid phenomena, topologically protected quantum states, atomic and photonic gases, and quantum phase transitions. These are some of the most challenging and interesting phenomena in science. As well as the science driver, there is underlying interest in energy-dense materials, which make use of 'small' electrons packed to the highest possible density. These are by definition 'strongly correlated'. For example: good photovoltaics must be efficient optical absorbers, which means that photons will generate tightly bound electron-hole pairs (excitons) that must then be ionised at a heterointerface and transported to contacts; efficient solid state refrigeration depends on substantial entropy changes in a unit cell, with large local electrical or magnetic moments; efficient lighting is in a real sense the inverse of photovoltaics; the limit of an efficient battery is a supercapacitor employing mixed valent ions; fuel cells and solar to fuel conversion

  10. Explicit inclusion of electronic correlation effects in molecular dynamics

    Science.gov (United States)

    Julien, Jean-Pierre; Kress, Joel D.; Zhu, Jian-Xin

    2017-07-01

    We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for the inhomogeneity inherent in the process of quantum molecular dynamics (MD) simulations. We also propose an efficient algorithm based on the second-moment approximation to the electronic density of states for the search of the optimal variation parameters, from which the renormalized interatomic MD potentials are fully determined. By considering a minimal one-correlated-orbital Anderson model with parameterized spatial dependence of tight-binding hopping integrals, this fast GA-MD method is benchmarked with that using exact diagonalization to solve the GA variational parameters. The efficiency and accuracy are illustrated. We have demonstrated the effect of temperature coupled with electronic correlation on structural properties simulated with MD. This method will open up an unprecedented opportunity enabling large-scale quantum MD simulations of strongly correlated electronic materials.

  11. Self-limited kinetics of electron doping in correlated oxides

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Jikun, E-mail: jikunchen@seas.harvard.edu; Zhou, You; Jiang, Jun; Shi, Jian; Ramanathan, Shriram [School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138 (United States); Middey, Srimanta; Chakhalian, Jak [Department of Physics, University of Arkansas, Fayetteville, Arkansas 72701 (United States); Chen, Nuofu [State Key Laboratory of Alternate Electrical Power System with Renewable Energy Source, North China Electric Power University, Beijing 102206 (China); Chen, Lidong; Shi, Xun [CAS Key Laboratory of Materials for Energy Conversion, Shanghai institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Döbeli, Max [Laboratory of Ion Beam Physics, ETH Zurich, Zurich 8093 (Switzerland)

    2015-07-20

    Electron doping by hydrogenation can reversibly modify the electrical properties of complex oxides. We show that in order to realize large, fast, and reversible response to hydrogen, it is important to consider both the electron configuration on the transition metal 3d orbitals, as well as the thermodynamic stability in nickelates. Specifically, large doping-induced resistivity modulations ranging several orders of magnitude change are only observed for rare earth nickelates with small ionic radii on the A-site, in which case both electron correlation effects and the meta-stability of Ni{sup 3+} are important considerations. Charge doping via metastable incorporation of ionic dopants is of relevance to correlated oxide-based devices where advancing approaches to modify the ground state electronic properties is an important problem.

  12. Self-limited kinetics of electron doping in correlated oxides

    Science.gov (United States)

    Chen, Jikun; Zhou, You; Middey, Srimanta; Jiang, Jun; Chen, Nuofu; Chen, Lidong; Shi, Xun; Döbeli, Max; Shi, Jian; Chakhalian, Jak; Ramanathan, Shriram

    2015-07-01

    Electron doping by hydrogenation can reversibly modify the electrical properties of complex oxides. We show that in order to realize large, fast, and reversible response to hydrogen, it is important to consider both the electron configuration on the transition metal 3d orbitals, as well as the thermodynamic stability in nickelates. Specifically, large doping-induced resistivity modulations ranging several orders of magnitude change are only observed for rare earth nickelates with small ionic radii on the A-site, in which case both electron correlation effects and the meta-stability of Ni3+ are important considerations. Charge doping via metastable incorporation of ionic dopants is of relevance to correlated oxide-based devices where advancing approaches to modify the ground state electronic properties is an important problem.

  13. Correlative cryo-fluorescence light microscopy and cryo-electron tomography of Streptomyces.

    Science.gov (United States)

    Koning, Roman I; Celler, Katherine; Willemse, Joost; Bos, Erik; van Wezel, Gilles P; Koster, Abraham J

    2014-01-01

    Light microscopy and electron microscopy are complementary techniques that in a correlative approach enable identification and targeting of fluorescently labeled structures in situ for three-dimensional imaging at nanometer resolution. Correlative imaging allows electron microscopic images to be positioned in a broader temporal and spatial context. We employed cryo-correlative light and electron microscopy (cryo-CLEM), combining cryo-fluorescence light microscopy and cryo-electron tomography, on vitrified Streptomyces bacteria to study cell division. Streptomycetes are mycelial bacteria that grow as long hyphae and reproduce via sporulation. On solid media, Streptomyces subsequently form distinct aerial mycelia where cell division leads to the formation of unigenomic spores which separate and disperse to form new colonies. In liquid media, only vegetative hyphae are present divided by noncell separating crosswalls. Their multicellular life style makes them exciting model systems for the study of bacterial development and cell division. Complex intracellular structures have been visualized with transmission electron microscopy. Here, we describe the methods for cryo-CLEM that we applied for studying Streptomyces. These methods include cell growth, fluorescent labeling, cryo-fixation by vitrification, cryo-light microscopy using a Linkam cryo-stage, image overlay and relocation, cryo-electron tomography using a Titan Krios, and tomographic reconstruction. Additionally, methods for segmentation, volume rendering, and visualization of the correlative data are described.

  14. Electron correlation within the relativistic no-pair approximation

    Science.gov (United States)

    Almoukhalalati, Adel; Knecht, Stefan; Jensen, Hans Jørgen Aa.; Dyall, Kenneth G.; Saue, Trond

    2016-08-01

    This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the "exact" value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within the no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the underlying

  15. The utility of band theory in strongly correlated electron systems.

    Science.gov (United States)

    Zwicknagl, Gertrud

    2016-12-01

    This article attempts to review how band structure calculations can help to better understand the intriguing behavior of materials with strongly correlated electrons. Prominent examples are heavy-fermion systems whose highly anomalous low-temperature properties result from quantum correlations not captured by standard methods of electronic structure calculations. It is shown how the band approach can be modified to incorporate the typical many-body effects which characterize the low-energy excitations. Examples underlining the predictive power of this ansatz are discussed.

  16. The utility of band theory in strongly correlated electron systems

    Science.gov (United States)

    Zwicknagl, Gertrud

    2016-12-01

    This article attempts to review how band structure calculations can help to better understand the intriguing behavior of materials with strongly correlated electrons. Prominent examples are heavy-fermion systems whose highly anomalous low-temperature properties result from quantum correlations not captured by standard methods of electronic structure calculations. It is shown how the band approach can be modified to incorporate the typical many-body effects which characterize the low-energy excitations. Examples underlining the predictive power of this ansatz are discussed.

  17. Contributed review: Review of integrated correlative light and electron microscopy.

    Science.gov (United States)

    Timmermans, F J; Otto, C

    2015-01-01

    New developments in the field of microscopy enable to acquire increasing amounts of information from large sample areas and at an increased resolution. Depending on the nature of the technique, the information may reveal morphological, structural, chemical, and still other sample characteristics. In research fields, such as cell biology and materials science, there is an increasing demand to correlate these individual levels of information and in this way to obtain a better understanding of sample preparation and specific sample properties. To address this need, integrated systems were developed that combine nanometer resolution electron microscopes with optical microscopes, which produce chemically or label specific information through spectroscopy. The complementary information from electron microscopy and light microscopy presents an opportunity to investigate a broad range of sample properties in a correlated fashion. An important part of correlating the differences in information lies in bridging the different resolution and image contrast features. The trend to analyse samples using multiple correlated microscopes has resulted in a new research field. Current research is focused, for instance, on (a) the investigation of samples with nanometer scale distribution of inorganic and organic materials, (b) live cell analysis combined with electron microscopy, and (c) in situ spectroscopic and electron microscopy analysis of catalytic materials, but more areas will benefit from integrated correlative microscopy.

  18. Contributed Review: Review of integrated correlative light and electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Timmermans, F. J.; Otto, C. [Medical Cell Biophysics Group, MIRA Institute, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)

    2015-01-15

    New developments in the field of microscopy enable to acquire increasing amounts of information from large sample areas and at an increased resolution. Depending on the nature of the technique, the information may reveal morphological, structural, chemical, and still other sample characteristics. In research fields, such as cell biology and materials science, there is an increasing demand to correlate these individual levels of information and in this way to obtain a better understanding of sample preparation and specific sample properties. To address this need, integrated systems were developed that combine nanometer resolution electron microscopes with optical microscopes, which produce chemically or label specific information through spectroscopy. The complementary information from electron microscopy and light microscopy presents an opportunity to investigate a broad range of sample properties in a correlated fashion. An important part of correlating the differences in information lies in bridging the different resolution and image contrast features. The trend to analyse samples using multiple correlated microscopes has resulted in a new research field. Current research is focused, for instance, on (a) the investigation of samples with nanometer scale distribution of inorganic and organic materials, (b) live cell analysis combined with electron microscopy, and (c) in situ spectroscopic and electron microscopy analysis of catalytic materials, but more areas will benefit from integrated correlative microscopy.

  19. Volume-energy correlations in the slow degrees of freedom of computer-simulated phospholipid membranes

    CERN Document Server

    Pedersen, Ulf R; Schrøder, Thomas B; Dyre, Jeppe C

    2007-01-01

    Constant-pressure molecular-dynamics simulations of phospholipid membranes in the fluid phase reveal strong correlations between equilibrium fluctuations of volume and energy on the nanosecond time-scale. The existence of strong volume-energy correlations was previously deduced indirectly by Heimburg from experiments focusing on the phase transition between the fluid and the ordered gel phases. The correlations, which are reported here for three different membranes (DMPC, DMPS-Na, and DMPSH), have volume-energy correlation coefficients ranging from 0.81 to 0.89. The DMPC membrane was studied at two temperatures showing that the correlation coefficient increases as the phase transition is approached.

  20. Realistic theory of electronic correlations in nanoscopic systems

    Science.gov (United States)

    Schüler, Malte; Barthel, Stefan; Wehling, Tim; Karolak, Michael; Valli, Angelo; Sangiovanni, Giorgio

    2017-07-01

    Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications of theoretical approaches for the realistic description of the electronic and magnetic properties of nanostructures with correlated electrons. First, the implementation of a flexible interface between density functional theory and a variant of dynamical mean field theory (DMFT) highly suitable for the simulation of complex correlated structures is explained and illustrated. On the DMFT side, this interface is largely based on recent developments of quantum Monte Carlo and exact diagonalization techniques allowing for efficient descriptions of general four fermion Coulomb interactions, reduced symmetries and spin-orbit coupling, which are explained here. With the examples of the Cr (001) surfaces, magnetic adatoms, and molecular systems it is shown how the interplay of Hubbard U and Hund's J determines charge and spin fluctuations and how these interactions drive different sorts of correlation effects in nanosystems. Non-local interactions and correlations present a particular challenge for the theory of low dimensional systems. We present our method developments addressing these two challenges, i.e., advancements of the dynamical vertex approximation and a combination of the constrained random phase approximation with continuum medium theories. We demonstrate how non-local interaction and correlation phenomena are controlled not only by dimensionality but also by coupling to the environment which is typically important for determining the physics of nanosystems.

  1. Transport Experiments on 2D Correlated Electron Physics in Semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Tsui, Daniel

    2014-03-24

    This research project was designed to investigate experimentally the transport properties of the 2D electrons in Si and GaAs, two prototype semiconductors, in several new physical regimes that were previously inaccessible to experiments. The research focused on the strongly correlated electron physics in the dilute density limit, where the electron potential energy to kinetic energy ratio rs>>1, and on the fractional quantum Hall effect related physics in nuclear demagnetization refrigerator temperature range on samples with new levels of purity and controlled random disorder.

  2. Surface magnetism Correlation of structural, electronic and chemical properties with magnetic behavior

    CERN Document Server

    Getzlaff, Mathias

    2010-01-01

    This volume reviews on selected aspects related to surface magnetism, a field of extraordinary interest during the last decade. The special emphasis is set to the correlation of structural, electronic and magnetic properties in rare earth metal systems and ferromagnetic transition metals. This is made possible by the combination of electron emission techniques (spin polarized photoelectron spectroscopy, magnetic dichroism in photoemission and spin polarized metastable deexcitation spectroscopy) and local probes with high lateral resolution down to the atomic scale (spin polarized scanning tunneling microscopy / spectroscopy).

  3. Three-dimensional volume imaging with electron microscopy toward connectome.

    Science.gov (United States)

    Ohno, Nobuhiko; Katoh, Mitsuhiko; Saitoh, Yurika; Saitoh, Sei; Ohno, Shinichi

    2015-02-01

    Ultrastructural analyses with electron microscopy have provided indispensable information to understand physiology and pathology of the nervous system. Recent advancement in imaging methodology paved the way for complete reconstruction of the neuronal connection map in the central nervous system, which is termed 'connectome' and would provide key insights to understand the functions of the brain. The critical advancement includes serial ultrastructural observation with scanning electron microscopy (SEM) instead of conventional serial sectioning transmission electron microscopy along with specific tissue preparation methods to increase heavy metal deposition for efficient SEM imaging. The advanced imaging methods using SEM have distinct advantages and disadvantages in multiple aspects, such as resolution and imaging speed, and should be selected depending on the observation conditions, such as target tissue sizes, required spatial resolution and necessity for re-observation. Dealing with the huge dataset remained to be a major obstacle, and automation in segmentation and 3D reconstruction would be critical to understand neuronal circuits in a larger volume of the brain. Future improvement in acquisition and analyses of the morphological data obtained with the advanced SEM imaging is awaited to elucidate the significance of whole connectome as the structural basis of the consciousness, intelligence and memory of a subject. © The Author 2014. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  4. METAL-INSULATOR TRANSITIONS AND STRONG ELECTRON CORRELATIONS

    NARCIS (Netherlands)

    MICHIELSEN, K

    1993-01-01

    An overview of lattice models for strongly correlated electrons is given. A detailed study is presented of a model recently introduced by Montorsi and Rasetti. Analytical, exact diagonalization and Quantum Monte Carlo techniques are employed to investigate the static and dynamic properties of this m

  5. Highlighting material structure with transmission electron diffraction correlation coefficient maps.

    Science.gov (United States)

    Kiss, Ákos K; Rauch, Edgar F; Lábár, János L

    2016-04-01

    Correlation coefficient maps are constructed by computing the differences between neighboring diffraction patterns collected in a transmission electron microscope in scanning mode. The maps are shown to highlight material structural features like grain boundaries, second phase particles or dislocations. The inclination of the inner crystal interfaces are directly deduced from the resulting contrast.

  6. Correlation among body height, intelligence, and brain gray matter volume in healthy children.

    Science.gov (United States)

    Taki, Yasuyuki; Hashizume, Hiroshi; Sassa, Yuko; Takeuchi, Hikaru; Asano, Michiko; Asano, Kohei; Kotozaki, Yuka; Nouchi, Rui; Wu, Kai; Fukuda, Hiroshi; Kawashima, Ryuta

    2012-01-16

    A significant positive correlation between height and intelligence has been demonstrated in children. Additionally, intelligence has been associated with the volume of gray matter in the brains of children. Based on these correlations, we analyzed the correlation among height, full-scale intelligence quotient (IQ) and gray matter volume applying voxel-based morphometry using data from the brain magnetic resonance images of 160 healthy children aged 5-18 years of age. As a result, body height was significantly positively correlated with brain gray matter volume. Additionally, the regional gray matter volume of several regions such as the bilateral prefrontal cortices, temporoparietal region, and cerebellum was significantly positively correlated with body height and that the gray matter volume of several of these regions was also significantly positively correlated with full-scale intelligence quotient (IQ) scores after adjusting for age, sex, and socioeconomic status. Our results demonstrate that gray and white matter volume may mediate the correlation between body height and intelligence in healthy children. Additionally, the correlations among gray and white matter volume, height, and intelligence may be at least partially explained by the effect of insulin-like growth factor-1 and growth hormones. Given the importance of the effect of environmental factors, especially nutrition, on height, IQ, and gray matter volume, the present results stress the importance of nutrition during childhood for the healthy maturation of body and brain. Copyright © 2011 Elsevier Inc. All rights reserved.

  7. Bacterial spore heat resistance correlated with water content, wet density, and protoplast/sporoplast volume ratio.

    Science.gov (United States)

    Beaman, T C; Greenamyre, J T; Corner, T R; Pankratz, H S; Gerhardt, P

    1982-05-01

    Five types of dormant Bacillus spores, between and within species, were selected representing a 600-fold range in moist-heat resistance determined as a D100 value. The wet and dry density and the solids and water content of the entire spore and isolated integument of each type were determined directly from gram masses of material, with correction for interstitial water. The ratio between the volume occupied by the protoplast (the structures bounded by the inner pericytoplasm membrane) and the volume occupied by the sporoplast (the structures bounded by the outer pericortex membrane) was calculated from measurements made on electron micrographs of medially thin-sectioned spores. Among the various spore types, an exponential increase in the heat resistance correlated directly with the wet density and inversely with the water content and with the protoplast/sporoplast volume ratio. Altogether with results supported a hypothesis that the extent of heat resistance is based in whole or in part on the extent of dehydration and diminution of the protoplast in the dormant spore, without implications about physiological mechanisms for attaining this state.

  8. Correlative stochastic optical reconstruction microscopy and electron microscopy.

    Directory of Open Access Journals (Sweden)

    Doory Kim

    Full Text Available Correlative fluorescence light microscopy and electron microscopy allows the imaging of spatial distributions of specific biomolecules in the context of cellular ultrastructure. Recent development of super-resolution fluorescence microscopy allows the location of molecules to be determined with nanometer-scale spatial resolution. However, correlative super-resolution fluorescence microscopy and electron microscopy (EM still remains challenging because the optimal specimen preparation and imaging conditions for super-resolution fluorescence microscopy and EM are often not compatible. Here, we have developed several experiment protocols for correlative stochastic optical reconstruction microscopy (STORM and EM methods, both for un-embedded samples by applying EM-specific sample preparations after STORM imaging and for embedded and sectioned samples by optimizing the fluorescence under EM fixation, staining and embedding conditions. We demonstrated these methods using a variety of cellular targets.

  9. Conical Fourier shell correlation applied to electron tomograms.

    Science.gov (United States)

    Diebolder, C A; Faas, F G A; Koster, A J; Koning, R I

    2015-05-01

    The resolution of electron tomograms is anisotropic due to geometrical constraints during data collection, such as the limited tilt range and single axis tilt series acquisition. Acquisition of dual axis tilt series can decrease these effects. However, in cryo-electron tomography, to limit the electron radiation damage that occurs during imaging, the total dose should not increase and must be fractionated over the two tilt series. Here we set out to determine whether it is beneficial fractionate electron dose for recording dual axis cryo electron tilt series or whether it is better to perform single axis acquisition. To assess the quality of tomographic reconstructions in different directions here we introduce conical Fourier shell correlation (cFSCe/o). Employing cFSCe/o, we compared the resolution isotropy of single-axis and dual-axis (cryo-)electron tomograms using even/odd split data sets. We show that the resolution of dual-axis simulated and cryo-electron tomograms in the plane orthogonal to the electron beam becomes more isotropic compared to single-axis tomograms and high resolution peaks along the tilt axis disappear. cFSCe/o also allowed us to compare different methods for the alignment of dual-axis tomograms. We show that different tomographic reconstruction programs produce different anisotropic resolution in dual axis tomograms. We anticipate that cFSCe/o can also be useful for comparisons of acquisition and reconstruction parameters, and different hardware implementations.

  10. The effect of electron-electron correlation on the attoclock experiment

    CERN Document Server

    Emmanouilidou, A; Hofmann, C; Keller, U; Landsman, A S

    2015-01-01

    We investigate multi-electron effects in strong-field ionization of Helium using a semi-classical model that, unlike other commonly used theoretical approaches, takes into account electron-electron correlation. Our approach has an additional advantage of allowing to selectively switch off different contributions from the parent ion (such as the remaining electron or the nuclear charge) and thereby investigate in detail how the final electron angle in the attoclock experiment is influenced by these contributions. We find that the bound electron exerts a significant effect on the final electron momenta distribution that can, however, be accounted for by an appropriately selected mean field. Our results show excellent agreement with other widely used theoretical models done within a single active electron approximation.

  11. Improved cluster-in-molecule local correlation approach for electron correlation calculation of large systems.

    Science.gov (United States)

    Guo, Yang; Li, Wei; Li, Shuhua

    2014-10-02

    An improved cluster-in-molecule (CIM) local correlation approach is developed to allow electron correlation calculations of large systems more accurate and faster. We have proposed a refined strategy of constructing virtual LMOs of various clusters, which is suitable for basis sets of various types. To recover medium-range electron correlation, which is important for quantitative descriptions of large systems, we find that a larger distance threshold (ξ) is necessary for highly accurate results. Our illustrative calculations show that the present CIM-MP2 (second-order Møller-Plesser perturbation theory, MP2) or CIM-CCSD (coupled cluster singles and doubles, CCSD) scheme with a suitable ξ value is capable of recovering more than 99.8% correlation energies for a wide range of systems at different basis sets. Furthermore, the present CIM-MP2 scheme can provide reliable relative energy differences as the conventional MP2 method for secondary structures of polypeptides.

  12. Preterm Infant Hippocampal Volumes Correlate with Later Working Memory Deficits

    Science.gov (United States)

    Beauchamp, Miriam H.; Thompson, Deanne K.; Howard, Kelly; Doyle, Lex W.; Egan, Gary F.; Inder, Terrie E.; Anderson, Peter J.

    2008-01-01

    Children born preterm exhibit working memory deficits. These deficits may be associated with structural brain changes observed in the neonatal period. In this study, the relationship between neonatal regional brain volumes and working memory deficits at age 2 years were investigated, with a particular interest in the dorsolateral prefrontal…

  13. Preterm Infant Hippocampal Volumes Correlate with Later Working Memory Deficits

    Science.gov (United States)

    Beauchamp, Miriam H.; Thompson, Deanne K.; Howard, Kelly; Doyle, Lex W.; Egan, Gary F.; Inder, Terrie E.; Anderson, Peter J.

    2008-01-01

    Children born preterm exhibit working memory deficits. These deficits may be associated with structural brain changes observed in the neonatal period. In this study, the relationship between neonatal regional brain volumes and working memory deficits at age 2 years were investigated, with a particular interest in the dorsolateral prefrontal…

  14. Capacitance and compressibility of heterostructures with strong electronic correlations

    Science.gov (United States)

    Steffen, Kevin; Frésard, Raymond; Kopp, Thilo

    2017-01-01

    Strong electronic correlations related to a repulsive local interaction suppress the electronic compressibility in a single-band model, and the capacitance of a corresponding metallic film is directly related to its electronic compressibility. Both statements may be altered significantly when two extensions to the system are implemented which we investigate here: (i) we introduce an attractive nearest-neighbor interaction V as antagonist to the repulsive onsite repulsion U , and (ii) we consider nanostructured multilayers (heterostructures) assembled from two-dimensional layers of these systems. We determine the respective total compressibility κ and capacitance C of the heterostructures within a strong coupling evaluation, which builds on a Kotliar-Ruckenstein slave-boson technique. Whereas the capacitance C (n ) for electronic densities n close to half-filling is suppressed, illustrated by a correlation induced dip in C (n ) , it may be appreciably enhanced close to a van Hove singularity. Moreover, we show that the capacitance may be a nonmonotonic function of U close to half-filling for both attractive and repulsive V . The compressibility κ can differ from C substantially, as κ is very sensitive to internal electrostatic energies which in turn depend on the specific setup of the heterostructure. In particular, we show that a capacitor with a polar dielectric has a smaller electronic compressibility and is more stable against phase separation than a standard nonpolar capacitor with the same capacitance.

  15. Attosecond-correlated dynamics of two electrons in argon

    Indian Academy of Sciences (India)

    V Sharma; N Camus; B Fischer; M Kremer; A Rudenko; B Bergues; M Kuebel; N G Johnson; M F Kling; T Pfeifer; J Ullrich; R Moshammer

    2014-01-01

    In this work we explored strong field-induced decay of doubly excited transient Coulomb complex Ar** → Ar2++2. We measured the correlated two-electron emission as a function of carrier envelop phase (CEP) of 6 fs pulses in the non-sequential double ionization (NSDI) of argon. Classical model calculations suggest that the intermediate doubly excited Coulomb complex loses memory of its formation dynamics. We estimated the ionization time difference between the two electrons from NSDI of argon and it is 200 ± 100 as (N Camus et al, Phys. Rev. Lett. 108, 073003 (2012)).

  16. Strong electronic correlation effects in coherent multidimensional nonlinear optical spectroscopy.

    Science.gov (United States)

    Karadimitriou, M E; Kavousanaki, E G; Dani, K M; Fromer, N A; Perakis, I E

    2011-05-12

    We discuss a many-body theory of the coherent ultrafast nonlinear optical response of systems with a strongly correlated electronic ground state that responds unadiabatically to photoexcitation. We introduce a truncation of quantum kinetic density matrix equations of motion that does not rely on an expansion in terms of the interactions and thus applies to strongly correlated systems. For this we expand in terms of the optical field, separate out contributions to the time-evolved many-body state due to correlated and uncorrelated multiple optical transitions, and use "Hubbard operator" density matrices to describe the exact dynamics of the individual contributions within a subspace of strongly coupled states, including "pure dephasing". Our purpose is to develop a quantum mechanical tool capable of exploring how, by coherently photoexciting selected modes, one can trigger nonlinear dynamics of strongly coupled degrees of freedom. Such dynamics could lead to photoinduced phase transitions. We apply our theory to the nonlinear response of a two-dimensional electron gas (2DEG) in a magnetic field. We coherently photoexcite the two lowest Landau level (LL) excitations using three time-delayed optical pulses. We identify some striking temporal and spectral features due to dynamical coupling of the two LLs facilitated by inter-Landau-level magnetoplasmon and magnetoroton excitations and compare to three-pulse four-wave-mixing (FWM) experiments. We show that these features depend sensitively on the dynamics of four-particle correlations between an electron-hole pair and a magnetoplasmon/magnetoroton, reminiscent of exciton-exciton correlations in undoped semiconductors. Our results shed light into unexplored coherent dynamics and relaxation of the quantum Hall system (QHS) and can provide new insight into non-equilibrium co-operative phenomena in strongly correlated systems.

  17. Temperature dependent electronic correlation effects in GdN

    OpenAIRE

    Sharma, A; Nolting, W.

    2006-01-01

    We investigate temperature dependent electronic correlation effects in the conduction bands of Gadolinium Nitride (GdN) based on the combination of many body analysis of the multi-band Kondo lattice model and the first principles TB-LMTO bandstructure calculations. The physical properties like the quasi-particle density of states (Q-DOS), spectral density (SD) and quasi-particle bandstructure (Q-BS) are calculated and discussed. The results can be compared with spin and angle resolved inverse...

  18. Physics of strongly correlated electron systems (JJAP Series 11)

    Energy Technology Data Exchange (ETDEWEB)

    Komatsubara, T. [Tohoku Univ., Sendai (Japan); Fujii, H.; Onuki, Y.; Shiba, H. [eds.

    1999-02-28

    Strongly correlated f electron systems are one of the most important fields in solid state physics. The outstanding problems include small magnetic moments, heavy electrons with extremely large masses of 10-200m{sub 0}, exotic superconductivity not following the BCS theory and Kondo insulators with energy gaps at low temperatures. They originate from the 4f (5f) electrons in the Ce and Yb (U) compounds, which change their nature easily between localized and itinerant ones. To clarify these characteristic features, we started a new researching project named 'Physics of Strongly Correlated Electron Systems'. In the project high-quality single crystals were grown for CeRu{sub 2}Si{sub 2}, UPt{sub 3}, UPd{sub 2}Al{sub 3} and CeNiSn. For example, the mean free path of UPt{sub 3} grown in the project is beyond 1000 A, which is by one order longer than the coherence length of Cooper pairs. For these compounds, we measured the electrical resistivity, magnetoresistance, magnetization, specific heat and de Haas-van Alphen effect at temperatures lower than 0.1 K and fields higher than 10 T. Low temperatures, high fields and high pressures are fundamentally important conditions to study the ground state of the f-electron systems. This research report contains novel results obtained under this project such as a new quantum phase transition of CeRu{sub 2}Si{sub 2}, odd-parity superconductivity in UPt{sub 3}, a magnetic excitation gap associated with d-wave superconductivity of UPd{sub 2}Al{sub 3}, an anisotropic energy gap in CeNiSn with a close relationship of spin correlations. It contains also other achievements including a new development in quadrupole and charge orderings, non-Fermi liquid and low-density carrier system. The 94 papers are indexed individually. (J.P.N.)

  19. Pineal Gland Volume Assessed by MRI and Its Correlation with 6-Sulfatoxymelatonin Levels among Older Men.

    Science.gov (United States)

    Sigurdardottir, Lara G; Markt, Sarah C; Sigurdsson, Sigurdur; Aspelund, Thor; Fall, Katja; Schernhammer, Eva; Rider, Jennifer R; Launer, Lenore; Harris, Tamara; Stampfer, Meir J; Gudnason, Vilmundur; Czeisler, Charles A; Lockley, Steven W; Valdimarsdottir, Unnur A; Mucci, Lorelei A

    2016-10-01

    The pineal gland produces the hormone melatonin, and its volume may influence melatonin levels. We describe an innovative method for estimating pineal volume in humans and present the association of pineal parenchyma volume with levels of the primary melatonin metabolite, 6-sulfatoxymelatonin. We selected a random sample of 122 older Icelandic men nested within the AGES-Reykjavik cohort and measured their total pineal volume, their parenchyma volume, and the extent of calcification and cysts. For volume estimations we used manual segmentation of magnetic resonance images in the axial plane with simultaneous side-by-side view of the sagittal and coronal plane. We used multivariable adjusted linear regression models to estimate the association of pineal parenchyma volume and baseline characteristics, including 6-sulfatoxymelatonin levels. We used logistic regression to test for differences in first morning urinary 6-sulfatoxymelatonin levels among men with or without cystic or calcified glands. The pineal glands varied in volume, shape, and composition. Cysts were present in 59% of the glands and calcifications in 21%. The mean total pineal volume measured 207 mm(3) (range 65-536 mm(3)) and parenchyma volume 178 mm(3) (range 65-503 mm(3)). In multivariable-adjusted models, pineal parenchyma volume was positively correlated with 6-sulfatoxymelatonin levels (β = 0.52, p pineal assessment, we found pineal parenchyma volume to be positively correlated with 6-sulfatoxymelatonin levels, in line with other recent studies.

  20. Correlation induced second plasmon in an electron liquid

    CERN Document Server

    Kalman, Gabor J; Silvestri, Luciano G

    2016-01-01

    We predict the existence of a second, low but finite frequency plasmon in a strongly coupled electron liquid. This excitation is maintained by the out-of-phase oscillations of the spin-up and spin-down densities of the electron liquid, but governed solely by the Coulomb interaction between the particles. Its frequency square is proportional to the overlap ($r=0$) (absolute) value of the spin-up/spin-down correlation function, and thus slightly affected by the degree of polarization of the electron liquid. We estimate the spectral weight of the mode, based on the assumption that interspecies drag is the main mechanism for damping in the strongly coupled domain. The spectral weight is manifest in the partial spin-resolved dynamical structure functions. A scattering experiment with polarized neutrons or polarized X-rays is proposed as a means to observe equilibrium fluctuations associated with this mode.

  1. The Delicate Balance of Static and Dynamic Electron Correlation

    CERN Document Server

    Stein, Christopher J; Reiher, Markus

    2016-01-01

    Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required to capture dynamic electron correlation from the otherwise neglected virtual orbitals. Still, the overall accuracy suffers from the finite size and choice of the active orbital space and peculiarities of the perturbation theory. Fortunately, the electronic wave functions at equilibrium structures of reactants and products can often be well described by single-reference methods and hence are accessible to accurate coupled cluster calculations. Here, we calculate the heterolytic double dissociation energy of four 3d-metallocenes with the complete active space self-consistent field method and compare to highly accurate coupled cluster data. Our coupled cluster data are well within the experimental error bars. This accuracy can also be approached by complete active space calcula...

  2. Thermopower of few-electron quantum dots with Kondo correlations

    Science.gov (United States)

    Ye, Lvzhou

    2015-03-01

    The thermopower of few-electron quantum dots is crucially influenced by on-dot electron-electron interactions, particularly in the presence of Kondo correlations. We present a comprehensive picture which elucidates the underlying relations between the thermopower and the spectral density function of two-level quantum dots. The effects of various electronic states, including the Kondo states originating from both spin and orbital degrees of freedom, are clearly unraveled. With these insights, we have exemplified an effective and viable way to control the sign of thermopower of Kondo-correlated quantum dots. This is realized by tuning the temperature and by selecting the appropriate level spacing and Coulomb repulsion strength. Such a physical picture is affirmed by accurate numerical data obtained with a hierarchical equations of motion approach. Our understandings and findings provide useful insights into controlling the direction of electric (heat) current through a quantum dot by applying a temperature (voltage) gradient across the two coupling leads. This may have important implications for novel thermoelectric applications of quantum dots. The support from the Natural Science Foundation of China (Grants No. 21033008, No. 21233007, No. 21303175, and No. 21322305) and the Strategic Priority Research Program (B) of the CAS (XDB01020000) is gratefully appreciated.

  3. Tonsil volume, tonsil grade and obstructive sleep apnea: is there any meaningful correlation?

    Directory of Open Access Journals (Sweden)

    Michel Burihan Cahali

    2011-01-01

    Full Text Available OBJECTIVES: The aims of this study were to evaluate the correlation between oropharyngeal examination and objective palatine tonsil volume in snoring adults and verify the influence of the oropharyngeal anatomy, body mass index, age, and severity of obstructive sleep apnea on actual tonsil volume. In addition, we aimed to assess the influence of tonsil size on obstructive sleep apnea in adults. INTRODUCTION: Pharyngeal wall geometry is often altered in adults who have obstructive sleep apnea, and this might influence the findings of the oropharyngeal examination that, in turn, are the key factors when considering surgical management for this condition. Furthermore, the correlation between the actual tonsil volume and the severity of obstructive sleep apnea in adults is currently unknown. METHODS: We prospectively studied 130 patients with obstructive sleep apnea or primary snoring who underwent pharyngeal surgery with intraoperative measurement of tonsil volume. We compared tonsil volume with preoperative polysomnography, oropharyngeal examination, and anthropometric data. RESULTS: We found a significant correlation between actual tonsil volume and subjective tonsil grade. We also found a significant correlation between tonsil volume and the apnea-hypopnea index. Using a multivariate linear regression model, tonsil volume was found to be significantly correlated with age, body mass index, and oropharyngeal examination, but not with polysomnography. Clinically, only the rare tonsil grade IV was indicative of more severe obstructive sleep apnea. CONCLUSIONS: There is a strong correlation between clinical tonsil grade and objective tonsil volume in snoring adults, and this correlation exists regardless of the presence or severity of obstructive sleep apnea. Pharyngeal tissue volume likely reflects the body mass index rather than obstructive sleep apnea severity.

  4. Molecular Kohn-Sham exchange-correlation potential from the correlated ab initio electron density

    Science.gov (United States)

    Gritsenko, Oleg V.; van Leeuwen, Robert; Baerends, Evert Jan

    1995-09-01

    The molecular Kohn-Sham (KS) exchange-correlation potential vxc has been constructed for LiH from the correlated ab initio density ρ by means of the simple iterative procedure developed by van Leeuwen and Baerends [Phys. Rev. A 49, 2421 (1994)]. The corresponding KS energy characteristics, such as the kinetic energy of noninteracting particles Ts, kinetic part of the exchange-correlation energy Tc, and energy of the highest occupied molecular orbital ɛN, have been obtained with reasonable accuracy. A relation between the form of vxc and the electronic structure of LiH has been discussed. Test calculations for the two-electron H2 molecule have shown the efficiency of the procedure.

  5. Many-electron correlations in computations of sodium atom photoabsorption

    Directory of Open Access Journals (Sweden)

    Alexey V. Konovalov

    2016-03-01

    Full Text Available The role of many-electron correlations in photoabsorption processes has been investigated. The results of numerical computations of photoionization cross sections of sodium atom are presented. The many-body effects such as interchannel correlations resulting in autoionization resonance peaks, as well as effects of atomic core polarization were taken into account in the computations in terms of RPAE. Polarization corrections were accounted for using both static and dynamic polarization potentials. The influence of correlations on the position and the form of resonance peaks was studied. The obtained results demonstrate necessity of taking into account polarization effects, especially for clarification of autoionization resonance peaks position and the cross-section magnitudes in the low energy range. The best agreement with experimental data was reached with the model of dynamic polarization potential based on Dyson equation.

  6. Correlated electron state in CeCu2Si2 controlled through Si to P substitution

    Science.gov (United States)

    Lai, Y.; Saunders, S. M.; Graf, D.; Gallagher, A.; Chen, K.-W.; Kametani, F.; Besara, T.; Siegrist, T.; Shekhter, A.; Baumbach, R. E.

    2017-08-01

    CeCu2Si2 is an exemplary correlated electron metal that features two domes of unconventional superconductivity in its temperature-pressure phase diagram. The first dome surrounds an antiferromagnetic quantum critical point, whereas the more exotic second dome may span the termination point of a line of f -electron valence transitions. This behavior has received intense interest, but what has been missing are ways to access the high pressure behavior under milder conditions. Here we study Si → P chemical substitution, which compresses the unit cell volume but simultaneously weakens the hybridization between the f - and conduction electron states and encourages complex magnetism. At concentrations that show magnetism, applied pressure suppresses the magnetic ordering temperature and superconductivity is recovered for samples with low disorder. These results reveal that the electronic behavior in this system is controlled by a nontrivial combination of effects from unit cell volume and electronic shell filling. Guided by this topography, we discuss prospects for uncovering a valence fluctuation quantum phase transition in the broader family of Ce-based ThCr2Si2 -type materials through chemical substitution.

  7. Volume Functions of Historical Texts and the Amplitude Correlation Principle.

    Science.gov (United States)

    Fomenko, Anatoliy T.; Rachev, Svetlozar T.

    1990-01-01

    Proposes an empirico-statistical model to differentiate dependent and independent historical texts. Formulates a regard for information principle and an amplitude correlation principle. Experimentally examines and validates the model and both principles using specific historical texts. Includes tables and graphs. Appends further discussion of the…

  8. Correlation between hippocampal volumes and medial temporal lobe atrophy in patients with Alzheimer's disease.

    Science.gov (United States)

    Dhikav, Vikas; Duraiswamy, Sharmila; Anand, Kuljeet Singh

    2017-01-01

    Hippocampus undergoes atrophy in patients with Alzheimer's disease (AD). Calculation of hippocampal volumes can be done by a variety of methods using T1-weighted images of magnetic resonance imaging (MRI) of the brain. Medial temporal lobes atrophy (MTL) can be rated visually using T1-weighted MRI brain images. The present study was done to see if any correlation existed between hippocampal volumes and visual rating scores of the MTL using Scheltens Visual Rating Method. We screened 84 subjects presented to the Department of Neurology of a Tertiary Care Hospital and enrolled forty subjects meeting the National Institute of Neurological and Communicative Disorders and Stroke, AD related Disease Association criteria. Selected patients underwent MRI brain and T1-weighted images in a plane perpendicular to long axis of hippocampus were obtained. Hippocampal volumes were calculated manually using a standard protocol. The calculated hippocampal volumes were correlated with Scheltens Visual Rating Method for Rating MTL. A total of 32 cognitively normal age-matched subjects were selected to see the same correlation in the healthy subjects as well. Sensitivity and specificity of both methods was calculated and compared. There was an insignificant correlation between the hippocampal volumes and MTL rating scores in cognitively normal elderly (n = 32; Pearson Correlation coefficient = 0.16, P > 0.05). In the AD Group, there was a moderately strong correlation between measured hippocampal volumes and MTL Rating (Pearson's correlation coefficient = -0.54; P correlation between hippocampal volume and Mini-Mental Status Examination in the AD group. Manual delineation was superior compared to the visual method (P correlation was present between manual hippocampal volume measurements and MTL scores. Sensitivity and specificity of manual measurement of hippocampus was higher compared to visual rating scores for MTL in patients with AD.

  9. Prediction of free-volume-type correlations in glassy chalcogenides from positron annihilation lifetime measurements

    Energy Technology Data Exchange (ETDEWEB)

    Shpotyuk, O., E-mail: shpotyuk@novas.lviv.ua [Institute of Materials of SRC “Carat”, 212 Stryjska Str., Lviv 79031 (Ukraine); Institute of Physics of Jan Dlugosz University, 13/15 al. Armii Krajowej, Czestcochowa 42200 (Poland); Ingram, A. [Opole University of Technology, 75 Ozimska Str., Opole 45370 (Poland); Shpotyuk, M. [Institute of Materials of SRC “Carat”, 212 Stryjska Str., Lviv 79031 (Ukraine); Lviv Polytechnic National University, 12 Bandery Str., Lviv 79013 (Ukraine); Filipecki, J. [Institute of Physics of Jan Dlugosz University, 13/15 al. Armii Krajowej, Czestcochowa 42200 (Poland)

    2014-11-01

    Highlights: • Decisive role of specific chemical environment in free-volume correlations in glass. • Realistic free volumes in As–S/Se glass are defined by newly modified τ{sub 2}-R formula. • Overestimated void sizes in chalcogenide glass as compared with molecular polymers. - Abstract: A newly modified correlation equation between defect-related positron lifetime determined within two-state trapping model and radius of corresponding free-volume-type defects was proposed to describe compositional variations in atomic-deficient structure of covalent-bonded chalcogenides like binary As–S/Se glasses. Specific chemical environment of free-volume voids around neighboring network-forming polyhedrons was shown to play a decisive role in this correlation, leading to systematically enhanced volumes in comparison with typical molecular substrates, such as polymers.

  10. Electron Correlation in the Final Continuum of Ionization Hydrogen by 150-eV Electron Impact

    Institute of Scientific and Technical Information of China (English)

    张程华; 臧树良; 王晓伟; 王京阳

    2004-01-01

    Electron correlation in triple differential cross sections for ionization of atomic hydrogen by electron impact is analysed for the case of coplanar asymmetric geometry within the framework of the two-potential formulae. Based on the approximations of projectile and faster-electron plane wave, the transition matrix element is analytically expressed to be a product of two factors: the correlation factor of two electrons in the final channel and the structure-scattering factor. The contribution of both the factors to the angular distribution of the triple differential cross section is calculated. The present results are compared with the experimental data and the other theoretical calculations for the incident energy of 150 eV.

  11. Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Y. X. [Ames Lab., Ames, IA (United States); Liu, Jun [Ames Lab., Ames, IA (United States); Wang, Cai-Zhuang [Ames Lab., Ames, IA (United States); Ho, Kai-Ming [Ames Lab., Ames, IA (United States)

    2014-01-23

    We generalized the commonly used Gutzwiller approximation for calculating the electronic structure and total energy of strongly correlated electron systems. In our method, the evaluation of one-body and two-body density matrix elements of the Hamiltonian is simplified using a renormalization approximation to achieve better scaling of the computational effort as a function of system size. To achieve a clear presentation of the concept and methodology, we describe the detailed formalism for a finite hydrogen system with minimal basis set. We applied the correlation matrix renormalization approximation approach to a H2 dimer and H8 cubic fragment with minimal basis sets, as well as a H2 molecule with a large basis set. The results compare favorably with sophisticated quantum chemical calculations. We believe our approach can serve as an alternative way to build up the exchange-correlation energy functional for an improved density functional theory description of systems with strong electron correlations.

  12. Hippocampal volume correlates with attenuated negative psychotic symptoms irrespective of antidepressant medication

    Directory of Open Access Journals (Sweden)

    Raffaele Bernasconi

    2015-01-01

    Conclusion: Reduced GMV in the hippocampus and precuneus is associated with short-term antidepressant medication and more severe depressive symptoms. Hippocampal volume is further negatively correlated with attenuated negative psychotic symptoms. Longitudinal studies are needed to distinguish whether hippocampal volume deficits in the ARMS are related to attenuated negative psychotic symptoms or to antidepressant action.

  13. Assessment of correlation between knee notch width index and the three-dimensional notch volume

    NARCIS (Netherlands)

    van Eck, C.F.; Martins, C.A.Q.; Lorenz, S.G.F.; Fu, F.H.; Smolinski, P.

    2010-01-01

    This study was done to determine whether there is a correlation between the notch volume and the notch width index (NWI) as measured on the three most frequently used radiographic views: the Holmblad 45A degrees, Holmblad 70A degrees, and Rosenberg view. The notch volume of 20 cadaveric knees was me

  14. Electronic structure of NiO: Correlation and band effects

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Z. (Stanford Electronics Laboratory, Stanford University, Stanford, California (USA)); List, R.S. (Los Alamos National Laboratory, Los Alamos, New Mexico (USA)); Dessau, D.S.; Wells, B.O. (Stanford Electronics Laboratory, Stanford University, Stanford, California (USA)); Jepsen, O. (Max-Planck-Institute for Solid State Research, D-7000 Stuttgart 80 (Federal Republic of Germany)); Arko, A.J.; Barttlet, R. (Los Alamos National Laboratory, Los Alamos, New Mexico (USA)); Shih, C.K. (Department of Physics, University of Texas, Austin, Texas (USA)); Parmigiani, F. (IBM Research Division, Almaden Research Center, 650 Harry Road, San Jose, California (USA)); Huang, J.C.; Lindberg, P.A.P. (Stanford Electronics Laboratory, Stanford University, Stanford, California (USA))

    1991-08-15

    We have performed angle-resolved-photoemission experiments and local-density-functional (LDA) band calculations on NiO to study correlation and band effects of this conceptually important compound. Our experimental result suggests a dual nature of the electronic structure of NiO. On the one hand, the LDA band calculation has some relevance to the electronic structure of NiO, and the inclusion of the antiferromagnetic order is essential. For the lower O 2{ital p} bands, the LDA calculation agrees almost perfectly with experimental energy positions and dispersion relations. On the other hand, discrepancies between the experiment and the LDA calculation do exist, especially for the Ni 3{ital d} bands and the O 2{ital p} bands that are heavily mixed with the Ni 3{ital d} bands. It appears that the main discrepancies between the experimental results and the LDA calculation are concentrated in the regions of the insulating gap and the valence-band satellite. In addition to these results, we also report the interesting angle and photon-energy dependence of the satellite emission. The above results show that the angle-resolved-photoemission studies can provide much additional information about the electronic structure of correlated materials like NiO.

  15. LDA+DMFT Approach to Materials with Strong Electronic Correlations

    Energy Technology Data Exchange (ETDEWEB)

    Held, K; Nekrasov, I A; Keller, G; Eyert, V; Blumer, N; McMahan, A K; Scalettar, R T; Pruschke, T; Anisimov, V I; Volhardt, D

    2001-12-02

    LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the local density approximation (LDA) with a modern many-body approach, the dynamical mean-field theory (DMFT). In the last few years LDA+DMFT has proved to be a powerful tool for the realistic modeling of strongly correlated electronic systems. In this paper the basic ideas and the set-up of the LDA+DMFT(X) approach, where X is the method used to solve the DMFT equations, are discussed. Results obtained with X=QMC (quantum Monte Carlo) and X=NCA (non-crossing approximation) are presented and compared. By means of the model system La{sub 1-x}Sr{sub x}TiO{sub 3} we show that the method X matters qualitatively and quantitatively. Furthermore, they discuss recent results on the Mott-Hubbard metal-insulator transition in the transition metal oxide V{sub 2}O{sub 3} and the {alpha}-{gamma} transition in the 4f-electron system Ce.

  16. Multi-resolution correlative focused ion beam scanning electron microscopy: applications to cell biology.

    Science.gov (United States)

    Narayan, Kedar; Danielson, Cindy M; Lagarec, Ken; Lowekamp, Bradley C; Coffman, Phil; Laquerre, Alexandre; Phaneuf, Michael W; Hope, Thomas J; Subramaniam, Sriram

    2014-03-01

    Efficient correlative imaging of small targets within large fields is a central problem in cell biology. Here, we demonstrate a series of technical advances in focused ion beam scanning electron microscopy (FIB-SEM) to address this issue. We report increases in the speed, robustness and automation of the process, and achieve consistent z slice thickness of ∼3 nm. We introduce "keyframe imaging" as a new approach to simultaneously image large fields of view and obtain high-resolution 3D images of targeted sub-volumes. We demonstrate application of these advances to image post-fusion cytoplasmic intermediates of the HIV core. Using fluorescently labeled cell membranes, proteins and HIV cores, we first produce a "target map" of an HIV infected cell by fluorescence microscopy. We then generate a correlated 3D EM volume of the entire cell as well as high-resolution 3D images of individual HIV cores, achieving correlative imaging across a volume scale of 10(9) in a single automated experimental run.

  17. Electron transfer in donor-acceptor systems: Many-particle effects and influence of electronic correlations

    Science.gov (United States)

    Tornow, S.; Tong, N.-H.; Bulla, R.

    2006-03-01

    We investigate electron transfer processes in donor-acceptor systems with a coupling of the electronic degrees of freedom to a common bosonic bath. The model allows to study many-particle effects and the influence of the local Coulomb interaction U between electrons on donor and acceptor sites. Using the non-perturbative numerical renormalization group approach we find distinct differences between the electron transfer characteristics in the single- and two-particle subspaces. We calculate the critical electron-boson coupling αc as a function of U and show results for density-density correlation functions in the whole parameter space. The possibility of many-particle (bipolaronic) and Coulomb-assisted transfer is discussed.

  18. Covariance and correlation estimation in electron-density maps.

    Science.gov (United States)

    Altomare, Angela; Cuocci, Corrado; Giacovazzo, Carmelo; Moliterni, Anna; Rizzi, Rosanna

    2012-03-01

    Quite recently two papers have been published [Giacovazzo & Mazzone (2011). Acta Cryst. A67, 210-218; Giacovazzo et al. (2011). Acta Cryst. A67, 368-382] which calculate the variance in any point of an electron-density map at any stage of the phasing process. The main aim of the papers was to associate a standard deviation to each pixel of the map, in order to obtain a better estimate of the map reliability. This paper deals with the covariance estimate between points of an electron-density map in any space group, centrosymmetric or non-centrosymmetric, no matter the correlation between the model and target structures. The aim is as follows: to verify if the electron density in one point of the map is amplified or depressed as an effect of the electron density in one or more other points of the map. High values of the covariances are usually connected with undesired features of the map. The phases are the primitive random variables of our probabilistic model; the covariance changes with the quality of the model and therefore with the quality of the phases. The conclusive formulas show that the covariance is also influenced by the Patterson map. Uncertainty on measurements may influence the covariance, particularly in the final stages of the structure refinement; a general formula is obtained taking into account both phase and measurement uncertainty, valid at any stage of the crystal structure solution.

  19. Correlated Electron Calculations with Hartree-Fock Scaling

    CERN Document Server

    Gebauer, Ralph; Car, Roberto

    2013-01-01

    We introduce an energy functional for ground-state electronic structure calculations with fundamental variables the natural spin orbitals and their joint occupation probabilities in an implied many-body trial wave function. We use a controlled approximation for the two-particle density matrix that greatly extends the accuracy compared to current functionals of the one-particle density matrix only. Algebraic scaling of computational cost with electron number is achieved in general, and Hartree-Fock scaling in the seniority-zero version of the theory. We present results obtained with the latter version for saturated small molecular systems for which highly accurate quantum chemical computations are available for comparison. The results are variational, capturing most of the correlation energy from equilibrium to dissociation.

  20. Cross-correlations between price and volume in Chinese gold markets

    Science.gov (United States)

    Ruan, Qingsong; Jiang, Wei; Ma, Guofeng

    2016-06-01

    We apply the multifractal detrended cross-correlation analysis (MF-DCCA) method to investigate the cross-correlation behaviors between price and volume in Chinese gold spot and futures markets. Qualitatively, we find that the price and volume series are significantly cross-correlated using the cross-correlation test statistics Qcc(m) and the ρDCCA coefficients. Quantitatively, by employing the MF-DCCA analysis, we find that there is a power-law cross-correlation and significant multifractal features between price and volume in gold spot and futures markets. Furthermore, by comparing the multifractality of the original series to the shuffled and surrogated series, we find that, for the gold spot market, the main contribution of multifractality is fat-tail distribution; for the gold futures market, both long-range correlations and fat-tail distributions play important roles in the contribution of multifractality. Finally, by employing the method of rolling windows, we undertake further investigation into the time-varying features of the cross-correlations between price and volume. We find that for both spot and futures markets, the cross-correlations are anti-persistent in general. In the short term, the cross-correlation shows obvious fluctuations due to exogenous shocks while, in the long term, the relationship tends to be at a metastable level due to the dynamic mechanism.

  1. Emergent Gauge Fields and Their Nonperturbative Effects in Correlated Electrons

    Science.gov (United States)

    Kim, Ki-Seok; Tanaka, Akihiro

    The history of modern condensed matter physics may be regarded as the competition and reconciliation between Stoner's and Anderson's physical pictures, where the former is based on momentum-space descriptions focusing on long wave-length fluctuations while the latter is based on real-space physics emphasizing emergent localized excitations. In particular, these two view points compete with each other in various nonperturbative phenomena, which range from the problem of high Tc superconductivity, quantum spin liquids in organic materials and frustrated spin systems, heavy-fermion quantum criticality, metal-insulator transitions in correlated electron systems such as doped silicons and two-dimensional electron systems, the fractional quantum Hall effect, to the recently discussed Fe-based superconductors. An approach to reconcile these competing frameworks is to introduce topologically nontrivial excitations into the Stoner's description, which appear to be localized in either space or time and sometimes both, where scattering between itinerant electrons and topological excitations such as skyrmions, vortices, various forms of instantons, emergent magnetic monopoles, and etc. may catch nonperturbative local physics beyond the Stoner's paradigm. In this review article we discuss nonperturbative effects of topological excitations on dynamics of correlated electrons. First, we focus on the problem of scattering between itinerant fermions and topological excitations in antiferromagnetic doped Mott insulators, expected to be relevant for the pseudogap phase of high Tc cuprates. We propose that nonperturbative effects of topological excitations can be incorporated within the perturbative framework, where an enhanced global symmetry with a topological term plays an essential role. In the second part, we go on to discuss the subject of symmetry protected topological states in a largely similar light. While we do not introduce itinerant fermions here, the nonperturbative

  2. A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation.

    Science.gov (United States)

    Parkhill, John A; Markovich, Thomas; Tempel, David G; Aspuru-Guzik, Alan

    2012-12-14

    In this work, we develop an approach to treat correlated many-electron dynamics, dressed by the presence of a finite-temperature harmonic bath. Our theory combines a small polaron transformation with the second-order time-convolutionless master equation and includes both electronic and system-bath correlations on equal footing. Our theory is based on the ab initio Hamiltonian, and is thus well-defined apart from any phenomenological choice of basis states or electronic system-bath coupling model. The equation-of-motion for the density matrix we derive includes non-markovian and non-perturbative bath effects and can be used to simulate environmentally broadened electronic spectra and dissipative dynamics, which are subjects of recent interest. The theory also goes beyond the adiabatic Born-Oppenheimer approximation, but with computational cost scaling such as the Born-Oppenheimer approach. Example propagations with a developmental code are performed, demonstrating the treatment of electron-correlation in absorption spectra, vibronic structure, and decay in an open system. An untransformed version of the theory is also presented to treat more general baths and larger systems.

  3. Electron correlations in single-electron capture from helium by fast protons and α particles

    Science.gov (United States)

    Mančev, Ivan; Milojević, Nenad

    2010-02-01

    Single-electron capture from heliumlike atomic systems by bare projectiles is investigated by means of the four-body boundary-corrected first Born approximation (CB1-4B). The effect of the dynamic electron correlation is explicitly taken into account through the complete perturbation potential. The quantum-mechanical post and prior transition amplitudes for single charge exchange encompassing symmetric and/or asymmetric collisions are derived in terms of two-dimensional real integrals in the case of the prior form and five-dimensional quadratures for the post form. An illustrative computation is performed for single-electron capture from helium by protons and α particles at intermediate and high impact energies. The role of dynamic correlations is examined as a function of increased projectile energy. The validity and utility of the proposed CB1-4B method is critically assessed in comparison with the existing experimental data for total cross sections, and excellent agreement is obtained.

  4. Hand surgery volume and the US economy: is there a statistical correlation?

    Science.gov (United States)

    Gordon, Chad R; Pryor, Landon; Afifi, Ahmed M; Gatherwright, James R; Evans, Peter J; Hendrickson, Mark; Bernard, Steven; Zins, James E

    2010-11-01

    To the best of our knowledge, there have been no previous studies evaluating the correlation of the US economy and hand surgery volume. Therefore, in light of the current recession, our objective was to study our institution's hand surgery volume over the last 17 years in relation to the nation's economy. A retrospective analysis of our institution's hand surgery volume, as represented by our most common procedure (ie, carpal tunnel release), was performed between January 1992 and October 2008. Liposuction and breast augmentation volumes were chosen to serve as cosmetic plastic surgery comparison groups. Pearson correlation statistics were used to estimate the relationship between the surgical volume and the US economy, as represented by the 3 market indices (Dow Jones, NASDAQ, and S&P500). A combined total of 7884 hand surgery carpal tunnel release (open or endoscopic) patients were identified. There were 1927 (24%) and 5957 (76%) patients within the departments of plastic and orthopedic surgery, respectively. In the plastic surgery department, there was a strong negative (ie, inverse relationship) correlation between hand surgery volume and the economy (P US economy, as represented by the 3 major market indices. In contrast, orthopedic hand surgery volume and cosmetic surgery show a parallel (ie, positive) correlation. This data suggests that plastic surgeons are increasing their cosmetic surgery-to-reconstructive/hand surgery ratio during strong economic times and vice versa during times of economic slowdown.

  5. Strong electron correlations in biomimetic transition metal molecules

    Science.gov (United States)

    Labute, Montiago Xavier

    The first-row transition metals (Fe, Co, V,...) are key players in the active sites of proteins and enzymes responsible for diverse biological processes such as NO regulation and photosynthesis. Many small transition metal complexes possess chemical coordination environments in the vicinity of the metal atom that are reminiscent of these active sites. We have studied the electronic structure of these molecules and discussed the relevance for their biological analogues. The specific question on which we wish to focus is: Do strong correlations (resulting from the localized character of the TM 3d-orbitals) contribute significantly to the reaction energetics of these molecules and, if so, can these effects be observed by experiment? To accomplish these ends we focus on the cobalt valence tautomer molecules and the phenomenon of electron transfer in aqueous hexaammine cobalt ions. We utilize theoretical methods in order to study the cobalt valence tautomer molecules which undergo an interconversion with temperature that is reminiscent of the changes in structure and spin that the heme group experiences as the result of Fe-ligand interactions. We perform fully ab initio calculations using the GGA implementation of density functional theory with the computer code SIESTA. In addition, a simple Anderson Impurity Model has been employed that more properly accounts for the Coulomb interaction among the 3d electrons on the cobalt atom. The calculated Co K x-ray absorption near-edge spectra XANES agrees well with experimental data and a prediction for the Co L-edge XAS that could be tested in future experiments is also presented. We believe that there are structures in both spectra that may only be explained by a strong admixture of configurations. It is conjectured that strong electron correlations help explain the non-Arrhenius rate behavior observed in the high-spin to low-spin relaxation rate at low temperatures. Work on electron-transfer in CoNH32 +/3+6aq using these

  6. Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory

    Science.gov (United States)

    Yao, Y. X.; Liu, J.; Liu, C.; Lu, W. C.; Wang, C. Z.; Ho, K. M.

    2015-08-01

    We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We also show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.

  7. Physical Exercise Habits Correlate with Gray Matter Volume of the Hippocampus in Healthy Adult Humans

    Science.gov (United States)

    Killgore, William D. S.; Olson, Elizabeth A.; Weber, Mareen

    2013-12-01

    Physical activity facilitates neurogenesis of dentate cells in the rodent hippocampus, a brain region critical for memory formation and spatial representation. Recent findings in humans also suggest that aerobic exercise can lead to increased hippocampal volume and enhanced cognitive functioning in children and elderly adults. However, the association between physical activity and hippocampal volume during the period from early adulthood through middle age has not been effectively explored. Here, we correlated the number of minutes of self-reported exercise per week with gray matter volume of the hippocampus using voxel-based morphometry (VBM) in 61 healthy adults ranging from 18 to 45 years of age. After controlling for age, gender, and total brain volume, total minutes of weekly exercise correlated significantly with volume of the right hippocampus. Findings highlight the relationship between regular physical exercise and brain structure during early to middle adulthood.

  8. Physical exercise habits correlate with gray matter volume of the hippocampus in healthy adult humans.

    Science.gov (United States)

    Killgore, William D S; Olson, Elizabeth A; Weber, Mareen

    2013-12-12

    Physical activity facilitates neurogenesis of dentate cells in the rodent hippocampus, a brain region critical for memory formation and spatial representation. Recent findings in humans also suggest that aerobic exercise can lead to increased hippocampal volume and enhanced cognitive functioning in children and elderly adults. However, the association between physical activity and hippocampal volume during the period from early adulthood through middle age has not been effectively explored. Here, we correlated the number of minutes of self-reported exercise per week with gray matter volume of the hippocampus using voxel-based morphometry (VBM) in 61 healthy adults ranging from 18 to 45 years of age. After controlling for age, gender, and total brain volume, total minutes of weekly exercise correlated significantly with volume of the right hippocampus. Findings highlight the relationship between regular physical exercise and brain structure during early to middle adulthood.

  9. Reduced anterior cingulate gyrus volume correlates with executive dysfunction in men with first-episode schizophrenia.

    Science.gov (United States)

    Szeszko, P R; Bilder, R M; Lencz, T; Ashtari, M; Goldman, R S; Reiter, G; Wu, H; Lieberman, J A

    2000-06-16

    Although frontal lobe structural and functional abnormalities have been identified in schizophrenia, their relationship remains elusive. Because the frontal lobes are both structurally and functionally heterogeneous, it is possible that some measures of frontal lobe structure may not have accurately identified relevant frontal lobe subregions. The authors hypothesized that the volumes of two dorsal, 'archicortical' subregions (i.e. superior frontal gyrus and anterior cingulate gyrus), but not a ventral, 'paleocortical' subregion (i.e. orbital frontal region) would be significantly and selectively correlated with executive and motor dysfunction in patients with schizophrenia as previously reported for the anterior hippocampal region. Volumes of these frontal lobe subregions were measured from magnetic resonance images based on sulcal anatomy in 20 men and 15 women with first-episode schizophrenia. All patients completed a comprehensive neuropsychological test battery while clinically stabilized that encompassed six domains of functioning: attention, executive, motor, visuospatial, memory and language. Findings indicated that reduced anterior cingulate gyrus volume was significantly correlated with worse executive functioning in men; among women, there were no significant correlations. Among men, anterior cingulate gyrus volume was significantly more strongly correlated with executive functioning than with attention, visuospatial, memory, language and general intellectual functioning. Neither executive nor motor functioning was significantly more strongly correlated with the dorsal 'archicortical' volumes than with orbital frontal volume. These findings suggest a link between executive deficits and dysfunction of the dorsal 'archicortical' system and implicate sex differences in their relationship in first-episode schizophrenia.

  10. Short-Range Correlation Models in Electronic Structure Theory

    Science.gov (United States)

    Goldey, Matthew Bryant

    Correlation methods within electronic structure theory focus on recovering the exact electron-electron interaction from the mean-field reference. For most chemical systems, including dynamic correlation, the correlation of the movement of electrons proves to be sufficient, yet exact methods for capturing dynamic correlation inherently scale polynomially with system size despite the locality of the electron cusp. This work explores a new family of methods for enhancing the locality of dynamic correlation methodologies with an aim toward improving accuracy and scalability. The introduction of range-separation into ab initio wavefunction methods produces short-range correlation methodologies, which can be supplemented with much faster approximate methods for long-range interactions. First, I examine attenuation of second-order Moller-Plesset perturbation theory (MP2) in the aug-cc-pVDZ basis. MP2 treats electron correlation at low computational cost, but suffers from basis set superposition error (BSSE) and fundamental inaccuracies in long-range contributions. The cost differential between complete basis set (CBS) and small basis MP2 restricts system sizes where BSSE can be removed. Range-separation of MP2 could yield more tractable and/or accurate forms for short- and long-range correlation. Retaining only short-range contributions proves to be effective for MP2 in the small aug-cc-pVDZ (aDZ) basis. Using one range-separation parameter within either the complementary error function (erfc) or a sum of two error functions (terfc), superior behavior is obtained versus both MP2/aDZ and MP2/CBS for inter- and intra-molecular test sets. Attenuation of the long-range helps to cancel both BSSE and intrinsic MP2 errors. Direct scaling of the MP2 correlation energy (SMP2) proves useful as well. The resulting SMP2/aDZ, MP2(erfc, aDZ), and MP2(terfc, aDZ) methods perform far better than MP2/aDZ across systems with hydrogen-bonding, dispersion, and mixed interactions at a

  11. A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation

    CERN Document Server

    Parkhill, John A; Tempel, David G; Aspuru-Guzik, Alan

    2012-01-01

    In this work we develop a theory of correlated many-electron dynamics dressed by the presence of a finite-temperature harmonic bath. The theory is based on the ab-initio Hamiltonian, and thus well-defined apart from any phenomenological choice of collective basis states or electronic coupling model. The equation-of-motion includes some bath effects non-perturbatively, and can be used to simulate line- shapes beyond the Markovian approximation and open electronic dynamics which are subjects of renewed recent interest. Energy conversion and transport depend critically on the ratio of electron-electron coupling to bath-electron coupling, which is a fitted parameter if a phenomenological basis of many-electron states is used to develop an electronic equation of motion. Since the present work doesn't appeal to any such basis, it avoids this ambiguity. The new theory produces a level of detail beyond the adiabatic Born-Oppenheimer states, but with cost scaling like the Born-Oppenheimer approach. While developing th...

  12. A Partitioned Correlation Function Interaction approach for describing electron correlation in atoms

    CERN Document Server

    Verdebout, S; Jönsson, P; Gaigalas, G; Fischer, C Froese; Godefroid, M

    2013-01-01

    Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the electron correlation effects. The large OB leads to massive configuration state function (CSF) expansions that are difficult to handle. We show that it is possible to relax the orthonormality restriction on the OB and break down the originally large calculations to a set of smaller ones that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The mixing coefficients of the PCFs are fixed from a small generalized eigenvalue problem. The required matrices are computed using a biorthonormal transformation technique. The new method, called partitioned c...

  13. Inexpensive electronics and software for photon statistics and correlation spectroscopy

    Science.gov (United States)

    Gamari, Benjamin D.; Zhang, Dianwen; Buckman, Richard E.; Milas, Peker; Denker, John S.; Chen, Hui; Li, Hongmin; Goldner, Lori S.

    2016-01-01

    Single-molecule-sensitive microscopy and spectroscopy are transforming biophysics and materials science laboratories. Techniques such as fluorescence correlation spectroscopy (FCS) and single-molecule sensitive fluorescence resonance energy transfer (FRET) are now commonly available in research laboratories but are as yet infrequently available in teaching laboratories. We describe inexpensive electronics and open-source software that bridges this gap, making state-of-the-art research capabilities accessible to undergraduates interested in biophysics. We include a discussion of the intensity correlation function relevant to FCS and how it can be determined from photon arrival times. We demonstrate the system with a measurement of the hydrodynamic radius of a protein using FCS that is suitable for the undergraduate teaching laboratory. The FPGA-based electronics, which are easy to construct, are suitable for more advanced measurements as well, and several applications are described. As implemented, the system has 8 ns timing resolution, can control up to four laser sources, and can collect information from as many as four photon-counting detectors. PMID:26924846

  14. Focused Research Group in Correlated Electron and Complex Materials

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Ziqiang [Boston College, Chestnut Hill, MA (United States)

    2016-02-17

    While the remarkable physical properties of correlated and complex electronic materials hold great promise for technological applications, one of the key values of the research in this field is its profound impact on fundamental physics. The transition metal oxides, pnictides, and chalcogenides play a key role and occupy an especially important place in this field. The basic reason is that the outer shell of transition metals contains the atomic d-orbitals that have small spatial extent, but not too small to behave as localized orbtials. These d-electrons therefore have a small wave function overlap in a solid, e.g. in an octahedral environment, and form energy bands that are relatively narrow and on the scale of the short-range intra-atomic Coulomb repulsion (Hubbard U). In this intermediate correlation regime lies the challenge of the many-body physics responsible for new and unconventional physical properties. The study of correlated electron and complex materials represents both the challenge and the vitality of condensed matter and materials physics and often demands close collaborations among theoretical and experimental groups with complementary techniques. Our team has a track record and a long-term research goal of studying the unusual complexities and emergent behaviors in the charge, spin, and orbital sectors of the transition metal compounds in order to gain basic knowledge of the quantum electronic states of matter. During the funding period of this grant, the team continued their close collaborations between theory, angle-resolved photoemission spectroscopy, and scanning tunneling microscopy and made significant progress and contributions to the field of iron-based superconductors, copper-oxide high-temperature superconductors, triangular lattice transition metal oxide cobaltates, strontium ruthenates, spin orbital coupled iridates, as well as topological insulators and other topological quantum states of matter. These results include both new

  15. Volume-Energy Correlations in the Slow Degrees of Freedom of Computer-Simulated Phospholipid Membranes

    DEFF Research Database (Denmark)

    Pedersen, U.R.; Peters, Günther H.j.; Schröder, T.B.;

    2008-01-01

    by Heimburg from experiments focusing on the phase transition between the Lα and the Lβ phases. The correlations, which are reported here for three different membranes (DMPC, DMPS-Na, and DMPSH), have volume-energy correlation coefficients ranging from 0.81 to 0.89. The DMPC membrane was studied at two...... temperatures showing that the correlation coefficient increases as the phase transition is approached....

  16. Volume-energy correlations in the slow degrees of freedom of computer-simulated phospholipid membranes

    DEFF Research Database (Denmark)

    Pedersen, Ulf Rørbæk; Peters, Günther H.; Schrøder, Thomas;

    by Heimburg from experiments focusing on the phase transition between the fluid and the ordered gel phases. The correlations, which are reported here for three different membranes (DMPC, DMPS-Na, and DMPSH), have volume-energy correlation coefficients ranging from 0.81 to 0.89. The DMPC membrane was studied...... at two temperatures showing that the correlation coefficient increases as the phase transition is approached...

  17. Systematically improvable multiscale solver for correlated electron systems

    Science.gov (United States)

    Kananenka, Alexei A.; Gull, Emanuel; Zgid, Dominika

    2015-03-01

    The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe a framework for a general multiscale method based on embedding a self-energy of a strongly correlated subsystem into a self-energy generated by a method able to treat large weakly correlated systems approximately. As an example, we present the embedding of an exact diagonalization self-energy into a self-energy generated from self-consistent second-order perturbation theory. Using a quantum impurity model, generated from a cluster dynamical mean field approximation to the two-dimensional Hubbard model, as a benchmark, we illustrate that our method allows us to obtain accurate results at a fraction of the cost of typical Monte Carlo calculations. We test the method in multiple regimes of interaction strengths and dopings of the model. The general embedding framework we present avoids difficulties such as double counting corrections, frequency-dependent interactions, or vertex functions. As it is solely formulated at the level of the single-particle Green's function, it provides a promising route for the simulation of realistic materials that are currently difficult to study with other methods.

  18. Correlation between tumor regression grade and rectal volume in neoadjuvant concurrent chemoradiotherapy for rectal cancer

    Science.gov (United States)

    Lee, Hong Seok; Choi, Doo Ho; Park, Hee Chul; Park, Won; Yu, Jeong Il; Chung, Kwangzoo

    2016-01-01

    Purpose To determine whether large rectal volume on planning computed tomography (CT) results in lower tumor regression grade (TRG) after neoadjuvant concurrent chemoradiotherapy (CCRT) in rectal cancer patients. Materials and Methods We reviewed medical records of 113 patients treated with surgery following neoadjuvant CCRT for rectal cancer between January and December 2012. Rectal volume was contoured on axial images in which gross tumor volume was included. Average axial rectal area (ARA) was defined as rectal volume divided by longitudinal tumor length. The impact of rectal volume and ARA on TRG was assessed. Results Average rectal volume and ARA were 11.3 mL and 2.9 cm². After completion of neoadjuvant CCRT in 113 patients, pathologic results revealed total regression (TRG 4) in 28 patients (25%), good regression (TRG 3) in 25 patients (22%), moderate regression (TRG 2) in 34 patients (30%), minor regression (TRG 1) in 24 patients (21%), and no regression (TRG0) in 2 patients (2%). No difference of rectal volume and ARA was found between each TRG groups. Linear correlation existed between rectal volume and TRG (p = 0.036) but not between ARA and TRG (p = 0.058). Conclusion Rectal volume on planning CT has no significance on TRG in patients receiving neoadjuvant CCRT for rectal cancer. These results indicate that maintaining minimal rectal volume before each treatment may not be necessary. PMID:27592514

  19. Correlation between tumor regression grade and rectal volume in neoadjuvant concurrent chemoradiotherapy for rectal cancer

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Hong Seok; Choi, Doo Ho; Park, Hee Chul; Park, Won; Yu, Jeong Il; Chung, Kwang Zoo [Dept. of Radiation Oncology, Samsung Medical Center, Sungkyunkwan University School of Medicine, Seoul (Korea, Republic of)

    2016-09-15

    To determine whether large rectal volume on planning computed tomography (CT) results in lower tumor regression grade (TRG) after neoadjuvant concurrent chemoradiotherapy (CCRT) in rectal cancer patients. We reviewed medical records of 113 patients treated with surgery following neoadjuvant CCRT for rectal cancer between January and December 2012. Rectal volume was contoured on axial images in which gross tumor volume was included. Average axial rectal area (ARA) was defined as rectal volume divided by longitudinal tumor length. The impact of rectal volume and ARA on TRG was assessed. Average rectal volume and ARA were 11.3 mL and 2.9 cm². After completion of neoadjuvant CCRT in 113 patients, pathologic results revealed total regression (TRG 4) in 28 patients (25%), good regression (TRG 3) in 25 patients (22%), moderate regression (TRG 2) in 34 patients (30%), minor regression (TRG 1) in 24 patients (21%), and no regression (TRG0) in 2 patients (2%). No difference of rectal volume and ARA was found between each TRG groups. Linear correlation existed between rectal volume and TRG (p = 0.036) but not between ARA and TRG (p = 0.058). Rectal volume on planning CT has no significance on TRG in patients receiving neoadjuvant CCRT for rectal cancer. These results indicate that maintaining minimal rectal volume before each treatment may not be necessary.

  20. Neuroanatomical correlates of intelligence in healthy young adults: the role of basal ganglia volume.

    Directory of Open Access Journals (Sweden)

    Cosima Rhein

    Full Text Available BACKGROUND: In neuropsychiatric diseases with basal ganglia involvement, higher cognitive functions are often impaired. In this exploratory study, we examined healthy young adults to gain detailed insight into the relationship between basal ganglia volume and cognitive abilities under non-pathological conditions. METHODOLOGY/PRINCIPAL FINDINGS: We investigated 137 healthy adults that were between the ages of 21 and 35 years with similar educational backgrounds. Magnetic resonance imaging (MRI was performed, and volumes of basal ganglia nuclei in both hemispheres were calculated using FreeSurfer software. The cognitive assessment consisted of verbal, numeric and figural aspects of intelligence for either the fluid or the crystallised intelligence factor using the intelligence test Intelligenz-Struktur-Test (I-S-T 2000 R. Our data revealed significant correlations of the caudate nucleus and pallidum volumes with figural and numeric aspects of intelligence, but not with verbal intelligence. Interestingly, figural intelligence associations were dependent on sex and intelligence factor; in females, the pallidum volumes were correlated with crystallised figural intelligence (r = 0.372, p = 0.01, whereas in males, the caudate volumes were correlated with fluid figural intelligence (r = 0.507, p = 0.01. Numeric intelligence was correlated with right-lateralised caudate nucleus volumes for both females and males, but only for crystallised intelligence (r = 0.306, p = 0.04 and r = 0.459, p = 0.04, respectively. The associations were not mediated by prefrontal cortical subfield volumes when controlling with partial correlation analyses. CONCLUSIONS/SIGNIFICANCE: The findings of our exploratory analysis indicate that figural and numeric intelligence aspects, but not verbal aspects, are strongly associated with basal ganglia volumes. Unlike numeric intelligence, the type of figural intelligence appears to be related to distinct basal ganglia nuclei in a sex

  1. Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach

    KAUST Repository

    Schwingenschlögl, Udo

    2009-12-01

    Motivated by a RIXS study of Wakimoto, et al.(Phys. Rev. Lett., 102 (2009) 157001) we use density functional theory to analyze the magnetic order in the nickelate La5/3Sr1/3NiO4 and the details of its crystal and electronic structure. We compare the generalized gradient approximation to the hybrid functional approach of exact exchange for correlated electrons (EECE). In contrast to the former, the latter reproduces the insulating state of the compound and the midgap states. The EECE approach, in general, appears to be appropriate for describing stripe phases in systems with orbital degrees of freedom. Copyright © EPLA, 2009.

  2. Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method

    Directory of Open Access Journals (Sweden)

    E Ghasemikhah

    2012-03-01

    Full Text Available This study investigated the electronic properties of antiferromagnetic UBi2 metal by using ab initio calculations based on the density functional theory (DFT, employing the augmented plane waves plus local orbital method. We used the exact exchange for correlated electrons (EECE method to calculate the exchange-correlation energy under a variety of hybrid functionals. Electric field gradients (EFGs at the uranium site in UBi2 compound were calculated and compared with the experiment. The EFGs were predicted experimentally at the U site to be very small in this compound. The EFG calculated by the EECE functional are in agreement with the experiment. The densities of states (DOSs show that 5f U orbital is hybrided with the other orbitals. The plotted Fermi surfaces show that there are two kinds of charges on Fermi surface of this compound.

  3. Correlation of sonographic prostate volume with international prostate symptom score in South Indian men

    Directory of Open Access Journals (Sweden)

    Basawaraj NG

    2015-11-01

    Results: Among 126 individuals, The maximum number of patients, that is 45 patients had the prostate volume measuring 31-50 cc (35.7%, followed by 25 patients (19.8% had the volume measuring more than 50 cc. Maximum number of patients 52 (41.3% were having severe symptoms, 47 (37.3% patients were having moderate symptoms and 27 patients symptoms and 27 patients (21.4% were having mild symptoms. Prostate volume had statistically significant but weak correlation observed with IPSS (r=0.40, p=0.001, Weak Stream (r=0.31, p=0.001 and urgency (r=0.31, p=0.001. Conclusions: Prostate volume had statistically significant but weak correlation observed with IPSS. [Int J Res Med Sci 2015; 3(11.000: 3126-3130

  4. Correlation between metabolic reduction rates and electron affinity of nitroheterocycles

    Energy Technology Data Exchange (ETDEWEB)

    Olive, P.L.

    1979-11-01

    Nitroheterocyclic compounds can selectively sensitize hypoxic (tumor) cells to radiation damage in vitro. However, results in vivo have generally been less optimistic, inasmuch as metabolic reduction of these drugs not only limits effective lifetime but also produces metabolic intermediates with marked cytotoxic and carcinogenic activity. With three reducing systems in vitro, E. coli B/r, mouse L-929 cells, and mouse liver microsomes, the rate of nitroreduction of several nitroheterocycles was found to be proportional to their electron affinity. Since nitroreduction has previously been correlated with subsequent cytotoxicity, DNA damage, and mutagenicity, the present results suggest that improvements in the therapeutic efficacy of nitroheterocycles (i.e., sensitization without toxicity and carcinogenicity) will be dependent on development of drugs with more appropriate pharmacological properties.

  5. Correlated electron-hole plasma in organometal perovskites

    Science.gov (United States)

    Saba, Michele; Cadelano, Michele; Marongiu, Daniela; Chen, Feipeng; Sarritzu, Valerio; Sestu, Nicola; Figus, Cristiana; Aresti, Mauro; Piras, Roberto; Geddo Lehmann, Alessandra; Cannas, Carla; Musinu, Anna; Quochi, Francesco; Mura, Andrea; Bongiovanni, Giovanni

    2014-09-01

    Organic-inorganic perovskites are a class of solution-processed semiconductors holding promise for the realization of low-cost efficient solar cells and on-chip lasers. Despite the recent attention they have attracted, fundamental aspects of the photophysics underlying device operation still remain elusive. Here we use photoluminescence and transmission spectroscopy to show that photoexcitations give rise to a conducting plasma of unbound but Coulomb-correlated electron-hole pairs at all excitations of interest for light-energy conversion and stimulated optical amplification. The conductive nature of the photoexcited plasma has crucial consequences for perovskite-based devices: in solar cells, it ensures efficient charge separation and ambipolar transport while, concerning lasing, it provides a low threshold for light amplification and justifies a favourable outlook for the demonstration of an electrically driven laser. We find a significant trap density, whose cross-section for carrier capture is however low, yielding a minor impact on device performance.

  6. Channeling, volume reflection, and volume capture study of electrons in a bent silicon crystal

    DEFF Research Database (Denmark)

    Wistisen, T. N.; Uggerhoj, U. I.; Wienands, U.;

    2016-01-01

    We present the experimental data and analysis of experiments conducted at SLAC National Accelerator Laboratory investigating the processes of channeling, volume-reflection and volume-capture along the (111) plane in a strongly bent quasimosaic silicon crystal. These phenomena were investigated at...

  7. Correlating the motion of electrons and nuclei with two-dimensional electronic-vibrational spectroscopy.

    Science.gov (United States)

    Oliver, Thomas A A; Lewis, Nicholas H C; Fleming, Graham R

    2014-07-15

    Multidimensional nonlinear spectroscopy, in the electronic and vibrational regimes, has reached maturity. To date, no experimental technique has combined the advantages of 2D electronic spectroscopy and 2D infrared spectroscopy, monitoring the evolution of the electronic and nuclear degrees of freedom simultaneously. The interplay and coupling between the electronic state and vibrational manifold is fundamental to understanding ensuing nonradiative pathways, especially those that involve conical intersections. We have developed a new experimental technique that is capable of correlating the electronic and vibrational degrees of freedom: 2D electronic-vibrational spectroscopy (2D-EV). We apply this new technique to the study of the 4-(di-cyanomethylene)-2-methyl-6-p-(dimethylamino)styryl-4H-pyran (DCM) laser dye in deuterated dimethyl sulfoxide and its excited state relaxation pathways. From 2D-EV spectra, we elucidate a ballistic mechanism on the excited state potential energy surface whereby molecules are almost instantaneously projected uphill in energy toward a transition state between locally excited and charge-transfer states, as evidenced by a rapid blue shift on the electronic axis of our 2D-EV spectra. The change in minimum energy structure in this excited state nonradiative crossing is evident as the central frequency of a specific vibrational mode changes on a many-picoseconds timescale. The underlying electronic dynamics, which occur on the hundreds of femtoseconds timescale, drive the far slower ensuing nuclear motions on the excited state potential surface, and serve as a excellent illustration for the unprecedented detail that 2D-EV will afford to photochemical reaction dynamics.

  8. Signals of strong electronic correlation in ion scattering processes

    Science.gov (United States)

    Bonetto, F.; Gonzalez, C.; Goldberg, E. C.

    2016-05-01

    Previous measurements of neutral atom fractions for S r+ scattered by gold polycrystalline surfaces show a singular dependence with the target temperature. There is still not a theoretical model that can properly describe the magnitude and the temperature dependence of the neutralization probabilities found. Here, we applied a first-principles quantum-mechanical theoretical formalism to describe the time-dependent scattering process. Three different electronic correlation approaches consistent with the system analyzed are used: (i) the spinless approach, where two charge channels are considered (S r0 and S r+ ) and the spin degeneration is neglected; (ii) the infinite-U approach, with the same charge channels (S r0 and S r+ ) but considering the spin degeneration; and (iii) the finite-U approach, where the first ionization and second ionization energy levels are considered very, but finitely, separated. Neutral fraction magnitudes and temperature dependence are better described by the finite-U approach, indicating that e -correlation plays a significant role in charge-transfer processes. However, none of them is able to explain the nonmonotonous temperature dependence experimentally obtained. Here, we suggest that small changes in the surface work function introduced by the target heating, and possibly not detected by experimental standard methods, could be responsible for that singular behavior. Additionally, we apply the same theoretical model using the infinite-U approximation for the Mg-Au system, obtaining an excellent description of the experimental neutral fractions measured.

  9. Pulmonary function tests correlated with thoracic volumes in adolescent idiopathic scoliosis.

    Science.gov (United States)

    Ledonio, Charles Gerald T; Rosenstein, Benjamin E; Johnston, Charles E; Regelmann, Warren E; Nuckley, David J; Polly, David W

    2017-01-01

    Scoliosis deformity has been linked with deleterious changes in the thoracic cavity that affect pulmonary function. The causal relationship between spinal deformity and pulmonary function has yet to be fully defined. It has been hypothesized that deformity correction improves pulmonary function by restoring both respiratory muscle efficiency and increasing the space available to the lungs. This research aims to correlate pulmonary function and thoracic volume before and after scoliosis correction. Retrospective correlational analysis between thoracic volume modeling from plain x-rays and pulmonary function tests was conducted. Adolescent idiopathic scoliosis patients enrolled in a multicenter database were sorted by pre-operative Total Lung Capacities (TLC) % predicted values from their Pulmonary Function Tests (PFT). Ten patients with the best and ten patients with the worst TLC values were included. Modeled thoracic volume and TLC values were compared before and 2 years after surgery. Scoliosis correction resulted in an increase in the thoracic volume for patients with the worst initial TLCs (11.7%) and those with the best initial TLCs (12.5%). The adolescents with the most severe pulmonary restriction prior to surgery strongly correlated with post-operative change in total lung capacity and thoracic volume (r(2)  = 0.839; p pulmonary function, but no correlation was found in cases with normal pulmonary function. © 2016 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 35:175-182, 2017.

  10. OSA Proceedings on Picosecond Electronics and Optoelectronics. Volume 4

    Science.gov (United States)

    1989-01-01

    structure [3]. The generation mechanism of Science and Culture of Japan. voltage pulses is described as follows [8]. When the diode biased by an...IEEE J. Quant. Electron. OE-22: 522 (1986). 5. D. Marcuse , IEEE J. Quant. Electron. OE-20, 1139 (1984). 6. T. C. Goodwin and B. K. Garside, IEEE J

  11. Correlation between annual volume of cystectomy, professional staffing, and outcomes: a statewide, population-based study.

    Science.gov (United States)

    Elting, Linda S; Pettaway, Curtis; Bekele, B Nebiyou; Grossman, H Barton; Cooksley, Catherine; Avritscher, Elenir B C; Saldin, Kamaldeen; Dinney, Colin P N

    2005-09-01

    The association between high procedure volume and lower perioperative mortality is well established among cancer patients who undergo cystectomy. However, to the authors' knowledge, the association between volume and perioperative complications has not been studied to date and hospital characteristics contributing to the volume-outcome correlation are unknown. In the current study, the authors studied these associations, emphasizing hospital factors that contribute to the volume-outcome correlation. Multiple-variable models of inpatient mortality and complications were developed among all 1302 bladder carcinoma patients who underwent cystectomy between January 1, 1999 and December 31, 2001 in all Texas hospitals. General estimating equations were used to adjust for clustering within the 133 hospitals. Data were obtained from hospital claims, the 2000 U.S. Census, and databases from the Center for Medicare and Medicaid Services and the American Hospital Association. Complications were reported to occur in 12% of patients, 2.2% of whom died. Mortality was higher in low-volume hospitals compared with high-volume hospitals (3.1% vs. 0.7%; P < 0.001); mortality in moderate-volume hospitals was reported to be intermediate (2.9%). After adjustment for advanced age and comorbid conditions, treatment in high-volume hospitals was associated with lower risks of mortality (odds ratio [OR] = 0.35; P = 0.02) and complications (OR = 0.53; P = 0.01). Hospitals with a high registered nurse-to-patient ratio also had a lower mortality risk (OR = 0.43; P = 0.04). Mortality after cystectomy was found to be significantly lower in high-volume hospitals, regardless of patient age. Referral to a hospital performing greater than 10 cystectomies annually is indicated for all patients. However, patients with poor access to a high-volume hospital may derive similar benefit from treatment at a hospital with a high-registered nurse-to-patient ratio. This finding requires further confirmation.

  12. Ionization of pyridine: Interplay of orbital relaxation and electron correlation

    Science.gov (United States)

    Trofimov, A. B.; Holland, D. M. P.; Powis, I.; Menzies, R. C.; Potts, A. W.; Karlsson, L.; Gromov, E. V.; Badsyuk, I. L.; Schirmer, J.

    2017-06-01

    The valence shell ionization spectrum of pyridine was studied using the third-order algebraic-diagrammatic construction approximation scheme for the one-particle Green's function and the outer-valence Green's function method. The results were used to interpret angle resolved photoelectron spectra recorded with synchrotron radiation in the photon energy range of 17-120 eV. The lowest four states of the pyridine radical cation, namely, 2A2(1 a2 -1), 2A1(7 a1 -1), 2B1(2 b1 -1), and 2B2(5 b2 -1), were studied in detail using various high-level electronic structure calculation methods. The vertical ionization energies were established using the equation-of-motion coupled-cluster approach with single, double, and triple excitations (EOM-IP-CCSDT) and the complete basis set extrapolation technique. Further interpretation of the electronic structure results was accomplished using Dyson orbitals, electron density difference plots, and a second-order perturbation theory treatment for the relaxation energy. Strong orbital relaxation and electron correlation effects were shown to accompany ionization of the 7a1 orbital, which formally represents the nonbonding σ-type nitrogen lone-pair (nσ) orbital. The theoretical work establishes the important roles of the π-system (π-π* excitations) in the screening of the nσ-hole and of the relaxation of the molecular orbitals in the formation of the 7a1(nσ)-1 state. Equilibrium geometric parameters were computed using the MP2 (second-order Møller-Plesset perturbation theory) and CCSD methods, and the harmonic vibrational frequencies were obtained at the MP2 level of theory for the lowest three cation states. The results were used to estimate the adiabatic 0-0 ionization energies, which were then compared to the available experimental and theoretical data. Photoelectron anisotropy parameters and photoionization partial cross sections, derived from the experimental spectra, were compared to predictions obtained with the continuum

  13. Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion

    Science.gov (United States)

    Skornyakov, S. L.; Anisimov, V. I.; Vollhardt, D.; Leonov, I.

    2017-07-01

    We present results of a detailed theoretical study of the electronic, magnetic, and structural properties of the chalcogenide parent system FeSe using a fully charge-self-consistent implementation of the density functional theory plus dynamical mean-field theory (DFT+DMFT) method. In particular, we predict a remarkable change of the electronic structure of FeSe which is accompanied by a complete reconstruction of the Fermi surface topology (Lifshitz transition) upon a moderate expansion of the lattice volume. The phase transition results in a change of the in-plane magnetic nesting wave vector from (π ,π ) to (π ,0 ) and is associated with a transition from itinerant to orbital-selective localized magnetic moments. We attribute this behavior to a correlation-induced shift of the Van Hove singularity of the Fe t2 bands at the M point across the Fermi level. Our results reveal a strong orbital-selective renormalization of the effective mass m*/m of the Fe 3 d electrons upon expansion. The largest effect occurs in the Fe x y orbital, which gives rise to a non-Fermi-liquid-like behavior above the transition. The behavior of the momentum-resolved magnetic susceptibility χ (q ) demonstrates that magnetic correlations are also characterized by a pronounced orbital selectivity, suggesting a spin-fluctuation origin of the nematic phase of paramagnetic FeSe. We conjecture that the anomalous behavior of FeSe upon expansion is associated with the proximity of the Fe t2 Van Hove singularity to the Fermi level and the sensitive dependence of its position on external conditions.

  14. Value of three hemodynamic parameters in evaluating volume status under artificial pneumoperitoneum and their correlation

    Directory of Open Access Journals (Sweden)

    Xiao-mei LIU

    2014-08-01

    Full Text Available Objective To explore the value of stroke volume variation (SVV, pulse pressure variation (PPV and pleth variability index (PVI in evaluating the volume status under pneumoperitoneum and their correlation. Methods Twenty-six patients with stomach cancer receiving laparoscopy-assisted radical gastrectomy under general anesthesia were involved in this study. The indexes of SVV, PPV and PVI were monitored continuously after general anesthesia. A volume loading test was performed after pneumoperitoneum, and the hemodynamic parameters were determined before and after fluid infusion (6% HES, 7ml/kg, and the patients were divided into response group (n=16 and non-response group (n=10 according to whether the increase in stroke volume index (ΔSVI was ≥15% or not. The receiver operator characteristic (ROC curves of SVV, PPV and PVI were drawn to evaluate the value of SVV, PPV and PVI in evaluating volume status under artificial pneumoper itoneum and the correlation between them. Results The analysis of ROC curves showed that SVV, PPV and PVI could all be used to estimate the volume status effectively, the area under the curve (AUC of them was 0.978, 0.963 and 0.928 respectively, and there was a significant correlation between the three parameters (SVV and PPV: r=0.921, P<0.01; SVV and PVI: r=0.686, P<0.01; PPV and PVI: r=0.577, P<0.01. Conclusion SVV, PPV and PVI could be used to accurately evaluate the volume status under artificial pneumoperitoneum, and there is a good correlation between them. DOI: 10.11855/j.issn.0577-7402.2014.07.08

  15. RELAP5/MOD3 code manual. Volume 4, Models and correlations

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-08-01

    The RELAP5 code has been developed for best-estimate transient simulation of light water reactor coolant systems during postulated accidents. The code models the coupled behavior of the reactor coolant system and the core for loss-of-coolant accidents and operational transients such as anticipated transient without scram, loss of offsite power, loss of feedwater, and loss of flow. A generic modeling approach is used that permits simulating a variety of thermal hydraulic systems. Control system and secondary system components are included to permit modeling of plant controls, turbines, condensers, and secondary feedwater systems. RELAP5/MOD3 code documentation is divided into seven volumes: Volume I presents modeling theory and associated numerical schemes; Volume II details instructions for code application and input data preparation; Volume III presents the results of developmental assessment cases that demonstrate and verify the models used in the code; Volume IV discusses in detail RELAP5 models and correlations; Volume V presents guidelines that have evolved over the past several years through the use of the RELAP5 code; Volume VI discusses the numerical scheme used in RELAP5; and Volume VII presents a collection of independent assessment calculations.

  16. Studies of electron correlation in the photoionization process

    Energy Technology Data Exchange (ETDEWEB)

    Rosenberg, Richard Allen [Univ. of California, Berkeley, CA (United States)

    1979-03-01

    Electron correlation is a result of the interaction of two or more electrons confined in a region of space, and may conveniently be treated under the formalism of configuration interaction (CI). Photoionization provides a rather direct experimental method for studying configuration interaction. The types of CI involved in the photoionization process can be divided into three categories: initial state configuration interaction (ISCI), final ionic state configuration interaction (FISCI), and continuum state configuration interaction (CSCI). This thesis deals with experimental studies which reveal how the various types of CI may become manifested in photoionization. The experimental methods utilized in this work are photoelectron spectroscopy (PES), electron impact spectroscopy (EIS), and time-resolved fluorescence spectroscopy. The EIS was carried out following the discovery that the UV lamp on a Perkin-Elmer photoelectron spectrometer could be utilized as a source of low energy electrons. The time-resolved fluorescence work utilized both the tunability and the time structure of the radiation available at the Stanford Synchrotron Radiation Laboratory (SSRL). A commercial photoelectron spectrometer equipped with a conventional UV lamp (Hei, Nei) was employed for some of the PES studies, and a novel time-of-flight photoelectron spectrometer was developed for the PES work performed using synchrotron radiation. The PES of Ba, Sm, Eu, and Yb was studied using both Hei (22.22 eV) and Nei (16.85 eV) radiation. Satellite structure observed in these spectra using Nei (and for Yb, Hei also) radiation could be satisfactorily explained by ISCI alone. The Hei spectra of Sm, Eu, and, in particular, Ba showed dramatic changes in the satellite population which could only be explained by a new mechanism, autoionization, which is a special form of CSCI. The detailed nature of this mechanism was explored in Ba using synchrotron radiation. It was found that the autoionizing level decays

  17. Computational studies of model disordered and strongly correlated electronic systems

    Science.gov (United States)

    Johri, Sonika

    The theory of non-interacting electrons in perfect crystals was completed soon after the advent of quantum mechanics. Though capable of describing electron behaviour in most simple solid state physics systems, this approach falls woefully short of describing condensed matter systems of interest today, and designing the quantum devices of the future. The reason is that nature is never free of disorder, and emergent properties arising from interactions can be clearly seen in the pure, low-dimensional materials that can be engineered today. In this thesis, I address some salient problems in disordered and correlated electronic systems using modern numerical techniques like sparse matrix diagonalization, density matrix renormalization group (DMRG), and large disorder renormalization group (LDRG) methods. The pioneering work of P. W. Anderson, in 1958, led to an understanding of how an electron can stop diffusing and become localized in a region of space when a crystal is sufficiently disordered. Thus disorder can lead to metal-insulator transitions, for instance, in doped semiconductors. Theoretical research on the Anderson disorder model since then has mostly focused on the localization-delocalization phase transition. The localized phase in itself was not thought to exhibit any interesting physics. Our work has uncovered a new singularity in the disorder-averaged inverse participation ratio of wavefunctions within the localized phase, arising from resonant states. The effects of system size, dimension and disorder distribution on the singularity have been studied. A novel wavefunction-based LDRG technique has been designed for the Anderson model which captures the singular behaviour. While localization is well established for a single electron in a disordered potential, the situation is less clear in the case of many interacting particles. Most studies of a many-body localized phase are restricted to a system which is isolated from its environment. Such a condition

  18. Cosmetic surgery volume and its correlation with the major US stock market indices.

    Science.gov (United States)

    Gordon, Chad R; Pryor, Landon; Afifi, Ahmed M; Benedetto, Paul X; Langevin, C J; Papay, Francis; Yetman, Randall; Zins, James E

    2010-01-01

    As a consumer-driven industry, cosmetic plastic surgery is subject to ebbs and flows as the economy changes. There have been many predictions about the short, intermediate, and long-term impact on cosmetic plastic surgery as a result of difficulties in the current economic climate, but no studies published in the literature have quantified a direct correlation. The authors investigate a possible correlation between cosmetic surgery volume and the economic trends of the three major US stock market indices. A volume analysis for the time period from January 1992 to October 2008 was performed (n = 7360 patients, n = 8205 procedures). Four cosmetic procedures-forehead lift (FL), rhytidectomy (Rh), breast augmentation (BA), and liposuction (Li)-were chosen; breast reduction (BRd), breast reconstruction (BRc), and carpal tunnel release (CTR) were selected for comparison. Case volumes for each procedure and fiscal quarter were compared to the trends of the S&P 500, Dow Jones (DOW), and NASDAQ (NASD) indices. Pearson correlation statistics were used to evaluate a relationship between the market index trends and surgical volume. P values correlation to all three major market indices. FL (n =312) only correlated to the NASD (P = .021) and did not reach significance with the S&P 500 (P = .077) or DOW (P = .14). BRd and BRc demonstrated a direct correlation to two of the three stock market indices, whereas CTR showed an inverse (ie, negative) correlation to two of the three indices. This study, to our knowledge, is the first to suggest a direct correlation of four cosmetic and two reconstructive plastic surgery procedures to the three major US stock market indices and further emphasizes the importance of a broad-based plastic surgery practice in times of economic recession.

  19. Advanced cluster methods for correlated-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, Andre

    2015-04-27

    In this thesis, quantum cluster methods are used to calculate electronic properties of correlated-electron systems. A special focus lies in the determination of the ground state properties of a 3/4 filled triangular lattice within the one-band Hubbard model. At this filling, the electronic density of states exhibits a so-called van Hove singularity and the Fermi surface becomes perfectly nested, causing an instability towards a variety of spin-density-wave (SDW) and superconducting states. While chiral d+id-wave superconductivity has been proposed as the ground state in the weak coupling limit, the situation towards strong interactions is unclear. Additionally, quantum cluster methods are used here to investigate the interplay of Coulomb interactions and symmetry-breaking mechanisms within the nematic phase of iron-pnictide superconductors. The transition from a tetragonal to an orthorhombic phase is accompanied by a significant change in electronic properties, while long-range magnetic order is not established yet. The driving force of this transition may not only be phonons but also magnetic or orbital fluctuations. The signatures of these scenarios are studied with quantum cluster methods to identify the most important effects. Here, cluster perturbation theory (CPT) and its variational extention, the variational cluster approach (VCA) are used to treat the respective systems on a level beyond mean-field theory. Short-range correlations are incorporated numerically exactly by exact diagonalization (ED). In the VCA, long-range interactions are included by variational optimization of a fictitious symmetry-breaking field based on a self-energy functional approach. Due to limitations of ED, cluster sizes are limited to a small number of degrees of freedom. For the 3/4 filled triangular lattice, the VCA is performed for different cluster symmetries. A strong symmetry dependence and finite-size effects make a comparison of the results from different clusters difficult

  20. Parental Praise Correlates with Posterior Insular Cortex Gray Matter Volume in Children and Adolescents.

    Science.gov (United States)

    Matsudaira, Izumi; Yokota, Susumu; Hashimoto, Teruo; Takeuchi, Hikaru; Asano, Kohei; Asano, Michiko; Sassa, Yuko; Taki, Yasuyuki; Kawashima, Ryuta

    2016-01-01

    A positive parenting style affects psychological and cognitive development in children. Neuroimaging studies revealed that a positive parenting style influenced brain structure in children. Parental praise is a concrete behavior observed in positive parenting. Although previous psychological studies revealed a positive effect of parental praise on children, little is known about the relationship between parental praise and brain structure in children. Thus, the purpose of the present study was to determine whether there was a correlation between the parental attitude towards praising their child and gray matter volume in the children (116 boys and 109 girls; mean age, 10.6 years old). We examined the correlation between regional gray matter volume and parental praise using voxel-based morphometry (VBM) following magnetic resonance imaging (MRI). In addition, to confirm the positive effects of parental praise, we analyzed the correlation between the frequency of parental praise and personality traits in children. We showed that the parental attitude towards praising their child was significantly and positively correlated with the gray matter volume of the left posterior insular cortex in children. Moreover, we found a significant positive correlation between parental attitude towards praising their child and the personality traits of conscientiousness and openness to experience in the children. Prior studies said that gray matter volume in the posterior insula was correlated with empathy, and the functional connectivity between this area and the amygdala was associated with emotional regulation. Furthermore, the posterior insula relates to auditory function, and therefore, was likely involved in the processing of parental praise. Considering the possibility of experience-dependent plasticity, frequent parental praise would lead to increased posterior insular gray matter volume in children. Our study is the first to elucidate the relationship between a specific

  1. Determination of the volume-specific surface area by using transmission electron tomography for characterization and definition of nanomaterials

    Directory of Open Access Journals (Sweden)

    Francisco Michel

    2011-05-01

    Full Text Available Abstract Background Transmission electron microscopy (TEM remains an important technique to investigate the size, shape and surface characteristics of particles at the nanometer scale. Resulting micrographs are two dimensional projections of objects and their interpretation can be difficult. Recently, electron tomography (ET is increasingly used to reveal the morphology of nanomaterials (NM in 3D. In this study, we examined the feasibility to visualize and measure silica and gold NM in suspension using conventional bright field electron tomography. Results The general morphology of gold and silica NM was visualized in 3D by conventional TEM in bright field mode. In orthoslices of the examined NM the surface features of a NM could be seen and measured without interference of higher or lower lying structures inherent to conventional TEM. Segmentation by isosurface rendering allowed visualizing the 3D information of an electron tomographic reconstruction in greater detail than digital slicing. From the 3D reconstructions, the surface area and the volume of the examined NM could be estimated directly and the volume-specific surface area (VSSA was calculated. The mean VSSA of all examined NM was significantly larger than the threshold of 60 m2/cm3. The high correlation between the measured values of area and volume gold nanoparticles with a known spherical morphology and the areas and volumes calculated from the equivalent circle diameter (ECD of projected nanoparticles (NP indicates that the values measured from electron tomographic reconstructions are valid for these gold particles. Conclusion The characterization and definition of the examined gold and silica NM can benefit from application of conventional bright field electron tomography: the NM can be visualized in 3D, while surface features and the VSSA can be measured.

  2. Correlated volume-energy fluctuations of phospholipid membranes: A simulation study

    DEFF Research Database (Denmark)

    Pedersen, Ulf. R.; Peters, Günther H.J.; Schröder, Thomas B.

    2010-01-01

    correlations of their slow fluctuations (defined by averaging over 0.5 ns). These quantities, on the other hand, do not correlate significantly with area, thickness, or chain order. The correlations are mainly reported for the fluid phase, but we also give some results for the ordered (gel) phase of two...... membranes, showing a similar picture. The cause of the observed strong correlations is identified by splitting volume and energy into contributions from tails, heads, and water, and showing that the slow volume−energy fluctuations derive from van der Waals interactions of the tail region; they are thus...... analogous to the similar strong correlations recently observed in computer simulations of the Lennard-Jones and other simple van der Waals type liquids (U. R. Pedersen et al., Phys. Rev. Lett. 2008, 100, 015701). The strong correlations reported here confirm one crucial assumption of a recent theory...

  3. Correlation between Gray/White Matter Volume and Cognition in Healthy Elderly People

    Science.gov (United States)

    Taki, Yasuyuki; Kinomura, Shigeo; Sato, Kazunori; Goto, Ryoi; Wu, Kai; Kawashima, Ryuta; Fukuda, Hiroshi

    2011-01-01

    This study applied volumetric analysis and voxel-based morphometry (VBM) of brain magnetic resonance (MR) images to assess whether correlations exist between global and regional gray/white matter volume and the cognitive functions of semantic memory and short-term memory, which are relatively well preserved with aging, using MR image data from 109…

  4. Dose-volume factors correlating with trismus following chemoradiation for head and neck cancer.

    Science.gov (United States)

    Rao, Shyam D; Saleh, Ziad H; Setton, Jeremy; Tam, Moses; McBride, Sean M; Riaz, Nadeem; Deasy, Joseph O; Lee, Nancy Y

    2016-01-01

    To investigate the dose-volume factors in mastication muscles that are implicated as possible causes of trismus in patients following treatment with intensity-modulated radiotherapy (IMRT) and concurrent chemotherapy for head and neck cancers. All evaluable patients treated at our institution between January 2004 and April 2009 with chemotherapy and IMRT for squamous cell cancers of the oropharynx, nasopharynx, hypopharynx or larynx were included in this analysis (N = 421). Trismus was assessed using CTCAE 4.0. Bi-lateral masseter, temporalis, lateral pterygoid and medial pterygoid muscles were delineated on axial computed tomography (CT) treatment planning images, and dose-volume parameters were extracted to investigate univariate and multimetric correlations. Forty-six patients (10.9%) were observed to have chronic trismus of grade 1 or greater. From analysis of baseline patient characteristics, toxicity correlated with primary site and patient age. From dose-volume analysis, the steepest dose thresholds and highest correlations were seen for mean dose to ipsilateral masseter (Spearman's rank correlation coefficient Rs = 0.25) and medial pterygoid (Rs = 0.23) muscles. Lyman-Kutcher-Burman modeling showed highest correlations for the same muscles. The best correlation for multimetric logistic regression modeling was with V68Gy to the ipsilateral medial pterygoid (Rs = 0.29). Chemoradiation-induced trismus remains a problem particularly for patients with oropharyngeal carcinoma. Strong dose-volume correlations support the hypothesis that limiting dose to the ipsilateral masseter muscle and, in particular, the medial pterygoid muscle may reduce the likelihood of trismus.

  5. Channeling, volume reflection, and volume capture study of electrons in a bent silicon crystal

    Science.gov (United States)

    Wistisen, T. N.; Uggerhøj, U. I.; Wienands, U.; Markiewicz, T. W.; Noble, R. J.; Benson, B. C.; Smith, T.; Bagli, E.; Bandiera, L.; Germogli, G.; Guidi, V.; Mazzolari, A.; Holtzapple, R.; Tucker, S.

    2016-07-01

    We present the experimental data and analysis of experiments conducted at SLAC National Accelerator Laboratory investigating the processes of channeling, volume-reflection and volume-capture along the (111) plane in a strongly bent quasimosaic silicon crystal. These phenomena were investigated at 5 energies: 3.35, 4.2, 6.3, 10.5, and 14.0 GeV with a crystal with bending radius of 0.15 m, corresponding to curvatures of 0.053, 0.066, 0.099, 0.16, and 0.22 times the critical curvature, respectively. Based on the parameters of fitting functions we have extracted important parameters describing the channeling process such as the dechanneling length, the angle of volume reflection, the surface transmission, and the widths of the distribution of channeled particles parallel and orthogonal to the plane.

  6. Large range rotation distortion measurement for remote sensing images based on volume holographic optical correlator

    Science.gov (United States)

    Zheng, Tianxiang; Cao, Liangcai; Zhao, Tian; He, Qingsheng; Jin, Guofan

    2012-10-01

    Volume holographic optical correlator can compute the correlation results between images at a super-high speed. In the application of remote imaging processing such as scene matching, 6,000 template images have been angularly multiplexed in the photorefractive crystal and the 6,000 parallel processing channels are achieved. In order to detect the correlation pattern of images precisely and distinguishingly, an on-off pixel inverted technology of images is proposed. It can fully use the CCD's linear range for detection and expand the normalized correlation value differences as the target image rotates. Due to the natural characteristics of the remote sensing images, the statistical formulas between the rotation distortions and the correlation results can be estimated. The rotation distortion components can be estimated by curve fitting method with the data of correlation results. The intensities of the correlation spots are related to the distortion between the two images. The rotation distortion could be derived from the intensities in the post processing procedure. With 18 rotations of the input image and sending them into the volume holographic system, the detection of the rotation variation in the range of 180° can be fulfilled. So the large range rotation distortion detection is firstly realized. It offers a fast, large range rotation measurement method for image distortions.

  7. Tensor correlations in nuclei and exlusive electron scattering

    CERN Document Server

    Ryckebusch, J; Van Nespen, W; Debruyne, D

    2000-01-01

    The effect of tensor nucleon-nucleon correlations upon exclusive and semi-exclusive electronuclear reactions is studied. Differential cross sections for the semi-exclusive ^{16}O(e,e'p) and exclusive ^{16}O(e,e'pn) processes are computed by explicitly evaluating the dynamical electromagnetic coupling to a tensor correlated nucleon pair. In both reaction channels the tensor correlations contribute in a very substantial way. Tensor correlations are found to generate more electronuclear strength than central Jastrow correlations do.

  8. Microstructural characterization of an Al-li-mg-cu alloy by correlative electron tomography and atom probe tomography.

    Science.gov (United States)

    Xiong, Xiangyuan; Weyland, Matthew

    2014-08-01

    Correlative electron tomography and atom probe tomography have been carried out successfully on the same region of a commercial 8090 aluminum alloy (Al-Li-Mg-Cu). The combination of the two techniques allows accurate geometric reconstruction of the atom probe tomography data verified by crystallographic information retrieved from the reconstruction. Quantitative analysis of the precipitate phase compositions and volume fractions of each phase have been obtained from the atom probe tomography and electron tomography at various scales, showing strong agreement between both techniques.

  9. 3D correlative light and electron microscopy of cultured cells using serial blockface scanning electron microscopy

    Science.gov (United States)

    Lerner, Thomas R.; Burden, Jemima J.; Nkwe, David O.; Pelchen-Matthews, Annegret; Domart, Marie-Charlotte; Durgan, Joanne; Weston, Anne; Jones, Martin L.; Peddie, Christopher J.; Carzaniga, Raffaella; Florey, Oliver; Marsh, Mark; Gutierrez, Maximiliano G.

    2017-01-01

    ABSTRACT The processes of life take place in multiple dimensions, but imaging these processes in even three dimensions is challenging. Here, we describe a workflow for 3D correlative light and electron microscopy (CLEM) of cell monolayers using fluorescence microscopy to identify and follow biological events, combined with serial blockface scanning electron microscopy to analyse the underlying ultrastructure. The workflow encompasses all steps from cell culture to sample processing, imaging strategy, and 3D image processing and analysis. We demonstrate successful application of the workflow to three studies, each aiming to better understand complex and dynamic biological processes, including bacterial and viral infections of cultured cells and formation of entotic cell-in-cell structures commonly observed in tumours. Our workflow revealed new insight into the replicative niche of Mycobacterium tuberculosis in primary human lymphatic endothelial cells, HIV-1 in human monocyte-derived macrophages, and the composition of the entotic vacuole. The broad application of this 3D CLEM technique will make it a useful addition to the correlative imaging toolbox for biomedical research. PMID:27445312

  10. 3D correlative light and electron microscopy of cultured cells using serial blockface scanning electron microscopy.

    Science.gov (United States)

    Russell, Matthew R G; Lerner, Thomas R; Burden, Jemima J; Nkwe, David O; Pelchen-Matthews, Annegret; Domart, Marie-Charlotte; Durgan, Joanne; Weston, Anne; Jones, Martin L; Peddie, Christopher J; Carzaniga, Raffaella; Florey, Oliver; Marsh, Mark; Gutierrez, Maximiliano G; Collinson, Lucy M

    2017-01-01

    The processes of life take place in multiple dimensions, but imaging these processes in even three dimensions is challenging. Here, we describe a workflow for 3D correlative light and electron microscopy (CLEM) of cell monolayers using fluorescence microscopy to identify and follow biological events, combined with serial blockface scanning electron microscopy to analyse the underlying ultrastructure. The workflow encompasses all steps from cell culture to sample processing, imaging strategy, and 3D image processing and analysis. We demonstrate successful application of the workflow to three studies, each aiming to better understand complex and dynamic biological processes, including bacterial and viral infections of cultured cells and formation of entotic cell-in-cell structures commonly observed in tumours. Our workflow revealed new insight into the replicative niche of Mycobacterium tuberculosis in primary human lymphatic endothelial cells, HIV-1 in human monocyte-derived macrophages, and the composition of the entotic vacuole. The broad application of this 3D CLEM technique will make it a useful addition to the correlative imaging toolbox for biomedical research. © 2017. Published by The Company of Biologists Ltd.

  11. Improving the clinical correlation of multiple sclerosis black hole volume change by paired-scan analysis.

    Science.gov (United States)

    Tam, Roger C; Traboulsee, Anthony; Riddehough, Andrew; Li, David K B

    2012-01-01

    The change in T 1-hypointense lesion ("black hole") volume is an important marker of pathological progression in multiple sclerosis (MS). Black hole boundaries often have low contrast and are difficult to determine accurately and most (semi-)automated segmentation methods first compute the T 2-hyperintense lesions, which are a superset of the black holes and are typically more distinct, to form a search space for the T 1w lesions. Two main potential sources of measurement noise in longitudinal black hole volume computation are partial volume and variability in the T 2w lesion segmentation. A paired analysis approach is proposed herein that uses registration to equalize partial volume and lesion mask processing to combine T 2w lesion segmentations across time. The scans of 247 MS patients are used to compare a selected black hole computation method with an enhanced version incorporating paired analysis, using rank correlation to a clinical variable (MS functional composite) as the primary outcome measure. The comparison is done at nine different levels of intensity as a previous study suggests that darker black holes may yield stronger correlations. The results demonstrate that paired analysis can strongly improve longitudinal correlation (from -0.148 to -0.303 in this sample) and may produce segmentations that are more sensitive to clinically relevant changes.

  12. Physics of electrons in solids: Volume 1 - Solid state physics, band structure, superconductivity and magnetism; Volume 2 - Solid state physics, exercises and problems with keys; Physique des electrons dans les solides: Tome 1, structure de bandes, supraconductivite et magnetisme. Physique des electrons dans les solides: Tome 2, recueil d'exercices et de problemes

    Energy Technology Data Exchange (ETDEWEB)

    Alloul, H. [Paris-11 Univ., 91 - Orsay (France). Lab. de Physique des Solides

    2007-07-01

    The diversity of the macroscopic properties of solids like magnetism or superconductivity stems from the quantum states of electrons. Today only the experimental approach reveals the spectacular effects of these properties but basic concepts of quantum mechanics and of statistical physics are necessary to give an account of the link between the microscopic scale and the macroscopic world. The simple approach involving independent electrons gives a description of the electronic structure as energy bands that explains the existence of metals, isolators and semi-conductors. Magnetism and superconductivity can be understood only by taking into account the existence of correlations between the electrons in the solids. The first tome presents the formalism of quantum mechanics applied to the system formed by nuclei and the electrons in solids. Different issues like electronic structures in solids, electron transport, the microscopic origin of superconductivity, the magnetism of isolators, the dynamics of spin and magnetic resonance are explained. The second volume can be divided into 2 parts, the first part giving the keys of the questions arisen in the first volume while the second part propose a series of problems (with keys). These problems illustrate the topics presented in the first volume and deal with issues like optical properties of solids, electron bands, Peierls transition, phonons in solids, isolator-metal transition, cyclotron resonance, superconductivity of NbSe{sub 2}, electronic properties of La{sub 2}CuO{sub 4}, or the magnetism of thin films. (A.C.)

  13. DIAGNOdent measurements and correlation with the depth and volume of minimally invasive cavity preparations.

    Science.gov (United States)

    Hamilton, James C; Gregory, William A; Valentine, John B

    2006-01-01

    In this clinical study, DIAGNOdent (KaVo) was used to assess previously diagnosed carious lesions in the pits and fissures of first and second molars. The measurements from this device were correlated with the depth and volume of the cavity preparations that resulted from minimal intervention to remove occlusal carious lesions. Twenty-five patients, 18 years of age and older, who were previously scheduled for an occlusal restoration due to caries, were recruited and enrolled in this clinical study. These patients had 48 qualifying teeth without previous restorations, sealants or other carious lesions. The occlusal surface of each study tooth was cleaned utilizing ProphyFlex2 (KaVo). Two dentists separately traced the pit and fissure system of each tooth using DIAGNOdent for two 15-second periods each. The peak reading of each of the four measurements was recorded. An impression of the occlusal surface of each tooth was recorded with a polyvinyl siloxane bite registration material. The carious lesions were removed with an air abrasion unit employing a 0.015-inch nozzle opening utilizing minimal operative intervention. A low viscosity polyvinyl siloxane was used to take an impression of the cavity preparation impression, using the bite registration impression to form the occlusal surface of the preparation impression. The preparation impression volume was calculated from its weight, using the known density of the impression material. The greatest depth of the preparation was measured. The Pearson correlation coefficient was used to investigate any relationship between depth or volume of the preparation impression and the DIAGNOdent measurements. The correlation for preparation volume and maximum DIAGNOdent measurement was 0.191 (p = 0.189). Other logical subsets of cases also did not result in any statistically significant correlations between the DIAGNOdent readings and the depth or volume of the final cavity preparations.

  14. Detecting shake-off electron-ion coincidences to measure {beta}-decay correlations in laser trapped {sup 21}Na

    Energy Technology Data Exchange (ETDEWEB)

    Scielzo, N.D. [University of California and Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Freedman, S.J. [University of California and Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Fujikawa, B.K. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Kominis, I. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Maruyama, R. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Vetter, P.A. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Vieregg, J.R. [University of California and Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States)

    2004-12-27

    The properties of a neutral atom trap are nearly ideal for precise measurements of nuclear {beta}-decay correlation coefficients. Following a radioactive decay, all particles emerge from the trap volume unperturbed and are available for study. However, for measurements online at existing accelerators, sufficient statistics will be difficult to acquire if precision significantly better than 0.01 in the correlation coefficients is desired. We have investigated the feasibility of detecting shake-off electrons in coincidence with the recoiling ions to decrease the statistical uncertainty of some measurements by nearly an order of magnitude.

  15. Correlation function and electronic spectral line broadening in relativistic plasmas

    Directory of Open Access Journals (Sweden)

    Douis S.

    2013-01-01

    Full Text Available The electrons dynamics and the time autocorrelation function Cee(t for the total electric microfield of the electrons on positive charge impurity embedded in a plasma are considered when the relativistic dynamic of the electrons is taken into account. We have, at first, built the effective potential governing the electrons dynamics. This potential obeys a nonlinear integral equation that we have solved numerically. Regarding the electron broadening of the line in plasma, we have found that when the plasma parameters change, the amplitude of the collision operator changes in the same way as the time integral of Cee(t. The electron-impurity interaction is taken at first time as screened Deutsh interaction and at the second time as Kelbg interaction. Comparisons of all interesting quantities are made with respect to the previous interactions as well as between classical and relativistic dynamics of electrons.

  16. A genetically encoded tag for correlated light and electron microscopy of intact cells, tissues, and organisms.

    Directory of Open Access Journals (Sweden)

    Xiaokun Shu

    2011-04-01

    Full Text Available Electron microscopy (EM achieves the highest spatial resolution in protein localization, but specific protein EM labeling has lacked generally applicable genetically encoded tags for in situ visualization in cells and tissues. Here we introduce "miniSOG" (for mini Singlet Oxygen Generator, a fluorescent flavoprotein engineered from Arabidopsis phototropin 2. MiniSOG contains 106 amino acids, less than half the size of Green Fluorescent Protein. Illumination of miniSOG generates sufficient singlet oxygen to locally catalyze the polymerization of diaminobenzidine into an osmiophilic reaction product resolvable by EM. MiniSOG fusions to many well-characterized proteins localize correctly in mammalian cells, intact nematodes, and rodents, enabling correlated fluorescence and EM from large volumes of tissue after strong aldehyde fixation, without the need for exogenous ligands, probes, or destructive permeabilizing detergents. MiniSOG permits high quality ultrastructural preservation and 3-dimensional protein localization via electron tomography or serial section block face scanning electron microscopy. EM shows that miniSOG-tagged SynCAM1 is presynaptic in cultured cortical neurons, whereas miniSOG-tagged SynCAM2 is postsynaptic in culture and in intact mice. Thus SynCAM1 and SynCAM2 could be heterophilic partners. MiniSOG may do for EM what Green Fluorescent Protein did for fluorescence microscopy.

  17. The correlation between emotional intelligence and gray matter volume in university students.

    Science.gov (United States)

    Tan, Yafei; Zhang, Qinglin; Li, Wenfu; Wei, Dongtao; Qiao, Lei; Qiu, Jiang; Hitchman, Glenn; Liu, Yijun

    2014-11-01

    A number of recent studies have investigated the neurological substrates of emotional intelligence (EI), but none of them have considered the neural correlates of EI that are measured using the Schutte Self-Report Emotional Intelligence Scale (SSREIS). This scale was developed based on the EI model of Salovey and Mayer (1990). In the present study, SSREIS was adopted to estimate EI. Meanwhile, magnetic resonance imaging (MRI) and voxel-based morphometry (VBM) were used to evaluate the gray matter volume (GMV) of 328 university students. Results found positive correlations between Monitor of Emotions and VBM measurements in the insula and orbitofrontal cortex. In addition, Utilization of Emotions was positively correlated with the GMV in the parahippocampal gyrus, but was negatively correlated with the VBM measurements in the fusiform gyrus and middle temporal gyrus. Furthermore, Social Ability had volume correlates in the vermis. These findings indicate that the neural correlates of the EI model, which primarily focuses on the abilities of individuals to appraise and express emotions, can also regulate and utilize emotions to solve problems.

  18. Radiofrequency and 2.45 GHz electron cyclotron resonance H- volume production ion sources

    Science.gov (United States)

    Tarvainen, O.; Peng, S. X.

    2016-10-01

    The volume production of negative hydrogen ions ({{{H}}}-) in plasma ion sources is based on dissociative electron attachment (DEA) to rovibrationally excited hydrogen molecules (H2), which is a two-step process requiring both, hot electrons for ionization, and vibrational excitation of the H2 and cold electrons for the {{{H}}}- formation through DEA. Traditionally {{{H}}}- ion sources relying on the volume production have been tandem-type arc discharge sources equipped with biased filament cathodes sustaining the plasma by thermionic electron emission and with a magnetic filter separating the main discharge from the {{{H}}}- formation volume. The main motivation to develop ion sources based on radiofrequency (RF) or electron cyclotron resonance (ECR) plasma discharges is to eliminate the apparent limitation of the cathode lifetime. In this paper we summarize the principles of {{{H}}}- volume production dictating the ion source design and highlight the differences between the arc discharge and RF/ECR ion sources from both, physics and technology point-of-view. Furthermore, we introduce the state-of-the-art RF and ECR {{{H}}}- volume production ion sources and review the challenges and future prospects of these yet developing technologies.

  19. Electron localizability indicators ELI and ELIA: the case of highly correlated wavefunctions for the argon atom.

    Science.gov (United States)

    Bezugly, Viktor; Wielgus, Pawel; Wagner, Frank R; Kohout, Miroslav; Grin, Yuri

    2008-06-01

    Electron localizability indicators based on the same-spin electron pair density and the opposite-spin electron pair density are studied for correlated wavefunctions of the argon atom. Different basis sets and reference spaces are used for the multireference configuration interaction method following the complete active space calculations aiming at the understanding of the effect of local electron correlation when approaching the exact wavefunction. The populations of the three atomic shells of Ar atom in real space are calculated for each case.

  20. Quantum Monte Carlo study of the itinerant-localized model of strongly correlated electrons: Spin-spin correlation functions

    OpenAIRE

    Ivantsov, Ilya; Ferraz, Alvaro; Kochetov, Evgenii

    2016-01-01

    We perform quantum Monte Carlo simulations of the itinerant-localized periodic Kondo-Heisenberg model for the underdoped cuprates to calculate the associated spin correlation functions. The strong electron correlations are shown to play a key role in the abrupt destruction of the quasi long-range antiferromagnetic order in the lightly doped regime.

  1. Quantum Monte Carlo study of the itinerant-localized model of strongly correlated electrons: Spin-spin correlation functions

    Science.gov (United States)

    Ivantsov, Ilya; Ferraz, Alvaro; Kochetov, Evgenii

    2016-12-01

    We perform quantum Monte Carlo simulations of the itinerant-localized periodic Kondo-Heisenberg model for the underdoped cuprates to calculate the associated spin correlation functions. The strong electron correlations are shown to play a key role in the abrupt destruction of the quasi-long-range antiferromagnetic order in the lightly doped regime.

  2. Reproducibility of mean nuclear volume and correlation with mean nuclear area in breast cancer

    DEFF Research Database (Denmark)

    Baak, J P; Ladekarl, M; Sørensen, Flemming Brandt

    1994-01-01

    Previous studies have shown that quantitative, histopathologic features obtained from a carefully selected area in the tumor section ("selective" approach) have a strong prognostic value in breast cancer. On the other hand, it was found that mean nuclear volume estimation in the whole area...... as to their intraobserver and interobserver reproducibility in 22 invasive breast cancer cases. The mean nuclear volume (nuclear vv) was assessed both in the most atypical area (AREA) (selected on morphologic criteria) and in the whole tumor section (TOTAL). Furthermore, the correlation with mean nuclear (profile) area...... reproducible and strongly correlated with nuclear vv assessed in the TOTAL. In invasive breast cancer assessments in the whole tumor section can be used if delineation of the measurement area cannot be done easily. In small areas with a limited number of nuclei (eg, microinvasive parts) MNA can be easier...

  3. Temporal variations of serial correlations of trading volume in the US stock market

    Science.gov (United States)

    Alvarez-Ramírez, José; Rodríguez, Eduardo

    2012-08-01

    Serial correlations in the trading volume of the US stock market are investigated in this paper. The use of the detrended fluctuation analysis implemented within a rolling window indicated that, for the period 1929-2011, the strength of correlations exhibits important temporal variations with a trend shift by the 1990s, and 4-year and 21-year cycles. These empirical findings are compared to those obtained for mature international stock markets (FTSE-100 and Nikkei) and discussed in terms of potential economic and financial implications.

  4. Memory Dysfunction in Type 2 Diabetes Mellitus Correlates with Reduced Hippocampal CA1 and Subiculum Volumes

    Institute of Scientific and Technical Information of China (English)

    Yan-Wei Zhang; Jiu-Quan Zhang; Chen Liu; Ping Wei; Xiao Zhang; Qiao-Ying Yuan; Xun-Tao Yin

    2015-01-01

    Background:Little attention has been paid to the role of subcortical deep gray matter (SDGM) structures in type 2 diabetes mellitus (T2DM)-induced cognitive impairment,especially hippocampal subfields.Our aims were to assess the in vivo volumes of SDGM structures and hippocampal subfields using magnetic resonance imaging (MRI) and to test their associations with cognitive performance in T2DM.Methods:A total of 80 T2DM patients and 80 neurologically unimpaired healthy controls matched by age,sex and education level was enrolled in this study.We assessed the volumes of the SDGM structures and seven hippocampal subfields on MRI using a novel technique that enabled automated volumetry.We used Mini-Mental State Examination and Montreal Cognitive Assessment (MoCA) scores as measures of cognitive performance.The association of glycosylated hemoglobin (HbAlc) with SDGM structures and neuropsychological tests and correlations between hippocampal subfields and neuropsychological tests were assessed by partial correlation analysis in T2DM.Results:Bilaterally,the hippocampal volumes were smaller in T2DM patients,mainly in the CA1 and subiculum subfields.Partial correlation analysis showed that the MoCA scores,particularly those regarding delayed memory,were significantly positively correlated with reduced hippocampal CA 1 and subiculum volumes in T2DM patients.Additionally,higher HbA1c levels were significantly associated with poor memory performance and hippocampal atrophy among T2DM patients.Conclusions:These data indicate that the hippocampus might be the main affected region among the SDGM structures in T2DM.These structural changes in the hippocampal CA1 and subiculum areas might be at the core of underlying neurobiological mechanisms of hippocampal dysfunction,suggesting that degeneration in these regions could be responsible for memory impairments in T2DM patients.

  5. Memory Dysfunction in Type 2 Diabetes Mellitus Correlates with Reduced Hippocampal CA1 and Subiculum Volumes

    Directory of Open Access Journals (Sweden)

    Yan-Wei Zhang

    2015-01-01

    Full Text Available Background: Little attention has been paid to the role of subcortical deep gray matter (SDGM structures in type 2 diabetes mellitus (T2DM-induced cognitive impairment, especially hippocampal subfields. Our aims were to assess the in vivo volumes of SDGM structures and hippocampal subfields using magnetic resonance imaging (MRI and to test their associations with cognitive performance in T2DM. Methods: A total of 80 T2DM patients and 80 neurologically unimpaired healthy controls matched by age, sex and education level was enrolled in this study. We assessed the volumes of the SDGM structures and seven hippocampal subfields on MRI using a novel technique that enabled automated volumetry. We used Mini-Mental State Examination and Montreal Cognitive Assessment (MoCA scores as measures of cognitive performance. The association of glycosylated hemoglobin (HbA1c with SDGM structures and neuropsychological tests and correlations between hippocampal subfields and neuropsychological tests were assessed by partial correlation analysis in T2DM. Results: Bilaterally, the hippocampal volumes were smaller in T2DM patients, mainly in the CA1 and subiculum subfields. Partial correlation analysis showed that the MoCA scores, particularly those regarding delayed memory, were significantly positively correlated with reduced hippocampal CA1 and subiculum volumes in T2DM patients. Additionally, higher HbA1c levels were significantly associated with poor memory performance and hippocampal atrophy among T2DM patients. Conclusions: These data indicate that the hippocampus might be the main affected region among the SDGM structures in T2DM. These structural changes in the hippocampal CA1 and subiculum areas might be at the core of underlying neurobiological mechanisms of hippocampal dysfunction, suggesting that degeneration in these regions could be responsible for memory impairments in T2DM patients.

  6. Correlation of angular and lateral distributions of electrons in extensive air showers

    Science.gov (United States)

    Giller, Maria; Śmiałkowski, Andrzej; Legumina, Remigiusz

    2016-08-01

    The aim of this paper is to explain the weak correlation of the angular and lateral deflections of electrons in extensive air showers in the primary energy range 1016-1019 eV, when compared with that in some models of electron propagation. We derive analytical formulae for the correlation coefficient in the multiple scattering model with energy losses and show a strong role of the ionisation in diminishing the correlation. By considering a Heitler-like model of an electromagnetic cascade we show also that the presence of photons, parent to electrons, causes a decrease of the correlation, roughly explaining quantitatively the small correlation in air showers.

  7. Volume localized spin echo correlation spectroscopy with suppression of 'diagonal' peaks.

    Science.gov (United States)

    Banerjee, Abhishek; Chandrakumar, N

    2014-02-01

    Two dimensional homonuclear (1)H correlation spectroscopy is of considerable interest for volume localized spectral studies, both in vivo and in vitro, of biological as well as material objects. The information principally sought from correlation spectra resides in the cross-peaks, which are often masked however by the presence of diagonal peaks in COSY, or 'pseudo-diagonal' peaks at F1=0 in SECSY. It has therefore been a concern to suppress these diagonal or 'pseudo-diagonal' peaks, in order to ensure that cross-peak information is fully discernible. We present here a report of our work on volume localized DIagonal Suppressed Spin Echo Correlation specTroscopy (LDISSECT) and demonstrate its performance in comparison to the standard volume localized SECSY experiment, employing brain metabolite phantoms in a gel. The sequence works in the inhomogeneous, multi-component environment by exploiting the short acquisition time to suppress undesired information by employing an additional rf pulse. A brief description of the pulse sequence, its theory, and simulations are also included, besides experimental benchmarking on two brain metabolite phantoms in gel phase.

  8. Velocity dispersion of correlated energy spread electron beams in the free electron laser

    Science.gov (United States)

    Campbell, L. T.; Maier, A. R.

    2017-03-01

    The effects of a correlated linear energy/velocity chirp in the electron beam in the free electron laser (FEL), and how to compensate for its effects by using an appropriate taper (or reverse-taper) of the undulator magnetic field, is well known. The theory, as described thus far, ignores velocity dispersion from the chirp in the undulator, taking the limit of a ‘small’ chirp. In the following, the physics of compensating for chirp in the beam is revisited, including the effects of velocity dispersion, or beam compression or decompression, in the undulator. It is found that the limit of negligible velocity dispersion in the undulator is different from that previously identified as the small chirp limit, and is more significant than previously considered. The velocity dispersion requires a taper which is nonlinear to properly compensate for the effects of the detuning, and also results in a varying peak current (end thus a varying gain length) over the length of the undulator. The results may be especially significant for plasma driven FELs and low energy linac driven FEL test facilities.

  9. Correlated double electron capture in slow, highly charged ion-atom collisions

    Energy Technology Data Exchange (ETDEWEB)

    Stolterfoht, N.; Havener, C.C.; Phaneuf, R.A.; Swenson, J.K.; Shafroth, S.M.; Meyer, F.W.

    1986-01-01

    Recent measurements of autoionization electrons produced in slow, highly charged ion-atom collisions are reviewed. Mechanisms for double electron capture into equivalent and nonequivalent configurations are analyzed by comparing the probabilities for the creation of L/sub 1/L/sub 23/X Coster Kronig electrons and L-Auger electrons. It is shown that the production of the Coster-Kronig electrons is due to electron correlation effects whose analysis leads beyond the independent-particle model. The importance of correlation effects on different capture mechanisms is discussed. 28 refs., 6 figs.

  10. Universal correlations of one-dimensional electrons at low density

    OpenAIRE

    Göhmann, F.

    2000-01-01

    We summarize results on the asymptotics of the two-particle Green functions of interacting electrons in one dimension. Below a critical value of the chemical potential the Fermi surface vanishes, and the system can no longer be described as a Luttinger liquid. Instead, the non-relativistic Fermi gas with infinite point-like repulsion becomes the universal model for the long-wavelength, low temperature physics of the one-dimensional electrons. This model, which we call the impenetrable electro...

  11. Enteral nutrition volume is not correlated with lower respiratory tract infection in patients on mechanical ventilation.

    Science.gov (United States)

    Colomar, A; Guardiola, B; Llompart-Pou, J A; Ayestarán, I; Rodríguez-Pilar, J; Ferreruela, M; Raurich, J M

    To evaluate the effect of enteral nutrition volume, gastrointestinal function and the type of acid suppressive drug upon the incidence of lower respiratory tract infections in critically ill patients on mechanical ventilation (MV). A retrospective secondary analysis was carried out. The Intensive Care Unit of a University Hospital. Patients≥18-years-old expected to need MV for more than four days, and receiving enteral nutrition by nasogastric tube within 24h of starting MV. We correlated enteral nutrition volume administered during the first 10 days, gastrointestinal function and the type of acid suppressive therapy with the episodes of lower respiratory tract infection up until day 28. Cox proportional hazards ratios in univariate and adjusted multivariate models were used. Statistical significance was considered for p<0.05. Lower respiratory tract infection episodes. Sixty-six out of 185 patients (35.7%) had infection; 27 patients had ventilator-associated pneumonia; and 39 presented ventilator-associated tracheobronchitis. Uninfected and infected groups were similar in terms of enteral nutrition volume (54±12 and 54±9mL/h; p=0.94) and caloric intake (19.4±4.9 and 19.6±5.2kcal/kg/d; p=0.81). The Cox proportional hazards model showed neurological indication of MV to be the only independent variable related to infection (p=0.001). Enteral nutrition volume, the type of acid suppressive therapy, and the use of prokinetic agents were not significantly correlated to infection. Enteral nutrition volume and caloric intake, gastrointestinal dysfunction and the type of acid suppressive therapy used were not associated to lower respiratory tract infection in patients on MV. Copyright © 2016 Elsevier España, S.L.U. y SEMICYUC. All rights reserved.

  12. Electron correlation effects on the d-d excitations in NiO

    NARCIS (Netherlands)

    de Graaf, C; Broer, R.; Nieuwpoort, WC

    1996-01-01

    The partly filled 3d shell in solid transition metal compounds is quite localized on the transition metal ion and gives rise to large electron correlation effects. With the recently developed CASSCF/CASPT2 approach electron correlation effects can be accounted for efficiently. The CASSCF step

  13. TRAUMATIC INTRACRANIAL HAEMORRHAGE: A CORRELATION WITH GLASGOW COMA SCALE, HAEMATOMA VOLUME AND PATIENT PROGNOSIS

    Directory of Open Access Journals (Sweden)

    Srinivasa Babu

    2016-05-01

    Full Text Available BACKGROUND AND PURPOSE To describe the role of Glasgow Coma Scale (GCS as an initial and simple tool of neurological assessment and also haematoma volume in selection of patient for surgery. MATERIALS AND METHODS After an initial GCS assessment, 50 patients with a history of head trauma were referred for a head CT which was done with a GE Bright Speed Elite 16 slice CT scanner. RESULTS 42 patients (84% were males and 8 (16% were females. The mean age was 33.54 years and the maximum numbers of patients affected belonged to the age group of 21 to 30 years. The most common mode of injury in this study was road traffic accident (RTA accounting for 86%. 42% of patients presented with a GCS of volume more than 20 mL and 30 mL respectively. Among intra-axial haemorrhages, cerebral contusions were the commonest type encountered with 34 out of 50 patients that is 68%. DAI was the other less common type of intra-axial haemorrhage accounting for 6%. Patients were selected for surgery based on the admission GCS and haematoma volume as determined using Petersen and Esperson formula on the CT images. Both GCS score and haematoma volume assessment were most crucial indicators for the surgical management of the patients in this study. Immediate surgery for patients with large haematomas was associated with positive outcome. CONCLUSIONS It was concluded that the initial GCS score played a major role in quick and reliable assessment of neurological status of the patient. The GCS score also correlated with the haematoma volume as seen on the CT. Both GCS score and haematoma volume assessment were most crucial indicators for the surgical management of the patients in this study.

  14. Relaxation of a Classical Spin Coupled to a Strongly Correlated Electron System

    Science.gov (United States)

    Sayad, Mohammad; Rausch, Roman; Potthoff, Michael

    2016-09-01

    A classical spin which is antiferromagnetically coupled to a system of strongly correlated conduction electrons is shown to exhibit unconventional real-time dynamics which cannot be described by Gilbert damping. Depending on the strength of the local Coulomb interaction U , the two main electronic dissipation channels, namely transport of excitations via correlated hopping and via excitations of correlation-induced magnetic moments, become active on largely different time scales. We demonstrate that correlations can lead to a strongly suppressed relaxation which so far has been observed in purely electronic systems only and which is governed here by proximity to the divergent magnetic time scale in the infinite-U limit.

  15. Bridging Single- and Multireference Domains for Electron Correlation: Spin-Extended Coupled Electron Pair Approximation.

    Science.gov (United States)

    Tsuchimochi, Takashi; Ten-No, Seiichiro

    2017-04-11

    We propose a size-consistent generalization of the recently developed spin-extended configuration interaction with singles and doubles (ECISD), where a CI wave function is explicitly spin-projected. The size-consistent effect is effectively incorporated by treating quadruples within the formulation of coupled electron pair approximation. As in coupled-cluster theory, quadruple excitations are approximated by a disconnected product of double excitations. Despite its conceptual similarity to the standard single-reference and multireference analogues, such a generalization requires careful derivation, as the spin-projected CI space is nonorthogonal and overcomplete. Although our methods generally yield better results than ECISD, size-consistency is only approximately retained because the action of a symmetry-projection operator is size-inconsistent. In this work, we focus on simple models where exclusion-principle-violating terms, which eliminate undesired contributions to the correlation effects, are either completely neglected or averaged. These models possess an orbital-invariant energy functional that is to be minimized by diagonalizing an energy-shifted effective Hamiltonian within the singles and doubles manifold. This allows for a straightforward generalization of the ECISD analytical gradients needed to determine molecular properties and geometric optimization. Given the multireference nature of the spin-projected Hartree-Fock method, the proposed approaches are expected to handle static correlation, unlike single-reference analogues. We critically assess the performance of our methods using dissociation curves of molecules, singlet-triplet splitting gaps, hyperfine coupling constants, and the chromium dimer. The size-consistency and size-extensivity of the methods are also discussed.

  16. High-energy photoemission spectroscopy for investigating bulk electronic structures of strongly correlated systems

    Energy Technology Data Exchange (ETDEWEB)

    Sekiyama, Akira, E-mail: sekiyama@mp.es.osaka-u.ac.jp [Division of Materials Physics, Graduate School of Engineering Science, Osaka University, Toyonaka 560-8531, Osaka (Japan); SPring-8/RIKEN, Sayo 679-5148, Hyogo (Japan)

    2016-04-15

    Progress of high-energy photoemission spectroscopy for investigating the bulk electronic structures of strongly correlated electron systems is reviewed. High-resolution soft X-ray photoemission has opened the door for revealing the bulk strongly correlated spectral functions overcoming the surface contributions. More bulk-sensitive hard X-ray photoemission spectroscopy (HAXPES) enables us to study the electronic structure with negligible surface contribution. The recent development of the polarization-dependent HAXPES is also described in this short review.

  17. Dihydroazulene Photochromism:Synthesis, Molecular Electronics and Hammett Correlations

    DEFF Research Database (Denmark)

    Broman, Søren Lindbæk

    This thesis describes the development of a versatile synthetic protocol for preparation of a large selection of dihydroazulenes (DHAs) with both electron withdrawing and donating groups. By UV-Vis and NMR spectroscopies and even in a single-molecule junction, their ability to undergo a light-indu...

  18. Correlating electronic and vibrational motions in charge transfer systems

    Energy Technology Data Exchange (ETDEWEB)

    Khalil, Munira [Univ. of Washington, Seattle, WA (United States)

    2014-06-27

    The goal of this research program was to measure coupled electronic and nuclear motions during photoinduced charge transfer processes in transition metal complexes by developing and using novel femtosecond spectroscopies. The scientific highlights and the resulting scientific publications from the DOE supported work are outlined in the technical report.

  19. Velocity Dispersion of Correlated Energy Spread Electron Beams in the Free Electron Laser

    CERN Document Server

    Campbell, L T

    2016-01-01

    The effects of a correlated linear energy/velocity chirp in the electron beam in the FEL, and how to compensate for its effects by using an appropriate taper (or reverse-taper) of the undulator magnetic field, is well known. The theory, as described thus far, ignores velocity dispersion from the chirp in the undulator, taking the limit of a `small' chirp. In the following, the physics of compensating for chirp in the beam is revisited, including the effects of velocity dispersion, or beam compression or decompression, in the undulator. It is found that the limit of negligible velocity dispersion in the undulator is different from that previously identified as the small chirp limit, and is more significant than previously considered. The velocity dispersion requires a taper which is non-linear to properly compensate for the effects of the detuning, and also results in a varying peak current (end thus a varying gain length) over the length of the undulator. The results may be especially significant for plasma d...

  20. Electron-phonon interaction dressed by electronic correlations near charge ordering. Possible implications for cobaltates

    Energy Technology Data Exchange (ETDEWEB)

    Foussats, A [Facultad de Ciencias Exactas, Ingenieria y Agrimensura and Instituto de Fisica Rosario (UNR-CONICET), Avenida Pellegrini 250-2000 Rosario (Argentina); Greco, A [Facultad de Ciencias Exactas, Ingenieria y Agrimensura and Instituto de Fisica Rosario (UNR-CONICET), Avenida Pellegrini 250-2000 Rosario (Argentina); Bejas, M [Facultad de Ciencias Exactas, Ingenieria y Agrimensura and Instituto de Fisica Rosario (UNR-CONICET), Avenida Pellegrini 250-2000 Rosario (Argentina); Muramatsu, A [Institut fuer Theoretische Physik III, Universitaet Stuttgart, Pfaffenwaldring 57, D-70550 Stuttgart (Germany)

    2006-12-20

    We consider possible routes to superconductivity on the basis of the t-J-V model plus phonons on the triangular lattice. We studied the stability conditions for the homogeneous Fermi liquid (HFL) phase against different broken symmetry phases. Besides the {radical}3 x{radical}3 CDW phase, triggered by the nearest-neighbour Coulomb interaction V, we have found that the HFL is unstable, at very low doping, against a bond-ordered phase due to J. We also discuss the occurrence of phase separation at low doping and V. The interplay between the electron-phonon interaction and correlations near the {radical}3 x{radical}3 CDW leads to superconductivity in the unconventional next-nearest-neighbour f-wave (NNN-f) channel with a dome shape for T{sub c} around x{approx}0.35, and with values of a few kelvin. Near the bond-ordered phase at low doping we found tendencies to superconductivity with d-wave symmetry for finite J and x<0.15. Possible implications for cobaltates are discussed.

  1. VOLUME STUDY WITH HIGH DENSITY OF PARTICLES BASED ON CONTOUR AND CORRELATION IMAGE ANALYSIS

    Directory of Open Access Journals (Sweden)

    Tatyana Yu. Nikolaeva

    2014-11-01

    Full Text Available The subject of study is the techniques of particle statistics evaluation, in particular, processing methods of particle images obtained by coherent illumination. This paper considers the problem of recognition and statistical accounting for individual images of small scattering particles in an arbitrary section of the volume in case of high concentrations. For automatic recognition of focused particles images, a special algorithm for statistical analysis based on contouring and thresholding was used. By means of the mathematical formalism of the scalar diffraction theory, coherent images of the particles formed by the optical system with high numerical aperture were simulated. Numerical testing of the method proposed for the cases of different concentrations and distributions of particles in the volume was performed. As a result, distributions of density and mass fraction of the particles were obtained, and the efficiency of the method in case of different concentrations of particles was evaluated. At high concentrations, the effect of coherent superposition of the particles from the adjacent planes strengthens, which makes it difficult to recognize images of particles using the algorithm considered in the paper. In this case, we propose to supplement the method with calculating the cross-correlation function of particle images from adjacent segments of the volume, and evaluating the ratio between the height of the correlation peak and the height of the function pedestal in the case of different distribution characters. The method of statistical accounting of particles considered in this paper is of practical importance in the study of volume with particles of different nature, for example, in problems of biology and oceanography. Effective work in the regime of high concentrations expands the limits of applicability of these methods for practically important cases and helps to optimize determination time of the distribution character and

  2. (3)He MRI in healthy volunteers: preliminary correlation with smoking history and lung volumes.

    Science.gov (United States)

    Guenther, D; Eberle, B; Hast, J; Lill, J; Markstaller, K; Puderbach, M; Schreiber, W G; Hanisch, G; Heussel, C P; Surkau, R; Grossmann, T; Weiler, N; Thelen, M; Kauczor, H U

    2000-06-01

    MRI with hyperpolarized helium-3 ((3)He) provides high-resolution imaging of ventilated airspaces. The first aim of this (3)He-study was to compare observations of localized signal defects in healthy smokers and non-smokers. A second aim was to describe relationships between parameters of lung function, volume of inspired (3)He and signal-to-noise ratio. With Ethics Committee approval and informed consent, 12 healthy volunteers (seven smokers and five non-smokers) were studied. Imaging was performed in a 1.5 T scanner using a two-dimensional FLASH sequence at 30V transmitter amplitude (TR/TE/alpha = 11 ms/4.2 ms/microprocessor-controlled delivery device and imaged during single breath-holds. Images were evaluated visually, and scored using a prospectively defined 'defect-index'. Signal-to-noise ratio of the images were correlated with localization, (3)He volumes and static lung volumes. Due to poor image quality studies of two smokers were not eligible for the evaluation. Smokers differed from non-smokers in total number and size of defects: the 'defect-index' of smokers ranged between 0.8 and 6.0 (median = 1.1), that of non-smokers between 0.1 and 0.8 (median = 0.4). Intraindividually, an anteroposterior gradient of signal-to-noise ratio was apparent. Signal-to-noise ratio correlated with the estimated amount of hyperpolarization administered (r = 0. 77), but not with static lung volumes. We conclude that (3)He MRI is a sensitive measure to detect regional abnormalities in the distribution of ventilation in clinically healthy persons with normal pulmonary function tests.

  3. Intracranial pressure pulse waveform correlates with aqueductal cerebrospinal fluid stroke volume.

    Science.gov (United States)

    Hamilton, Robert; Baldwin, Kevin; Fuller, Jennifer; Vespa, Paul; Hu, Xiao; Bergsneider, Marvin

    2012-11-01

    This study identifies a novel relationship between cerebrospinal fluid (CSF) stroke volume through the cerebral aqueduct and the characteristic peaks of the intracranial pulse (ICP) waveform. ICP waveform analysis has become much more advanced in recent years; however, clinical practice remains restricted to mean ICP, mainly due to the lack of physiological understanding of the ICP waveform. Therefore, the present study set out to shed some light on the physiological meaning of ICP morphological metrics derived by the morphological clustering and analysis of continuous intracranial pulse (MOCAIP) algorithm by investigating their relationships with a well defined physiological variable, i.e., the stroke volume of CSF through the cerebral aqueduct. Seven patients received both overnight ICP monitoring along with a phase-contrast MRI (PC-MRI) of the cerebral aqueduct to quantify aqueductal stroke volume (ASV). Waveform morphological analysis of the ICP signal was performed by the MOCAIP algorithm. Following extraction of morphological metrics from the ICP signal, nine temporal ICP metrics and two amplitude-based metrics were compared with the ASV via Spearman's rank correlation. Of the nine temporal metrics correlated with the ASV, only the width of the P2 region (ICP-Wi2) reached significance. Furthermore, both ICP pulse pressure amplitude and mean ICP did not reach significance. In this study, we showed the width of the second peak (ICP-Wi2) of an ICP pulse wave is positively related to the volume of CSF movement through the cerebral aqueduct. This finding is an initial step in bridging the gap between ICP waveform morphology research and clinical practice.

  4. Strongly correlated electron materials. I. Theory of the quasiparticle structure

    Energy Technology Data Exchange (ETDEWEB)

    Lopez-Aguilar, F.; Costa-Quintana, J.; Puig-Puig, L. (Departamento de Fisica, Grupo de Electromagnetismo, Universidad Autonoma de Barcelona, Bellaterra, E-08193 Barcelona (Spain))

    1993-07-01

    In this paper we give a method for analyzing the renormalized electronic structure of the Hubbard systems. The first step is the determination of effective interactions from the random-phase approximation (RPA) and from an extended RPA (ERPA) that introduces vertex effects within the bubble polarization. The second step is the determination of the density of states deduced from the spectral functions. Its analysis leads us to conclude that these systems can exhibit three types of resonances in their electronic structures: the lower-, middle-, and upper-energy resonances. Furthermore, we analyze the conditions for which there is only one type of resonance and the causes that lead to the disappearance of the heavy-fermion state. We finally introduce the RPA and ERPA effective interactions within the strong-coupling theory and we give the conditions for obtaining coupling and superconductivity.

  5. Dihydroazulene Photochromism:Synthesis, Molecular Electronics and Hammett Correlations

    DEFF Research Database (Denmark)

    Broman, Søren Lindbæk

    This thesis describes the development of a versatile synthetic protocol for preparation of a large selection of dihydroazulenes (DHAs) with both electron withdrawing and donating groups. By UV-Vis and NMR spectroscopies and even in a single-molecule junction, their ability to undergo a light...... will be discussed in detail. The second chapter describes the design and synthesis of DHA/VHFs intended for use in molecular electronics and their solution and single-molecule junction switching properties. By the expansion of the recently reported procedure for functionalization of this system by Suzuki cross...... of back-reaction was increased with close to a factor of 2 which is only the statistical improvement of having two possible sites for back-reaction as supposed to just one. The fifth chapter describes, in short, my contributions to an additional seven papers published. Figure 1. Structure of proposed...

  6. Rotation Invariant Pattern Recognition with a Volume Holographic Wavelet Correlation Processor

    Institute of Scientific and Technical Information of China (English)

    Wenzhao TAN(檀文钊); Qingzeng XUE(薛庆增); Yingbai YAN(严瑛白); Guofan JIN(金国藩)

    2003-01-01

    A volume holographic wavelet correlation processor for performing rotation invariant pattern recognition is suggested. It uses wavelet transform to get the digital edge extraction of the original object. Simultaneously a single circular harmonic component is used as the matched filter to get good rotation invariance. The new filter used in this method is called Wavelet Circular Harmonic Component Filter (WCHCF). Simulation results validate the theory and the experiment to recognize human faces with any rotation angle shows the utility of the newly proposed method.

  7. Electron correlation effects in the presence of non-symmetry dictated nodes

    Indian Academy of Sciences (India)

    P Singha Deo

    2002-02-01

    We numerically study the effect of non-symmetry dictated nodes (NSDN) on electron correlation effects for spinless electrons. We find that repulsive interaction between electrons can enhance the overlap between nearest neighbors in the tight binding Hamiltonian, in the presence of NSDN. Normally, in the absence of NSDN, attractive interaction between electrons give such an effect and repulsive interaction gives the opposite effect.

  8. Influence of lattice vibrations on the field driven electronic transport in chains with correlated disorder

    Science.gov (United States)

    da Silva, L. D.; Sales, M. O.; Ranciaro Neto, A.; Lyra, M. L.; de Moura, F. A. B. F.

    2016-12-01

    We investigate electronic transport in a one-dimensional model with four different types of atoms and long-ranged correlated disorder. The latter was attained by choosing an adequate distribution of on-site energies. The wave-packet dynamics is followed by taking into account effects due to a static electric field and electron-phonon coupling. In the absence of electron-phonon coupling, the competition between correlated disorder and the static electric field promotes the occurrence of wave-packet oscillations in the regime of strong correlations. When the electron-lattice coupling is switched on, phonon scattering degrades the Bloch oscillations. For weak electron-phonon couplings, a coherent oscillatory-like dynamics of the wave-packet centroid persists for short periods of time. For strong couplings the wave-packet acquires a diffusive-like displacement and spreading. A slower sub-diffusive spreading takes place in the regime of weak correlations.

  9. Long memory of abnormal investor attention and the cross-correlations between abnormal investor attention and trading volume, volatility respectively

    Science.gov (United States)

    Fan, Xiaoqian; Yuan, Ying; Zhuang, Xintian; Jin, Xiu

    2017-03-01

    Taking Baidu Index as a proxy for abnormal investor attention (AIA), the long memory property in the AIA of Shanghai Stock Exchange (SSE) 50 Index component stocks was empirically investigated using detrended fluctuation analysis (DFA) method. The results show that abnormal investor attention is power-law correlated with Hurst exponents between 0.64 and 0.98. Furthermore, the cross-correlations between abnormal investor attention and trading volume, volatility respectively are studied using detrended cross-correlation analysis (DCCA) and the DCCA cross-correlation coefficient (ρDCCA). The results suggest that there are positive correlations between AIA and trading volume, volatility respectively. In addition, the correlations for trading volume are in general higher than the ones for volatility. By carrying on rescaled range analysis (R/S) and rolling windows analysis, we find that the results mentioned above are effective and significant.

  10. Dynamical Mean-Field Theory of Electronic Correlations in Models and Materials

    Science.gov (United States)

    Vollhardt, Dieter

    2010-11-01

    The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic correlations can have a very strong influence on the properties of materials. For example, they may turn a metal into an insulator (Mott-Hubbard metal-insulator transition). In these lecture notes I (i) introduce basic notions of the physics of correlated electronic systems, (ii) discuss the construction of mean-field theories by taking the limit of high lattice dimensions, (iii) explain the simplifications of the many-body perturbation theory in this limit which provide the basis for the formulation of a comprehensive mean-field theory for correlated fermions, the dynamical mean-field theory (DMFT), (v) derive the DMFT self-consistency equations, and (vi) apply the DMFT to investigate electronic correlations in models and materials.

  11. Role of protein fluctuation correlations in electron transfer in photosynthetic complexes.

    Science.gov (United States)

    Nesterov, Alexander I; Berman, Gennady P

    2015-04-01

    We consider the dependence of the electron transfer in photosynthetic complexes on correlation properties of random fluctuations of the protein environment. The electron subsystem is modeled by a finite network of connected electron (exciton) sites. The fluctuations of the protein environment are modeled by random telegraph processes, which act either collectively (correlated) or independently (uncorrelated) on the electron sites. We derived an exact closed system of first-order linear differential equations with constant coefficients, for the average density matrix elements and for their first moments. Under some conditions, we obtained analytic expressions for the electron transfer rates and found the range of parameters for their applicability by comparing with the exact numerical simulations. We also compared the correlated and uncorrelated regimes and demonstrated numerically that the uncorrelated fluctuations of the protein environment can, under some conditions, either increase or decrease the electron transfer rates.

  12. The Role of Protein Fluctuation Correlations in Electron Transfer in Photosynthetic Complexes

    CERN Document Server

    Nesterov, Alexander I

    2014-01-01

    We consider the dependence of the electron transfer in photosynthetic complexes on correlation properties of random fluctuations of the protein environment. The electron subsystem is modeled by a finite network of connected electron (exciton) sites. The fluctuations of the protein environment are modeled by random telegraph processes, which act either collectively (correlated) or independently (uncorrelated) on the electron sites. We derived an exact closed system of first-order linear differential equations with constant coefficients, for the average density matrix elements and for their first moments. Under some conditions, we obtain analytic expressions for the electron transfer rates. We compare the correlated and uncorrelated regimes, and demonstrated numerically that the uncorrelated fluctuations of the protein environment can, under some conditions, either increase or decrease the electron transfer rates.

  13. Strongly correlated f-electron systems: A PES study

    Energy Technology Data Exchange (ETDEWEB)

    Arko, A.J.; Joyce, J.J.; Sarrao, J.; Thompson, J.D.; Morales, L. [Los Alamos National Lab., NM (United States); Fisk, Z. [Florida State Univ., Tallahassee, FL (United States); Henkie, Z.; Cichorek, T. [Trzebiatowski Inst., Wroclaw (Poland)

    1998-12-31

    The term heavy fermions refers to materials (thus far only compounds with elements having an unfilled 4f or 5f shells) whose large specific heat {gamma}-values suggest that the conduction electrons at low temperatures have a very heavy effective mass. Magnetic susceptibility measurements, {chi}, generally yield a Curie-Weiss behavior at high temperatures with a well developed moment, which would be consistent with localized behavior of the f-electrons. Thus, the f-electrons appear to behave as non-interacting single impurities at elevated temperature. Below a characteristic Kondo temperature, T{sub K}, the susceptibility levels off or even decreases. This is interpreted as a compensation of the f-moment by the ligand conduction electrons that are believed to align anti-parallel to form a singlet state and has led to the widespread use of the Anderson Impurity Hamiltonian and the Single Impurity Model (SIM). Weak hybridization with these conduction electrons yields a narrow, highly temperature dependent, DOS at the Fermi energy, often referred to as the Kondo resonance (KR). At still lower temperatures it is generally agreed that in stoichiometric compounds a lattice of these singlet states finally results in extremely narrow bands at the Fermi energy, whose bandwidth is of the order k{sub B}T{sub K}. Clearly coherent bands cannot form above T{sub K} owing to the narrow width. A model for periodic Kondo systems will inevitably have to include the lattice. Preliminary PAM calculations indicate that this inclusion yields results differing qualitatively, rather than just quantitatively, from the SIM predictions. The photoemission data on single crystal heavy fermions are consistent with the following PAM predictions: (1) the temperature dependence of the KR is much slower than expected from the SIM; indeed, it is primarily7 due to broadening and Fermi function truncation; (2) the spectral weight of the KR relative to the localized 4f feature (not discussed here) is

  14. Correlation between energy deposition and molecular damage from Auger electrons: A case study of ultra-low energy (5–18 eV) electron interactions with DNA

    Energy Technology Data Exchange (ETDEWEB)

    Rezaee, Mohammad, E-mail: Mohammad.Rezaee@USherbrooke.ca; Hunting, Darel J.; Sanche, Léon [Groupe en Sciences des Radiations, Département de Médecine Nucléaire et Radiobiologie, Faculté de Médecine et des Sciences de la Santé, Université de Sherbrooke, Sherbrooke, Québec J1H 5N4 (Canada)

    2014-07-15

    Purpose: The present study introduces a new method to establish a direct correlation between biologically related physical parameters (i.e., stopping and damaging cross sections, respectively) for an Auger-electron emitting radionuclide decaying within a target molecule (e.g., DNA), so as to evaluate the efficacy of the radionuclide at the molecular level. These parameters can be applied to the dosimetry of Auger electrons and the quantification of their biological effects, which are the main criteria to assess the therapeutic efficacy of Auger-electron emitting radionuclides. Methods: Absorbed dose and stopping cross section for the Auger electrons of 5–18 eV emitted by{sup 125}I within DNA were determined by developing a nanodosimetric model. The molecular damages induced by these Auger electrons were investigated by measuring damaging cross section, including that for the formation of DNA single- and double-strand breaks. Nanoscale films of pure plasmid DNA were prepared via the freeze-drying technique and subsequently irradiated with low-energy electrons at various fluences. The damaging cross sections were determined by employing a molecular survival model to the measured exposure–response curves for induction of DNA strand breaks. Results: For a single decay of{sup 125}I within DNA, the Auger electrons of 5–18 eV deposit the energies of 12.1 and 9.1 eV within a 4.2-nm{sup 3} volume of a hydrated or dry DNA, which results in the absorbed doses of 270 and 210 kGy, respectively. DNA bases have a major contribution to the deposited energies. Ten-electronvolt and high linear energy transfer 100-eV electrons have a similar cross section for the formation of DNA double-strand break, while 100-eV electrons are twice as efficient as 10 eV in the induction of single-strand break. Conclusions: Ultra-low-energy electrons (<18 eV) substantially contribute to the absorbed dose and to the molecular damage from Auger-electron emitting radionuclides; hence, they should

  15. Serotonergic, Brain Volume and Attentional Correlates of Trait Anxiety in Primates

    Science.gov (United States)

    Mikheenko, Yevheniia; Shiba, Yoshiro; Sawiak, Stephen; Braesicke, Katrin; Cockcroft, Gemma; Clarke, Hannah; Roberts, Angela C

    2015-01-01

    Trait anxiety is a risk factor for the development and maintenance of affective disorders, and insights into the underlying brain mechanisms are vital for improving treatment and prevention strategies. Translational studies in non-human primates, where targeted neurochemical and genetic manipulations can be made, are critical in view of their close neuroanatomical similarity to humans in brain regions implicated in trait anxiety. Thus, we characterised the serotonergic and regional brain volume correlates of trait-like anxiety in the marmoset monkey. Low- and high-anxious animals were identified by behavioral responses to a human intruder (HI) that are known to be sensitive to anxiolytic drug treatment. Extracellular serotonin levels within the amygdala were measured with in vivo microdialysis, at baseline and in response to challenge with the selective serotonin reuptake inhibitor, citalopram. Regional brain volume was assessed by structural magnetic resonance imaging. Anxious individuals showed persistent, long-term fearful responses to both a HI and a model snake, alongside sustained attention (vigilance) to novel cues in a context associated with unpredictable threat. Neurally, high-anxious marmosets showed reduced amygdala serotonin levels, and smaller volumes in a closely connected prefrontal region, the dorsal anterior cingulate cortex. These findings highlight behavioral and neural similarities between trait-like anxiety in marmosets and humans, and set the stage for further investigation of the processes contributing to vulnerability and resilience to affective disorders. PMID:25586542

  16. Evidence for weak electronic correlations in Fe-pnictides

    Energy Technology Data Exchange (ETDEWEB)

    Yang, W.L.

    2010-04-29

    Using x-ray absorption and resonant inelastic x-ray scattering, charge dynamics at and near the Fe L edges is investigated in Fe pnictide materials, and contrasted to that measured in other Fe compounds. It is shown that the XAS and RIXS spectra for 122 and 1111 Fe pnictides are each qualitatively similar to Fe metal. Cluster diagonalization, multiplet, and density-functional calculations show that Coulomb correlations are much smaller than in the cuprates, highlighting the role of Fe metallicity and strong covalency in these materials. Best agreement with experiment is obtained using Hubbard parameters U {approx}< 2eV and J {approx} 0.8eV.

  17. Evidence for weak electronic correlations in Fe-Pnictides

    Energy Technology Data Exchange (ETDEWEB)

    Yang, W. L.; Sorini, A. P.; Chen, C-C.; Moritz, B.; Lee, W.-S.; Vernay, F.; Olalde-Velasco, P.; Denlinger, J. D.; Delley, B.; Chu, J.-H.; Analytis, J.G.; Fisher, I. R.; Ren, Z. A.; Yang, J.; Lu, W.; Zhao, Z. X.; van den Brink, J.; Hussain, Z.; Shen, Z.-X.; Devereaux, T. P.

    2009-06-11

    Using x-ray absorption and resonant inelastic x-ray scattering, charge dynamics at and near the Fe L edges is investigated in Fe pnictide materials, and contrasted tothat measured in other Fe compounds. It is shown that the XAS and RIXS spectra for 122 and 1111 Fe pnictides are each qualitatively similar to Fe metal. Cluster diagonalization, multiplet, and density-functional calculations show that Coulomb correlations are much smaller than in the cuprates, highlighting the role of Fe metallicity and strong covalency in these materials. Best agreement with experiment is obtained using Hubbard parameters U<~;; 2eV and J ~;; 0.8eV.

  18. Dyslexia and voxel-based morphometry: correlations between five behavioural measures of dyslexia and gray and white matter volumes.

    Science.gov (United States)

    Tamboer, Peter; Scholte, H Steven; Vorst, Harrie C M

    2015-10-01

    In voxel-based morphometry studies of dyslexia, the relation between causal theories of dyslexia and gray matter (GM) and white matter (WM) volume alterations is still under debate. Some alterations are consistently reported, but others failed to reach significance. We investigated GM alterations in a large sample of Dutch students (37 dyslexics and 57 non-dyslexics) with two analyses: group differences in local GM and total GM and WM volume and correlations between GM and WM volumes and five behavioural measures. We found no significant group differences after corrections for multiple comparisons although total WM volume was lower in the group of dyslexics when age was partialled out. We presented an overview of uncorrected clusters of voxels (p  200) with reduced or increased GM volume. We found four significant correlations between factors of dyslexia representing various behavioural measures and the clusters found in the first analysis. In the whole sample, a factor related to performances in spelling correlated negatively with GM volume in the left posterior cerebellum. Within the group of dyslexics, a factor related to performances in Dutch-English rhyme words correlated positively with GM volume in the left and right caudate nucleus and negatively with increased total WM volume. Most of our findings were in accordance with previous reports. A relatively new finding was the involvement of the caudate nucleus. We confirmed the multiple cognitive nature of dyslexia and suggested that experience greatly influences anatomical alterations depending on various subtypes of dyslexia, especially in a student sample.

  19. Gas Breakthrough Pressure (GBP through Claystones: Correlation with FIB/SEM Imaging of the Pore Volume

    Directory of Open Access Journals (Sweden)

    Song Yang

    2016-07-01

    Full Text Available This contribution uses six claystone samples imaged by FIB/SEM (Focused Ion Beam/Scanning Electron Microscopy, within micrometric volumes located in the clay matrix; their 3D connected pore network is identified down to 17-22 nm pore size. All samples are gently dried to minimize damage, and several are impregnated with Poly(Methyl MethAcrylate (PMMA resin to avoid further damage during FIB/SEM observations. Three pore volumes out of six are connected between two parallel end surfaces through crack-like pores; two are not connected between any two parallel end surfaces; only one sample has a connected pore network distinct from cracks. By assuming varied pathways for gas to migrate by capillarity through the connected pore volumes (either by taking the shortest path, or through the largest path, or through the most frequent pore size, or by simulating the ingress of a non wetting fluid, we determine the Gas Breakthrough Pressure (GBP through the initially fully liquid saturated claystone, from these micrometric volumes. The scale change (from the micrometric to the macroscopic scale is assumed possible without changing the GBP value, and clay/water interactions are not accounted for. By comparison with GBP values measured in the laboratory on centimetric-sized claystone samples, it is concluded that breakthrough occurs most probably by capillary digitation; micro-cracks are the most probable pathways for gas, so that gas does not progress in a homogeneous manner through the claystone, as standard macroscopic finite element models would represent it. For intact claystone, predictions based on the capillary ingress of a non wetting fluid provide a GBP value ranging between 7-14 MPa.

  20. Electron correlation effects beyond the random phase approximation

    Science.gov (United States)

    Fan, J. D.; Malozovsky, Y. M.

    2016-04-01

    The methods that have been used to deal with a many-particle system can be basically sorted into three types: Hamiltonian, field theory and phenomenological method. The first two methods are more popular. Traditionally, the Hamiltonian method has been widely adopted in the conventional electronic theory for metals, alloys and semiconductors. Basically, the mean-field approximation (MFA) that has been working well for a weakly coupled system like a metal is employed to simplify a Hamiltonian corresponding to a particular electron system. However, for a strongly coupled many-particle system like a cuprate superconductor MFA should in principle not apply. Therefore, the field theory on the basis of Green’s function and the Feynman diagrams must be invoked. In this method, one is however more familiar with the random phase approximation (RPA) that gives rise to the same results as MFA because of being short of the information for higher-order terms of interaction. For a strongly coupled electron system, it is obvious that one has to deal with higher-order terms of a pair interaction to get a correct solution. Any ignorance of the higher-order terms implies that the more sophisticated information contained in those terms is discarded. However, to date one has not reached a consensus on how to deal with the higher-order terms beyond RPA. We preset here a method that is termed the diagrammatic iteration approach (DIA) and able to derive higher-order terms of the interaction from the information of lower-order ones on the basis of Feynman diagram, with which one is able to go beyond RPA step by step. It is in principle possible that all of higher-order terms can be obtained, and then sorted to groups of diagrams. It turns out that each of the groups can be replaced by an equivalent one, forming a diagrammatic Dyson-equation-like relation. The diagrammatic solution is eventually “translated” to a four-dimensional integral equation. The method can be applied to a

  1. Neutron Scattering Investigations of Correlated Electron Systems and Neutron Instrumentation

    DEFF Research Database (Denmark)

    Holm, Sonja Lindahl

    are a unique probe for studying the atomic and molecular structure and dynamics of materials. Even though neutrons are very expensive to produce, the advantages neutrons provide overshadow the price. As neutrons interact weakly with materials compared to many other probes, e.g. electrons or photons......, it is possible to make a neutron scattering experiment through sample environment equipment like cryostats or pressure cells. Another advantage of neutron experiments is that the wavelength and energy of the neutron match the inter-atomic distances and basic excitations of solid materials. The scattering cross...... is not taken into account in previous reports on the field effect of magnetic scattering, since usually only L 0 is probed. A paper draft submitted for publication describing the results of elastic and inelastic neutron scattering experiments performed on the oxygen-doped La2CuO4+y HTSC is appended (Tc 40 K...

  2. Neutron Scattering Investigations of Correlated Electron Systems and Neutron Instrumentation

    DEFF Research Database (Denmark)

    Holm, Sonja Lindahl

    are a unique probe for studying the atomic and molecular structure and dynamics of materials. Even though neutrons are very expensive to produce, the advantages neutrons provide overshadow the price. As neutrons interact weakly with materials compared to many other probes, e.g. electrons or photons......, it is possible to make a neutron scattering experiment through sample environment equipment like cryostats or pressure cells. Another advantage of neutron experiments is that the wavelength and energy of the neutron match the inter-atomic distances and basic excitations of solid materials. The scattering cross...... magnetism. This is in contrast to what is observed as the critical temperature is slightly lower for this system compared to other co-doped systems, suggesting that the magnetic and superconducting phases co-exist. A published manuscript describes the study of magnetic and superconducting properties of Ba...

  3. Strongly correlated flat-band systems: The route from Heisenberg spins to Hubbard electrons

    Science.gov (United States)

    Derzhko, Oleg; Richter, Johannes; Maksymenko, Mykola

    2015-05-01

    On a large class of lattices (such as the sawtooth chain, the kagome and the pyrochlore lattices), the quantum Heisenberg and the repulsive Hubbard models may host a completely dispersionless (flat) energy band in the single-particle spectrum. The flat-band states can be viewed as completely localized within a finite volume (trap) of the lattice and allow for construction of many-particle states, roughly speaking, by occupying the traps with particles. If the flat-band happens to be the lowest-energy one, the manifold of such many-body states will often determine the ground-state and low-temperature physics of the models at hand even in the presence of strong interactions. The localized nature of these many-body states makes possible the mapping of this subset of eigenstates onto a corresponding classical hard-core system. As a result, the ground-state and low-temperature properties of the strongly correlated flat-band systems can be analyzed in detail using concepts and tools of classical statistical mechanics (e.g., classical lattice-gas approach or percolation approach), in contrast to more challenging quantum many-body techniques usually necessary to examine strongly correlated quantum systems. In this review, we recapitulate the basic features of the flat-band spin systems and briefly summarize earlier studies in the field. The main emphasis is made on recent developments which include results for both spin and electron flat-band models. In particular, for flat-band spin systems, we highlight field-driven phase transitions for frustrated quantum Heisenberg antiferromagnets at low temperatures, chiral flat-band states, as well as the effect of a slight dispersion of a previously strictly flat-band due to nonideal lattice geometry. For electronic systems, we discuss the universal low-temperature behavior of several flat-band Hubbard models, the emergence of ground-state ferromagnetism in the square-lattice Tasaki-Hubbard model and the related Pauli-correlated

  4. Excitation of surface and volume plasmons in metal nanocluster by fast electrons

    CERN Document Server

    Gildenburg, V B; Pavlichenko, I A

    2015-01-01

    Surface and volume plasmons excited in a metal cluster by moving electron and corresponding inelastic scattering spectra are studied based on the hydrodynamic approach. Along with the bulk losses traditionally taken into account, the surface and radiative ones are also considered as the physical mechanisms responsible for the plasmon damping. The second and third mechanisms are found to be essential for the surface plasmons and depend very differently on the multipole mode order. The differential equations are obtained which describe the temporal evolution of every particular mode as that one of a linear oscillator excited by the given external force, and the electron energy loss spectra are calculated. The changes in spectrum shape with the impact parameter and with the electron passage time are analyzed and found to be in good enough agreement with the data of scanning transmission electron microscopy (STEM) experiments. It is shown that, in the general case, a pronounced contribution to the formation of th...

  5. Cardiothoracic ratio on chest radiograph in pediatric heart disease: How does it correlate with heart volumes at magnetic resonance imaging?

    Energy Technology Data Exchange (ETDEWEB)

    Grotenhuis, Heynric B. [The University of Toronto, Division of Cardiology, Department of Paediatrics, The Labatt Family Heart Centre, The Hospital for Sick Children, Toronto (Canada); Zhou, Cheng; Isaac, Kathryn V. [The University of Toronto, Department of Diagnostic Imaging, The Hospital for Sick Children, Toronto (Canada); Tomlinson, George [University of Toronto, Department of Medicine, Toronto General Hospital and Mt. Sinai Hospital, Toronto (Canada); Seed, Mike; Grosse-Wortmann, Lars; Yoo, Shi-Joon [The University of Toronto, Division of Cardiology, Department of Paediatrics, The Labatt Family Heart Centre, The Hospital for Sick Children, Toronto (Canada); The University of Toronto, Department of Diagnostic Imaging, The Hospital for Sick Children, Toronto (Canada)

    2015-10-15

    The cardiothoracic ratio by chest radiograph is widely used as a marker of cardiac size. The purpose of this study is to correlate cardiothoracic ratio and cardiac volumes as measured by cardiovascular magnetic resonance (MR) in common structural and myopathic heart disease with increased cardiac size due to volume overload or hypertrophy. A retrospective single center study was performed in all patients between 2007 and 2013 with repaired tetralogy of Fallot (TOF), aortic regurgitation, isolated left-to-right shunt and hypertrophic cardiomyopathy (HCM) who underwent cardiovascular MR and chest radiograph within 6 months of each other. Cardiothoracic ratios by chest radiograph (frontal and lateral) were compared to cardiac volumes (indexed for body surface area) by cardiovascular MR. One hundred twenty-seven patients (mean age: 11.2 ± 5.5 years) were included in this study (76 with TOF, 23 with isolated left-to-right shunt, 16 with aortic regurgitation and 12 with HCM). Frontal cardiothoracic ratio of all groups correlated with indexed right ventricular (RV) end-diastolic volume (EDVI) (r = 0.40, P < 0.01) and indexed total heart volume (THVI) (r = 0.27, P < 0.01). In TOF patients, frontal cardiothoracic ratio correlated with RVEDVI (r = 0.34, P < 0.01; coefficient of variation = 27.6%), indexed RV end-systolic volume (ESVI) (r = 0.44, P < 0.01; coefficient of variation = 33.3%) and THVI (r = 0.35, P < 0.01; coefficient of variation = 19.6%), although RV volumes and THVI showed widespread variation given the high coefficients of variation. In patients with aortic regurgitation, frontal cardiothoracic ratio correlated with left ventricular (LV) EDVI (r = 0.50, P = 0.047), but not with THVI and aortic regurgitant fraction, and widespread variation for LV EDVI (coefficient of variation = 19.2%), LV ESVI (coefficient of variation = 32.5%) and THVI (coefficient of variation = 13.6%) was also observed. Frontal cardiothoracic ratio was not correlated with cardiac volumes

  6. Holographic description of strongly correlated electrons in external magnetic fields

    CERN Document Server

    Gubankova, E; Cubrovic, M; Schalm, K; Schijven, P; Zaanen, J

    2013-01-01

    We study the Fermi level structure of (2+1)-dimensional strongly interacting electron systems in external magnetic field using the AdS/CFT correspondence. The gravity dual of a finite density fermion system is a Dirac field in the background of the dyonic AdS-Reissner-Nordstrom black hole. In the probe limit the magnetic system can be reduced to the non-magnetic one, with Landau-quantized momenta and rescaled thermodynamical variables. We find that at strong enough magnetic fields, the Fermi surface vanishes and the quasiparticle is lost either through a crossover to conformal regime or through a phase transition to an unstable Fermi surface. In the latter case, the vanishing Fermi velocity at the critical magnetic field triggers the non-Fermi liquid regime with unstable quasiparticles and a change in transport properties of the system. We associate it with a metal-"strange metal" phase transition. We compute the DC Hall and longitudinal conductivities using the gravity-dressed fermion propagators. As expecte...

  7. Evolution of electronic correlations across the rutile, perovskite, and Ruddelsden-Popper iridates with octahedral connectivity

    Science.gov (United States)

    Kawasaki, Jason K.; Uchida, Masaki; Paik, Hanjong; Schlom, Darrell G.; Shen, Kyle M.

    2016-09-01

    The confluence of electron correlations and spin-orbit interactions is critical to realizing quantum phases in 5 d transition metal oxides. Here, we investigate how the strength of the effective electron correlations evolve across a series of d5 iridates comprised of IrO6 octahedra, ranging from the layered correlated insulator Sr2IrO4 , to the three-dimensional perovskite semimetal SrIrO3, to metallic rutile IrO2 in which the octahedra are arranged in a mixed edge and corner sharing network. Through a combination of reactive oxide molecular-beam epitaxy, in situ angle-resolved photoemission spectroscopy, core level photoemission, and density functional theory, we show how the effective electron correlations weaken as a function of increasing connectivity of the IrO6 network and p -d hybridization. Our results demonstrate how structure and connectivity can be used to control the strength of correlations in the iridates.

  8. Intrasubject correlation between static scan and distribution volume images for [{sup 11}C]flumazenil PET

    Energy Technology Data Exchange (ETDEWEB)

    Mishina, Masahiro [Nippon Medical School, Tokyo (Japan); Senda, Michio; Kimura, Yuichi [and others

    2000-06-01

    Accumulation of [{sup 11}C]flumazenil (FMZ) reflects central nervous system benzodiazepine receptor (BZR). We searched for the optimal time for a static PET scan with FMZ as semi-quantitative imaging of BZR distribution. In 10 normal subjects, a dynamic series of decay-corrected PET scans was performed for 60 minutes, and the arterial blood was sampled during the scan to measure radioactivity and labeled metabolites. We generated 13 kinds of ''static scan'' images from the dynamic scan in each subject, and analyzed the pixel correlation for these images versus distribution volume (DV) images. We also analyzed the time for the [{sup 11}C]FMZ in plasma and tissue to reach the equilibrium. The intra-subject pixel correlation demonstrated that the static scan'' images for the period centering around 30 minutes post-injection had the strongest linear correlation with the DV image. The ratio of radioactivity in the cortex to that in the plasma reached a peak at 40 minutes after injection. Considering the physical decay and patient burden, we conclude that the decay corrected static scan for [{sup 11}C]FMZ PET as semi-quantitative imaging of BZR distribution is to be optimally acquired from 20 to 40 minutes after injection. (author)

  9. Correlated electronic states of SrVO{sub 3} revealed by angle-resolved photoemission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yoshida, T. [Graduate School of Human and Environmental Studies, Kyoto University, Sakyo-ku, Kyoto 606-8501 (Japan); Kobayashi, M. [KEK, Photon Factory, Tsukuba 305-0801, Ibaraki (Japan); Yoshimatsu, K. [KEK, Photon Factory, Tsukuba 305-0801, Ibaraki (Japan); Department of Physics, The University of Tokyo, Tokyo 113-0033 (Japan); Kumigashira, H. [KEK, Photon Factory, Tsukuba 305-0801, Ibaraki (Japan); Fujimori, A. [Department of Physics, The University of Tokyo, Tokyo 113-0033 (Japan)

    2016-04-15

    In this article, we review recent progress in angle-resolved photoemission (ARPES) studies of the Mott-Hubbard-type correlated electron systems SrVO{sub 3}. It has the d{sup 1} electron configuration and is an ideal model compound to study electron correlation effects in normal metal. ARPES studies of bulk single-crystal SrVO{sub 3} and CaVO{sub 3} have revealed the difference in the mass renormalization of electrons between them. In-situ ARPES studies of thin films fabricated by the pulsed laser deposition method have clarified not only quasi-particle dispersions, which show a kink like high-T{sub c} cuprates, but also finite dispersions in the incoherent part. Self-energy in a wide energy range has been deduced from the ARPES spectral weight using Kramers–Kronig transformation. The obtained self-energy has several structures which yield the incoherent feature and a pseudogap-like dip similar to the high-T{sub c} cuprates. Quantum-well states in ultrathin films of SrVO{sub 3} have revealed sub-bands with correlated electrons. These findings of electron correlation effects outlined in the present article would provide a starting point not only for fundamental condensed-matter physics but also for the development of new devices with correlated electrons.

  10. High-precision correlative fluorescence and electron cryo microscopy using two independent alignment markers

    Energy Technology Data Exchange (ETDEWEB)

    Schellenberger, Pascale [Oxford Particle Imaging Centre, Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Kaufmann, Rainer [Oxford Particle Imaging Centre, Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU (United Kingdom); Siebert, C. Alistair; Hagen, Christoph [Oxford Particle Imaging Centre, Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Wodrich, Harald [Microbiologie Fondamentale et Pathogénicité, MFP CNRS UMR 5234, University of Bordeaux SEGALEN, 146 rue Leo Seignat, 33076 Bordeaux (France); Grünewald, Kay, E-mail: kay@strubi.ox.ac.uk [Oxford Particle Imaging Centre, Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom)

    2014-08-01

    Correlative light and electron microscopy (CLEM) is an emerging technique which combines functional information provided by fluorescence microscopy (FM) with the high-resolution structural information of electron microscopy (EM). So far, correlative cryo microscopy of frozen-hydrated samples has not reached better than micrometre range accuracy. Here, a method is presented that enables the correlation between fluorescently tagged proteins and electron cryo tomography (cryoET) data with nanometre range precision. Specifically, thin areas of vitrified whole cells are examined by correlative fluorescence cryo microscopy (cryoFM) and cryoET. Novel aspects of the presented cryoCLEM workflow not only include the implementation of two independent electron dense fluorescent markers to improve the precision of the alignment, but also the ability of obtaining an estimate of the correlation accuracy for each individual object of interest. The correlative workflow from plunge-freezing to cryoET is detailed step-by-step for the example of locating fluorescence-labelled adenovirus particles trafficking inside a cell. - Highlights: • Vitrified mammalian cell were imaged by fluorescence and electron cryo microscopy. • TetraSpeck fluorescence markers were added to correct shifts between cryo fluorescence channels. • FluoSpheres fiducials were used as reference points to assign new coordinates to cryoEM images. • Adenovirus particles were localised with an average correlation precision of 63 nm.

  11. Density matrix renormalization group with efficient dynamical electron correlation through range separation

    Energy Technology Data Exchange (ETDEWEB)

    Hedegård, Erik Donovan, E-mail: erik.hedegard@phys.chem.ethz.ch; Knecht, Stefan; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch [Laboratorium für Physikalische Chemie, ETH Zürich, Vladimir-Prelog-Weg 2, CH-8093 Zürich (Switzerland); Kielberg, Jesper Skau; Jensen, Hans Jørgen Aagaard, E-mail: hjj@sdu.dk [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense (Denmark)

    2015-06-14

    We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.

  12. Description of correlated densities for few-electron atoms by simple functional forms

    Energy Technology Data Exchange (ETDEWEB)

    Porras, I.; Arias de Saavedra, F. [Univ. de Granada (Spain). Dept. de Fisica Moderna

    1999-02-20

    Simple analytical functional forms for the electron density of two- and three-electron atoms which reproduce fairly the correlated (exact) values are presented. The procedure is based on the fitting of an auxiliary f(r) function which has adequate properties for this purpose and can be extended to more complex atoms.

  13. Controlling helicity-correlated beam asymmetries in a polarized electron source

    Energy Technology Data Exchange (ETDEWEB)

    Kent Paschke

    2007-07-01

    The control of helicity-correlated changes in the electron beam is a critical issue for the next generation of parity-violating electron scattering measurements. The underlying causes and methods for controlling these changes are reviewed with reference to recent operational experience at Jefferson Lab.

  14. Density Matrix Renormalization Group with Efficient Dynamical Electron Correlation Through Range Separation

    CERN Document Server

    Hedegård, Erik Donovan; Kielberg, Jesper Skau; Jensen, Hans Jørgen Aagaard; Reiher, Markus

    2015-01-01

    We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.

  15. Does ultrasonographic volume of the thyroid gland correlate with difficult intubation? An observational study

    Directory of Open Access Journals (Sweden)

    Basak Ceyda Meco

    Full Text Available BACKGROUND AND OBJECTIVES: Preoperative ultrasonographic evaluation of the thyroid gland done by surgeons could let us foresee airway management challenges. The aim of this observational study was to evaluate the effects of thyroid-related parameters assessed preoperatively by surgeons via ultrasonography and chest X-ray on intubation conditions. METHODS: Fifty patients undergoing thyroid surgery were enrolled. Thyromental distance, Mallampati score, neck circumference and range of neck movement were evaluated before the operation. Thyroid volume, signs of invasion or compression and tracheal deviation on chest X-ray were also noted. The intubation conditions were assessed with Cormack and Lehane score and the intubation difficulty scale. Statistical analyses were done with SPSS 15.0 software. RESULTS: The mean thyroid volume of the patients was 26.38 ± 14 mL. The median intubation difficulty scale was 1 (0-2. Thyromental distance (p = 0.011; r = 0.36; 95% CI 0.582-0.088, Mallampati score (p = 0.041; r = 0.29; 95% CI 0.013-0.526, compression or invasion signs (p = 0.041; r = 0.28; 95% CI 0.006-0.521 and tracheal deviation on chest X-ray (p = 0.041; r = 0.52; 95% CI 0.268-0.702 were correlated with intubation difficulty scale. Also patients were classified into two groups related to their intubation difficulty scale (Group I, n = 19: intubation difficulty scale = 0; Group II, n = 31: 1 < intubation difficulty scale ≤ 5 and difficult intubation predictors and thyroid-related parameters were compared. Only Mallampati score was significantly different between groups (p = 0.025. CONCLUSION: The thyroid volume is not associated with difficult intubation. However clinical assessment parameters may predict difficult intubation.

  16. Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities

    Science.gov (United States)

    Chachiyo, Teepanis

    2016-07-01

    A simple correlation energy functional for the uniform electron gas is derived based on the second-order Moller-Plesset perturbation theory. It can reproduce the known correlation functional in the high-density limit, while in the mid-density range maintaining a good agreement with the near-exact correlation energy of the uniform electron gas to within 2 × 10-3 hartree. The correlation energy is a function of a density parameter rs and is of the form a * ln ( 1 + /b r s + /b rs 2 ) . The constants "a" and "b" are derived from the known correlation functional in the high-density limit. Comparisons to the Ceperley-Alder's near-exact Quantum Monte Carlo results and the Vosko-Wilk-Nusair correlation functional are also reported.

  17. CORRELATION STUDY BETWEEN VOLUME AND OVERALL ACCEPTABILITY OF CAKE WITH PROPERTIES OF HARD WHEAT FLOUR

    Directory of Open Access Journals (Sweden)

    Hanee Al-Dmoor

    2013-01-01

    Full Text Available The most important factor in cakes making is the availability of soft wheat flour. Sometimes cake flour is producing by milling hard wheat because the shortage of soft wheat flour. The aim of this study is to identify a specification for production cake flour from hard wheat which gives a high quality of cake products. Protein %, ash %, wet gluten %, dry gluten %, gluten index, falling no, acidity %, damaged starch, sedimentation values and particles size are 8.82, 0.5, 24.1, 8.44, 97.65, 310.3, 0.15, 7.71,72.7 and 10.07 respectively. The development time, stability, elasticity, softening, water absorption, resistance, extensibility and R: F values for dough are 1.35, 3.1, 102, 89.4, 57.73, 98.6, 357, 155 and 2.31 respectively. The average of cakes volume is 711 c.c and overall acceptability is 7.55 of 9 hedonic scales. Both of cake volume and overall acceptability of sensory evaluation test correlate positively (p<0.005 with protein and gluten content, sedimentation rate and extensograph parameters which give an indication about hard wheat cake flour could be substituted for soft wheat flour. Cake producers should apply a special treatment to improve the quality of cake.

  18. Dynamical mean field theory-based electronic structure calculations for correlated materials.

    Science.gov (United States)

    Biermann, Silke

    2014-01-01

    We give an introduction to dynamical mean field approaches to correlated materials. Starting from the concept of electronic correlation, we explain why a theoretical description of correlations in spectroscopic properties needs to go beyond the single-particle picture of band theory.We discuss the main ideas of dynamical mean field theory and its use within realistic electronic structure calculations, illustrated by examples of transition metals, transition metal oxides, and rare-earth compounds. Finally, we summarise recent progress on the calculation of effective Hubbard interactions and the description of dynamical screening effects in solids.

  19. First-principles Theory of the Momentum-dependent Local Ansatz for Correlated Electron System

    Science.gov (United States)

    Chandra, Sumal; Kakehashi, Yoshiro

    The momentum-dependent local-ansatz (MLA) wavefunction describes well correlated electrons in solids in both the weak and strong interaction regimes. In order to apply the theory to the realistic system, we have extended the MLA to the first-principles version using the tight-binding LDA+U Hamiltonian. We demonstrate for the paramagnetic Fe that the first-principles MLA can describe a reasonable correlation energy gain and suppression of charge fluctuations due to electron correlations. Furthermore, we show that the MLA yields a distinct momentum dependence of the momentum distribution, and thus improves the Gutzwiller wavefunction.

  20. Graphene-enabled electron microscopy and correlated super-resolution microscopy of wet cells.

    Science.gov (United States)

    Wojcik, Michal; Hauser, Margaret; Li, Wan; Moon, Seonah; Xu, Ke

    2015-06-11

    The application of electron microscopy to hydrated biological samples has been limited by high-vacuum operating conditions. Traditional methods utilize harsh and laborious sample dehydration procedures, often leading to structural artefacts and creating difficulties for correlating results with high-resolution fluorescence microscopy. Here, we utilize graphene, a single-atom-thick carbon meshwork, as the thinnest possible impermeable and conductive membrane to protect animal cells from vacuum, thus enabling high-resolution electron microscopy of wet and untreated whole cells with exceptional ease. Our approach further allows for facile correlative super-resolution and electron microscopy of wet cells directly on the culturing substrate. In particular, individual cytoskeletal actin filaments are resolved in hydrated samples through electron microscopy and well correlated with super-resolution results.

  1. DMFT at 25. Infinite dimensions. Lecutre notes of the Autumn school on correlated electrons 2014

    Energy Technology Data Exchange (ETDEWEB)

    Pavarini, Eva; Koch, Erik; Vollhardt, Dieter; Lichtenstein, Alexander (eds.)

    2014-07-01

    The following topics were dealt with: From Gutzwiller functions to dynamical mean-field theory, electronic structure of correlated materials, materials from an atonic viewpoint beyond the Landau paradigm, development of the LDA+DMFT approach, projectors and interactions, linear response functions, continuous-time QMC solvers for electronic systems in fermionic and bosonic baths, quantum cluster methods, making use of elf-energy functionals in the variational cluster approximation, dynamic vertex approximation, functional renormalization group approach to interacting Fermi systems, correlated electron dynamics and nonequilibrium dynamical mean-field theory, the one-step ARPES model, photoemission spectroscopy, correlation effects and electronic dimer formation in Ti{sub 2}O{sub 3}. (HSI)

  2. Alterations in white matter volume and its correlation with clinical characteristics in patients with generalized anxiety disorder

    Energy Technology Data Exchange (ETDEWEB)

    Moon, Chung-Man [Chonnam National University Hospital, Research Institute for Medical Imaging, Gwangju (Korea, Republic of); Jeong, Gwang-Woo [Chonnam National University Hospital, Research Institute for Medical Imaging, Gwangju (Korea, Republic of); Chonnam National University Medical School, Department of Radiology, Chonnam National University Hospital, Gwangju (Korea, Republic of)

    2015-11-15

    Only a few morphological studies have focused on changes in white matter (WM) volume in patients with generalized anxiety disorder (GAD). We evaluated alterations in WM volume and its correlation with symptom severity and duration of illness in adults with GAD. The 44 subjects were comprised of 22 patients with GAD (13 males and nine females) diagnosed using the Diagnostic and Statistical Manual of Mental Disorders, Fourth Edition, Text Revision (DSM-IV-TR) and 22 age-matched healthy controls (13 males and nine females). High-resolution magnetic resonance imaging (MRI) data were processed by voxel-based morphometry (VBM) analysis based on diffeomorphic anatomical registration using the exponentiated Lie algebra (DARTEL) algorithm in SPM8. Patients with GAD showed significantly reduced WM volume, particularly in the dorsolateral prefrontal cortex (DLPFC), anterior limb of the internal capsule (ALIC), and midbrain. In addition, DLPFC volume was negatively correlated with GAD-7 score and illness duration. ALIC volume was negatively correlated with GAD-7 score. Female patients had significantly less orbitofrontal cortex volume compared to that in male patients. The findings demonstrate localized changes in WM volume associated with cognitive and emotional dysfunction in patients with GAD. The finding will be helpful for understanding the neuropathology in patients with GAD. (orig.)

  3. Correlated cryo-fluorescence and cryo-electron microscopy with high spatial precision and improved sensitivity

    Energy Technology Data Exchange (ETDEWEB)

    Schorb, Martin [Structural and Computational Biology Unit, European Molecular Biology Laboratory, D-69117 Heidelberg (Germany); Briggs, John A.G., E-mail: john.briggs@embl.de [Structural and Computational Biology Unit, European Molecular Biology Laboratory, D-69117 Heidelberg (Germany); Cell Biology and Biophysics Unit, European Molecular Biology Laboratory, D-69117 Heidelberg (Germany)

    2014-08-01

    Performing fluorescence microscopy and electron microscopy on the same sample allows fluorescent signals to be used to identify and locate features of interest for subsequent imaging by electron microscopy. To carry out such correlative microscopy on vitrified samples appropriate for structural cryo-electron microscopy it is necessary to perform fluorescence microscopy at liquid-nitrogen temperatures. Here we describe an adaptation of a cryo-light microscopy stage to permit use of high-numerical aperture objectives. This allows high-sensitivity and high-resolution fluorescence microscopy of vitrified samples. We describe and apply a correlative cryo-fluorescence and cryo-electron microscopy workflow together with a fiducial bead-based image correlation procedure. This procedure allows us to locate fluorescent bacteriophages in cryo-electron microscopy images with an accuracy on the order of 50 nm, based on their fluorescent signal. It will allow the user to precisely and unambiguously identify and locate objects and events for subsequent high-resolution structural study, based on fluorescent signals. - Highlights: • Workflow for correlated cryo-fluorescence and cryo-electron microscopy. • Cryo-fluorescence microscopy setup incorporating a high numerical aperture objective. • Fluorescent signals located in cryo-electron micrographs with 50 nm spatial precision.

  4. Investigation of real materials with strong electronic correlations by the LDA+DMFT method.

    Science.gov (United States)

    Anisimov, V I; Lukoyanov, A V

    2014-02-01

    Materials with strong electronic correlations are at the cutting edge of experimental and theoretical studies, capturing the attention of researchers for a great variety of interesting phenomena: metal-insulator, phase and magnetic spin transitions, `heavy fermion' systems, interplay between magnetic order and superconductivity, appearance and disappearance of local magnetic moments, and transport property anomalies. It is clear that the richness of physical phenomena for these compounds is a result of partially filled 3d, 4f or 5f electron shells with local magnetic moments preserved in the solid state. Strong interactions of d and f electrons with each other and with itinerant electronic states of the material are responsible for its anomalous properties. Electronic structure calculations for strongly correlated materials should explicitly take into account Coulombic interactions between d or f electrons. Recent advances in this field are related to the development of the LDA+DMFT method, which combines local density approximation (LDA) with dynamical mean-field theory (DMFT) to account for electronic correlation effects. In recent years, LDA+DMFT has allowed the successful treatment not only of simple systems but also of complicated real compounds. Nowadays, the LDA+DMFT method is the state-of-the-art tool for investigating correlated metals and insulators, spin and metal-insulator transitions (MIT) in transition-metal compounds in paramagnetic and magnetically ordered phases.

  5. White matter volume change and its correlation with symptom severity in patients with schizophrenia: a VBM-DARTEL study.

    Science.gov (United States)

    Kim, Gwang-Won; Jeong, Gwang-Woo

    2015-12-16

    The aim of this study was to evaluate the white matter (WM) volume change and its correlation with symptom severity in patients with schizophrenia using voxel-based morphometry. A total of 20 patients with schizophrenia and 20 age-matched healthy controls participated in this study. MR image data were processed using SPM8 software with diffeomorphic anatomical registration through an exponentiated Lie algebra (DARTEL) algorithm. The patients with schizophrenia showed significant decreases (P=0.042) in the WM volumes of the temporal lobe and superior frontal gyrus compared with the healthy controls. The WM volumes of the middle temporal gyrus were negatively correlated with the scores of both the Positive Subscale (Pearson's ρ=-0.68, P=0.001) and the Negative Subscale (ρ=-0.71, P=0.0005) in the Positive and Negative Syndrome Scale. In addition, the scores of the General Psychopathology Subscale were negatively correlated with the WM volumes of the superior frontal gyrus (ρ=-0.68, P=0.0009). This study evaluated the WM volume of patients with schizophrenia compared with healthy controls using DARTEI-based voxel-based morphometry and also assessed the correlation of the localized WM volume changes with the Positive and Negative Syndrome Scale. These findings will be useful to understand the neuropathology associated with WM abnormality in schizophrenia.

  6. Correlations between ventricular enlargement and gray and white matter volumes of cortex, thalamus, striatum, and internal capsule in schizophrenia.

    Science.gov (United States)

    Horga, Guillermo; Bernacer, Javier; Dusi, Nicola; Entis, Jonathan; Chu, Kingwai; Hazlett, Erin A; Haznedar, M Mehmet; Kemether, Eileen; Byne, William; Buchsbaum, Monte S

    2011-10-01

    Ventricular enlargement is one of the most consistent abnormal structural brain findings in schizophrenia and has been used to infer brain shrinkage. However, whether ventricular enlargement is related to local overlying cortex and/or adjacent subcortical structures or whether it is related to brain volume change globally has not been assessed. We systematically assessed interrelations of ventricular volumes with gray and white matter volumes of 40 Brodmann areas (BAs), the thalamus and its medial dorsal nucleus and pulvinar, the internal capsule, caudate and putamen. We acquired structural MRI ( patients with schizophrenia (n = 64) and healthy controls (n = 56)) and diffusion tensor fractional anisotropy (FA) (untreated schizophrenia n = 19, controls n = 32). Volumes were assessed by manual tracing of central structures and a semi-automated parcellation of BAs. Patients with schizophrenia had increased ventricular size associated with decreased cortical gray matter volumes widely across the brain; a similar but less pronounced pattern was seen in normal controls; local correlations (e.g. temporal horn with temporal lobe volume) were not appreciably higher than non-local correlations (e.g. temporal horn with prefrontal volume). White matter regions adjacent to the ventricles similarly did not reveal strong regional relationships. FA and center of mass of the anterior limb of the internal capsule also appeared differentially influenced by ventricular volume but findings were similarly not regional. Taken together, these findings indicate that ventricular enlargement is globally interrelated with gray matter volume diminution but not directly correlated with volume loss in the immediately adjacent caudate, putamen, or internal capsule.

  7. Channeling, Volume Reection and Gamma Emission Using 14GeV Electrons in Bent Silicon Crystals

    Energy Technology Data Exchange (ETDEWEB)

    Benson, Brandon [SLAC National Accelerator Lab., Menlo Park, CA (United States)

    2015-08-14

    High energy electrons can be deflected with very tight bending radius using a bent silicon crystal. This produces gamma radiation. As these crystals can be thin, a series of bent silicon crystals with alternating direction has the potential to produce coherent gamma radiation with reasonable energy of the driving electron beam. Such an electron crystal undulator offers the prospect for higher energy radiation at lower cost than current methods. Permanent magnetic undulators like LCLS at SLAC National Accelerator Laboratory are expensive and very large (about 100 m in case of the LCLS undulator). Silicon crystals are inexpensive and compact when compared to the large magnetic undulators. Additionally, such a high energy coherent light source could be used for probing through materials currently impenetrable by x-rays. In this work we present the experimental data and analysis of experiment T523 conducted at SLAC National Accelerator Laboratory. We collected the spectrum of gamma ray emission from 14 GeV electrons on a bent silicon crystal counting single photons. We also investigated the dynamics of electron motion in the crystal i.e. processes of channeling and volume reflection at 14 GeV, extending and building off previous work. Our single photon spectrum for the amorphous crystal orientation is consistent with bremsstrahlung radiation and the volume reflection crystal orientation shows a trend consistent with synchrotron radiation at a critical energy of 740 MeV. We observe that in these two cases the data are consistent, but we make no further claims because of statistical limitations. We also extended the known energy range of electron crystal dechanneling length and channeling efficiency to 14 GeV.

  8. Correlation effects on the energy spectra of quantum dot electrons with harmonic model interactions

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The low-lying excitation energy spectra of two, three and five quantum dot electrons with harmonic model interactions in a large magnetic field are calculated by the Hartree-Fock(HF) methods. Correlation effects on the energy level structures are investigated by comparing the HF results with the exact ones. It is found that the pure collective excitations(center-of-mass mode quanta) existing in the exact energy spectra do not appear in the HF energy spectra. The degeneracies of energy levels are also related to the correlation interactions, especially in the energy spectrum of two electrons. In the cases of more than two electrons, as the electron-electron interaction strength is increased the HF energy levels exhibit more complex crossings than the exact ones.

  9. Correlators of left charges and weak operators in finite volume chiral perturbation theory

    Science.gov (United States)

    Hernández, Pilar; Laine, Mikko

    2003-01-01

    We compute the two-point correlator between left-handed flavour charges, and the three-point correlator between two left-handed charges and one strangeness violating DeltaI = 3/2 weak operator, at next-to-leading order in finite volume SU(3)L × SU(3)R chiral perturbation theory, in the so-called epsilon-regime. Matching these results with the corresponding lattice measurements would in principle allow to extract the pion decay constant F, and the effective chiral theory parameter g27, which determines the Delta I = 3/2 amplitude of the weak decays K to pipi as well as the kaon mixing parameter BK in the chiral limit. We repeat the calculations in the replica formulation of quenched chiral perturbation theory, finding only mild modifications. In particular, a properly chosen ratio of the three-point and two-point functions is shown to be identical in the full and quenched theories at this order.

  10. Enhanced coherent emission of terahertz radiation by energy-phase correlation in a bunched electron beam.

    Science.gov (United States)

    Doria, A; Gallerano, G P; Giovenale, E; Messina, G; Spassovsky, I

    2004-12-31

    We report the first observation of enhanced coherent emission of terahertz radiation in a compact free electron laser. A radio-frequency (rf) modulated electron beam is passed through a magnetic undulator emitting coherent radiation at harmonics of the rf with a phase which depends on the electron drift velocity. A proper correlation between the energy and phase distributions of the electrons in the bunch has been exploited to lock in phase the radiated field, resulting in over 1 order of magnitude enhancement of the coherent emission.

  11. Correlation of transrectal and transabodominal ultrasound measurement of transition zone volume with post-operative enucleated adenoma volume in benign prostatic hypertrophy.

    Science.gov (United States)

    Ajayi, Idowu; Aremu, Ademola; Olajide, Abimbola; Bello, Tope; Olajide, Folake; Adetiloye, Victor

    2013-01-01

    Benign prostatic hyperplasia is a common disease of ageing men worldwide. Though transrectal ultrasonography (TRUS) is the standard in most parts of the world in evaluation of benign prostatic hyperplasia (BPH), it is rarely done in some less developed countries because of non availability of appropriate probes and or specialists. Transabdominal ultrasonography (TAUS) remains the mainstay in these areas. Some controversies still exist in literature about the accuracy of TAUS evaluation of prostatic volume in patients with BPH. This study aimed at comparing the transition zone volume estimation of the prostate on transrectal and transabdominal ultrasound with post-operative enucleated adenoma volume in Nigeria patients with BPH and to suggest better predictor of prostate volume in evaluation of BPH. Forty-six (46) patients with lower urinary tract symptoms due to BPH attending the urologic clinic were evaluated ultrasonographically and eventually managed with open surgery (prostatectomy) after due counselling. The post operative samples were weighted using a sensitive top loading weighing balance and converted to volume. Since the specific gravity of the prostate is equivalent to that of water,the weight is the same as volume. Patients' ages ranged between 59 and 90 years with a peak age incidence at seventh decade. Transition Zone (TZ) volume estimation on both transrectal and transabdominal ultrasound showed positive correlation with the post operative enucleated adenoma(r = 0.594, p < 0.001) but the transrectal method was more accurate. There was no significant relationship between the TZ volume and patients' symptoms(r = 0.491, p = 0.007). Both TRUS and TAUS are comparable at TZ volume estimation and therefore TAUS can be utilized in regions where intracavitary probes and or the expertise is/are not available.

  12. Analysis of two-orbital correlations in wave functions restricted to electron-pair states

    Science.gov (United States)

    Boguslawski, Katharina; Tecmer, Paweł; Legeza, Örs

    2016-10-01

    Wave functions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of electron correlation effects that can be captured by wave functions restricted to electron-pair states. We focus on the pair-coupled-cluster doubles (pCCD) ansatz also called the antisymmetric product of the 1-reference orbital geminal (AP1roG) method, combined with an orbital optimization protocol presented in Boguslawski et al. [Phys. Rev. B 89, 201106(R) (2014)], 10.1103/PhysRevB.89.201106, whose performance is assessed against electronic structures obtained form density-matrix renormalization-group reference data. Our numerical analysis covers model systems for strong correlation: the one-dimensional Hubbard model with a periodic boundary condition as well as metallic and molecular hydrogen rings. Specifically, the accuracy of pCCD/AP1roG is benchmarked using the single-orbital entropy, the orbital-pair mutual information, as well as the eigenvalue spectrum of the one-orbital and two-orbital reduced density matrices. Our study indicates that contributions from singly occupied states become important in the strong correlation regime which highlights the limitations of the pCCD/AP1roG method. Furthermore, we examine the effect of orbital rotations within the pCCD/AP1roG model on correlations between orbital pairs.

  13. New insights into electron spin dynamics in the presence of correlated noise.

    Science.gov (United States)

    Spezia, S; Adorno, D Persano; Pizzolato, N; Spagnolo, B

    2012-02-08

    The changes in the spin depolarization length in zinc-blende semiconductors when an external component of correlated noise is added to a static driving electric field are analyzed for different values of field strength, noise amplitude and correlation time. Electron dynamics is simulated by a Monte Carlo procedure which takes into account all the possible scattering phenomena of the hot electrons in the medium and includes the evolution of spin polarization. Spin depolarization is studied by examining the decay of the initial spin polarization of the conduction electrons through the D'yakonov-Perel process, the only relevant relaxation mechanism in III-V crystals. Our results show that, for electric field amplitudes lower than the Gunn field, the dephasing length shortens with increasing noise intensity. Moreover, a nonmonotonic behavior of spin depolarization length with the noise correlation time is found, characterized by a maximum variation for values of noise correlation time comparable with the dephasing time. Instead, in high field conditions, we find that, critically depending on the noise correlation time, external fluctuations can positively affect the relaxation length. The influence of the inclusion of the electron-electron scattering mechanism is also shown and discussed.

  14. Correlations between amygdala volumes and serum levels of BDNF and NGF as a neurobiological markerin adolescents with bipolar disorder.

    Science.gov (United States)

    Inal-Emiroglu, F Neslihan; Karabay, Nuri; Resmi, Halil; Guleryuz, Handan; Baykara, Burak; Alsen, Sevay; Senturk-Pilan, Birsen; Akay, Aynur; Kose, Samet

    2015-08-15

    The amygdala is repeatedly implicated as a critical component of the neurocircuitry regulating emotional valence. Studies have frequently reported reduced amygdala volumes in children and adolescents with bipolar disorder (BD). Brain derived neurotrophic factor (BDNF) and nerve growth factor (NGF) play critical roles in growth, differentiation, maintenance, and synaptic plasticity of neuronal systems in adolescent brain development. The aim of the present study was to assess amygdala volumesand its correlation with serum levels of NGF and BDNF in euthymic adolescents with BD and healthy controls. Using structural MRI, we compared the amygdala volumes of 30 euthymic subjects with BD with 23 healthy control subjects aged between 13 and 19 years during a naturalistic clinical follow-up. The boundaries of the amygdala were outlined manually. Serum BDNF and NGF levels were measured using sandwich-ELISA and compared between the study groups. The right or left amygdala volume did not differ between the study groups.The right and left amygdala volumes were highly correlated with levels of BDNF in the combined BD group and the valproate-treated group.Both R and L amygdala volumes were correlated with BDNF levels in healthy controls. The left amygdala volumes were correlated with BDNF levels in the lithium-treated group. This cross-sectional study cannot inform longitudinal changes in brain structure. Further studies with larger sample sizes are needed to improve reliability. The correlations between amygdala volumes and BDNF levels might be an early neuromarker for diagnosis and/or treatment response in adolescents with BD. Copyright © 2015 Elsevier B.V. All rights reserved.

  15. High-precision correlative fluorescence and electron cryo microscopy using two independent alignment markers.

    Science.gov (United States)

    Schellenberger, Pascale; Kaufmann, Rainer; Siebert, C Alistair; Hagen, Christoph; Wodrich, Harald; Grünewald, Kay

    2014-08-01

    Correlative light and electron microscopy (CLEM) is an emerging technique which combines functional information provided by fluorescence microscopy (FM) with the high-resolution structural information of electron microscopy (EM). So far, correlative cryo microscopy of frozen-hydrated samples has not reached better than micrometre range accuracy. Here, a method is presented that enables the correlation between fluorescently tagged proteins and electron cryo tomography (cryoET) data with nanometre range precision. Specifically, thin areas of vitrified whole cells are examined by correlative fluorescence cryo microscopy (cryoFM) and cryoET. Novel aspects of the presented cryoCLEM workflow not only include the implementation of two independent electron dense fluorescent markers to improve the precision of the alignment, but also the ability of obtaining an estimate of the correlation accuracy for each individual object of interest. The correlative workflow from plunge-freezing to cryoET is detailed step-by-step for the example of locating fluorescence-labelled adenovirus particles trafficking inside a cell. © 2013 Published by Elsevier B.V.

  16. Correlated electric field and low-energy electron measurements in the low-altitude polar cusp

    Science.gov (United States)

    Kintner, P. M.; Ackerson, K. L.; Gurnett, D. A.; Frank, L. A.

    1978-01-01

    Correlated electric field and low-energy electron measurements are presented for two passes of Hawkeye 1 through the south polar cusp at 2000-km altitude during local morning. In one case the electric field reversal coincides with the boundary of detectable 5.2keV electron intensities and the equatorward boundary of the cusp. In the other case the electric field reversal and the 5.2 keV electron trapping boundary coincide, but the equatorward edge of the cusp as determined from the presence of 180 eV electron intensities is 5 degrees invariant latitude equatorward of the electric field reversal. It is concluded that in the second case, electron intensities associated with the polar cusp populate closed dayside field lines, and hence the corresponding equatorward edge of these electron intensities is not always an indicator of the boundary between closed dayside field lines and polar cap field lines.

  17. Electronic structure and correlated wave functions of a few electron quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Sako, Tokuei [Laboratory of Physics, College of Science and Technology, Nihon University, 7-24-1 Narashinodai, Funabashi, Chiba 274-8501 (Japan); Ishida, Hiroshi [College of Humanities and Sciences, Nihon University, Tokyo 156-8550 (Japan); Fujikawa, Kazuo [Institute of Quantum Science, College of Science and Technology, Nihon University, Chiyoda-ku, Tokyo 101-8308 (Japan)

    2015-01-22

    The energy spectra and wave functions of a few electrons confined by a quasi-one-dimensional harmonic and anharmonic potentials have been studied by using a full configuration interaction method employing a Cartesian anisotropic Gaussian basis set. The energy spectra are classified into three regimes of the strength of confinement, namely, large, medium and small. The polyad quantum number defined by a total number of nodes in the wave functions is shown to be a key ingredient to interpret the energy spectra for the whole range of the confinement strength. The nodal pattern of the wave functions exhibits normal modes for the harmonic confining potential, indicating collective motions of electrons. These normal modes are shown to undergo a transition to local modes for an anharmonic potential with large anharmonicity.

  18. Interface, Volume, and Thermal Attenuation of Hot-Electron Spins in Ni80Fe20 and Co

    NARCIS (Netherlands)

    Vlutters, R.; van 't Erve, O.M.J.; Kim, S.D.; Jansen, R.; Lodder, J.C.

    2002-01-01

    The relative importance of interface, volume, and thermal scattering in spin-dependent hot-electron transmission of magnetic trilayers is quantified. While interfaces produce significant attenuation (factor 2.2 per interface), the spin asymmetry is dominated by volume scattering. Extracted thermal

  19. Quantitative analysis of the corpus callosum in children with cerebral palsy and developmental delay: correlation with cerebral white matter volume

    Energy Technology Data Exchange (ETDEWEB)

    Panigrahy, Ashok [Childrens Hospital Los Angeles, Department of Radiology, Los Angeles, CA (United States); Barnes, Patrick D. [Stanford University Medical Center, Department of Radiology, Lucile Salter Packard Children' s Hospital, Palo Alto, CA (United States); Robertson, Robert L. [Children' s Hospital Boston, Department of Radiology, Boston, MA (United States); Sleeper, Lynn A. [New England Research Institute, Watertown, MA (United States); Sayre, James W. [UCLA Medical Center, Departments of Radiology and Biostatistics, Los Angeles, CA (United States)

    2005-12-01

    This study was conducted to quantitatively correlate the thickness of the corpus callosum with the volume of cerebral white matter in children with cerebral palsy and developmental delay. Material and methods: A clinical database of 70 children with cerebral palsy and developmental delay was established with children between the ages of 1 and 5 years. These children also demonstrated abnormal periventricular T2 hyperintensities associated with and without ventriculomegaly. Mid-sagittal T1-weighted images were used to measure the thickness (genu, mid-body, and splenium) and length of the corpus callosum. Volumes of interest were digitized based on gray-scale densities to define the hemispheric cerebral white matter on axial T2-weighted and FLAIR images. The thickness of the mid-body of the corpus callosum was correlated with cerebral white matter volume. Subgroup analysis was also performed to examine the relationship of this correlation with both gestational age and neuromotor outcome. Statistical analysis was performed using analysis of variance and Pearson correlation coefficients. There was a positive correlation between the thickness of the mid-body of the corpus callosum and the volume of cerebral white matter across all children studied (R=0.665, P=0.0001). This correlation was not dependent on gestational age. The thickness of the mid-body of the corpus callosum was decreased in the spastic diplegia group compared to the two other groups (hypotonia and developmental delay only; P<0.0001). Within each neuromotor subgroup, there was a positive correlation between thickness of the mid-body of the corpus callosum and volume of the cerebral white matter. (orig.)

  20. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    Science.gov (United States)

    Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

    2016-05-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  1. Self-amplified photo-induced gap quenching in a correlated electron material

    Science.gov (United States)

    Mathias, S.; Eich, S.; Urbancic, J.; Michael, S.; Carr, A. V.; Emmerich, S.; Stange, A.; Popmintchev, T.; Rohwer, T.; Wiesenmayer, M.; Ruffing, A.; Jakobs, S.; Hellmann, S.; Matyba, P.; Chen, C.; Kipp, L.; Bauer, M.; Kapteyn, H. C.; Schneider, H. C.; Rossnagel, K.; Murnane, M. M.; Aeschlimann, M.

    2016-10-01

    Capturing the dynamic electronic band structure of a correlated material presents a powerful capability for uncovering the complex couplings between the electronic and structural degrees of freedom. When combined with ultrafast laser excitation, new phases of matter can result, since far-from-equilibrium excited states are instantaneously populated. Here, we elucidate a general relation between ultrafast non-equilibrium electron dynamics and the size of the characteristic energy gap in a correlated electron material. We show that carrier multiplication via impact ionization can be one of the most important processes in a gapped material, and that the speed of carrier multiplication critically depends on the size of the energy gap. In the case of the charge-density wave material 1T-TiSe2, our data indicate that carrier multiplication and gap dynamics mutually amplify each other, which explains--on a microscopic level--the extremely fast response of this material to ultrafast optical excitation.

  2. Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization

    Directory of Open Access Journals (Sweden)

    Zheng Li

    2016-07-01

    Full Text Available The ultrafast nuclear and electronic dynamics of protonated water clusters H+(H2On after extreme ultraviolet photoionization is investigated. In particular, we focus on cluster cations with n = 3, 6, and 21. Upon ionization, two positive charges are present in the cluster related to the excess proton and the missing electron, respectively. A correlation is found between the cluster's geometrical conformation and initial electronic energy with the size of the final fragments produced. For situations in which the electron hole and proton are initially spatially close, the two entities become correlated and separate in a time-scale of 20 to 40 fs driven by strong non-adiabatic effects.

  3. Electron Correlation Microscopy: A New Technique for Studying Local Atom Dynamics Applied to a Supercooled Liquid.

    Science.gov (United States)

    He, Li; Zhang, Pei; Besser, Matthew F; Kramer, Matthew Joseph; Voyles, Paul M

    2015-08-01

    Electron correlation microscopy (ECM) is a new technique that utilizes time-resolved coherent electron nanodiffraction to study dynamic atomic rearrangements in materials. It is the electron scattering equivalent of photon correlation spectroscopy with the added advantage of nanometer-scale spatial resolution. We have applied ECM to a Pd40Ni40P20 metallic glass, heated inside a scanning transmission electron microscope into a supercooled liquid to measure the structural relaxation time τ between the glass transition temperature T g and the crystallization temperature, T x . τ determined from the mean diffraction intensity autocorrelation function g 2(t) decreases with temperature following an Arrhenius relationship between T g and T g +25 K, and then increases as temperature approaches T x . The distribution of τ determined from the g 2(t) of single speckles is broad and changes significantly with temperature.

  4. Interplay between electron correlations and polar displacements in metallic SrEuMo2O6

    Science.gov (United States)

    Giovannetti, Gianluca; Puggioni, Danilo; Rondinelli, James M.; Capone, Massimo

    2016-03-01

    Using density functional theory and dynamical mean-field theory, we study the electronic properties of the proposed candidate polar metal SrEuMo2O6 . Its electronic structure shares similarities with centrosymmetric SrMoO3 and EuMoO3, from which it may be considered an ordered derivative, but polar displacements of the divalent cations and oxide anions lift inversion symmetry mediated by an anharmonic lattice interaction in the metallic state. We find that Hund's coupling promotes the effects of electronic correlations owing to the Mo4 + d2 electronic configuration, producing a correlated metallic phase far from the Mott state. The contraindication between metallicity and polar distortions is thereby alleviated in part through the renormalized quasiparticles, which are unable to fully screen the ordered local dipoles.

  5. Dynamic defect correlations dominate activated electronic transport in SrTiO3

    Science.gov (United States)

    Snijders, Paul C.; Şen, Cengiz; McConnell, Michael P.; Ma, Ying-Zhong; May, Andrew F.; Herklotz, Andreas; Wong, Anthony T.; Ward, T. Zac

    2016-07-01

    Strontium titanate (SrTiO3, STO) is a critically important material for the study of emergent electronic phases in complex oxides, as well as for the development of applications based on their heterostructures. Despite the large body of knowledge on STO, there are still many uncertainties regarding the role of defects in the properties of STO, including their influence on ferroelectricity in bulk STO and ferromagnetism in STO-based heterostructures. We present a detailed analysis of the decay of persistent photoconductivity in STO single crystals with defect concentrations that are relatively low but significantly affect their electronic properties. The results show that photo-activated electron transport cannot be described by a superposition of the properties due to independent point defects as current models suggest but is, instead, governed by defect complexes that interact through dynamic correlations. These results emphasize the importance of defect correlations for activated electronic transport properties of semiconducting and insulating perovskite oxides.

  6. Studies of electron correlation effects in multicharged ion atom collisions involving double capture

    Energy Technology Data Exchange (ETDEWEB)

    Stolterfoht, N.; Sommer, K.; Griffin, D.C.; Havener, C.C.; Huq, M.S.; Phaneuf, R.A.; Swenson, J.K.; Meyer, F.W.

    1988-01-01

    We review measurements of L-Coster Kronig and Auger electron production in slow, multicharged collision systems to study electron correlation effects in the process of double electron capture. The n/sup /minus/3/ law was confirmed for the production of the Coster-Kronig configurations 1s/sup 2/2pn/ell/ (n greater than or equal to 6) in O/sup 6 +/ + He collisions. Enhancement of high angular momentum /ell/ in specific 1s/sup 2/2pn/ell/ configurations was observed by means of high-resolution measurements of the Coster-Kronig lines. The importance of electron correlation effects in couplings of potential energy curves leading to the 1s/sup 2/2pn/ell/ configurations is verified by means of Landau-Zener model calculations. 32 refs., 4 figs.

  7. Quality of life in patients treated by adjuvant radiotherapy for endometrial and cervical cancers: correlation with dose-volume parameters.

    Science.gov (United States)

    Pisani, C; Deantonio, L; Surico, D; Brambilla, M; Galla, A; Ferrara, E; Masini, L; Gambaro, G; Surico, N; Krengli, M

    2016-09-01

    Modern multidisciplinary cancer treatments aim at obtaining minimal influence on patients' quality of life (QoL). The purpose of this study was to assess QoL and correlate it with dose-volume parameters of organ at risks (OARs) in patients who received adjuvant radiotherapy for endometrial and cervical cancers. We administered the EORTC QLQ-C30 and EN24 or CX24 questionnaires to 124 patients, 100 with endometrial cancer and 24 with cervical cancer treated with postoperative radiotherapy ± chemotherapy in regular follow-up. Bladder function, fecal incontinence or urgency and sexual functioning were investigated and correlated with dose-volume parameters of OAR by multiple linear regression analysis. This correlation was assessed by R (2) value. QoL was very high in the majority of patients (82.3 % of patients). Few patients referred urinary incontinence (3.2 %) or abdominal discomfort of high grade (4.0 %). We found a significant correlation between bladder V40, i.e., absolute percentage of bladder volume that received a dose of 40 Gy, and global health status (p radiotherapy for endometrial and cervical cancers have good QoL with minimal limitations of daily activities. QoL was correlated with dose-volume parameters such as bladder V40, mean dose to vagina, maximum dose to trigone and LSP.

  8. Visualizing viral protein structures in cells using genetic probes for correlated light and electron microscopy.

    Science.gov (United States)

    Ou, Horng D; Deerinck, Thomas J; Bushong, Eric; Ellisman, Mark H; O'Shea, Clodagh C

    2015-11-15

    Structural studies of viral proteins most often use high-resolution techniques such as X-ray crystallography, nuclear magnetic resonance, single particle negative stain, or cryo-electron microscopy (EM) to reveal atomic interactions of soluble, homogeneous viral proteins or viral protein complexes. Once viral proteins or complexes are separated from their host's cellular environment, their natural in situ structure and details of how they interact with other cellular components may be lost. EM has been an invaluable tool in virology since its introduction in the late 1940's and subsequent application to cells in the 1950's. EM studies have expanded our knowledge of viral entry, viral replication, alteration of cellular components, and viral lysis. Most of these early studies were focused on conspicuous morphological cellular changes, because classic EM metal stains were designed to highlight classes of cellular structures rather than specific molecular structures. Much later, to identify viral proteins inducing specific structural configurations at the cellular level, immunostaining with a primary antibody followed by colloidal gold secondary antibody was employed to mark the location of specific viral proteins. This technique can suffer from artifacts in cellular ultrastructure due to compromises required to provide access to the immuno-reagents. Immunolocalization methods also require the generation of highly specific antibodies, which may not be available for every viral protein. Here we discuss new methods to visualize viral proteins and structures at high resolutions in situ using correlated light and electron microscopy (CLEM). We discuss the use of genetically encoded protein fusions that oxidize diaminobenzidine (DAB) into an osmiophilic polymer that can be visualized by EM. Detailed protocols for applying the genetically encoded photo-oxidizing protein MiniSOG to a viral protein, photo-oxidation of the fusion protein to yield DAB polymer staining, and

  9. The density matrix functional approach to electron correlation: Dynamic and nondynamic correlation along the full dissociation coordinate

    Energy Technology Data Exchange (ETDEWEB)

    Mentel, Ł. M.; Meer, R. van; Gritsenko, O. V. [Section Theoretical Chemistry, VU University, Amsterdam (Netherlands); Pohang University of Science and Technology, Pohang (Korea, Republic of); Baerends, E. J. [Section Theoretical Chemistry, VU University, Amsterdam (Netherlands); Pohang University of Science and Technology, Pohang (Korea, Republic of); Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

    2014-06-07

    For chemistry an accurate description of bond weakening and breaking is vital. The great advantage of density matrix functionals, as opposed to density functionals, is their ability to describe such processes since they naturally cover both nondynamical and dynamical correlation. This is obvious in the Löwdin-Shull functional, the exact natural orbital functional for two-electron systems. We present in this paper extensions of this functional for the breaking of a single electron pair bond in N-electron molecules, using LiH, BeH{sup +}, and Li{sub 2} molecules as prototypes. Attention is given to the proper formulation of the functional in terms of not just J and K integrals but also the two-electron L integrals (K integrals with a different distribution of the complex conjugation of the orbitals), which is crucial for the calculation of response functions. Accurate energy curves are obtained with extended Löwdin-Shull functionals along the complete dissociation coordinate using full CI calculations as benchmark.

  10. Correlative infrared–electron nanoscopy reveals the local structure–conductivity relationship in zinc oxide nanowires

    OpenAIRE

    Stiegler, J.M.; Tena-Zaera, R.; Idigoras, O.; Chuvilin, A.; Hillenbrand, R

    2012-01-01

    High-resolution characterization methods play a key role in the development, analysis and optimization of nanoscale materials and devices. Because of the various material properties, only a combination of different characterization techniques provides a comprehensive understanding of complex functional materials. Here we introduce correlative infrared–electron nanoscopy, a novel method yielding transmission electron microscope and infrared near-field images of one and the same nanostructure. ...

  11. High-resolution imaging by scanning electron microscopy of semithin sections in correlation with light microscopy.

    Science.gov (United States)

    Koga, Daisuke; Kusumi, Satoshi; Shodo, Ryusuke; Dan, Yukari; Ushiki, Tatsuo

    2015-12-01

    In this study, we introduce scanning electron microscopy (SEM) of semithin resin sections. In this technique, semithin sections were adhered on glass slides, stained with both uranyl acetate and lead citrate, and observed with a backscattered electron detector at a low accelerating voltage. As the specimens are stained in the same manner as conventional transmission electron microscopy (TEM), the contrast of SEM images of semithin sections was similar to TEM images of ultrathin sections. Using this technique, wide areas of semithin sections were also observed by SEM, without the obstruction of grids, which was inevitable for traditional TEM. This study also applied semithin section SEM to correlative light and electron microscopy. Correlative immunofluorescence microscopy and immune-SEM were performed in semithin sections of LR white resin-embedded specimens using a FluoroNanogold-labeled secondary antibody. Because LR white resin is hydrophilic and electron stable, this resin is suitable for immunostaining and SEM observation. Using correlative microscopy, the precise localization of the primary antibody was demonstrated by fluorescence microscopy and SEM. This method has great potential for studies examining the precise localization of molecules, including Golgi- and ER-associated proteins, in correlation with LM and SEM.

  12. Electronic Band Structure of BaCo_{2}As_{2}: A Fully Doped Ferropnictide Analog with Reduced Electronic Correlations

    Directory of Open Access Journals (Sweden)

    N. Xu

    2013-01-01

    Full Text Available We report an investigation with angle-resolved photoemission spectroscopy of the Fermi surface and electronic band structure of BaCo_{2}As_{2}. Although its quasinesting-free Fermi surface differs drastically from that of its Fe-pnictide cousins, we show that the BaCo_{2}As_{2} system can be used as an approximation to the bare unoccupied band structure of the related BaFe_{2-x}Co_{x}As_{2} and Ba_{1-x}K_{x}Fe_{2}As_{2} compounds. However, our experimental results, in agreement with dynamical-mean-field-theory calculations, indicate that electronic correlations are much less important in BaCo_{2}As_{2} than in the ferropnictides. Our findings suggest that this effect is due to the increased filling of the electronic 3d shell in the presence of significant Hund’s exchange coupling.

  13. Electron--electron correlations assessed analyzing doubly differential angular distributions in double ionization of helium by proton impact

    Science.gov (United States)

    Ciappina, Marcelo; Schulz, Michael; Kirchner, Tom; Fischer, Daniel; Moshammer, Robert; Ullrich, Joachim

    2008-10-01

    Double ionization (DI) of helium by ion impact presents a singular scenario to study electron-electron correlation in atomic physics. Recent experimental data have revealed signatures of this feature in the doubly differential cross sections in terms of the angles of the two emitted electrons [1]. We present an exhaustive theoretical and experimental study of these cross sections, by disentangling the contribution of the different mechanisms that contribute to DI [2]. To this end, first order and higher order distorted wave theories are implemented jointly with the Monte Carlo Event Generator method (MCEG) [3]. This latter tool allows us to incorporate efficiently all the experimental conditions in the theoretical models. [1] M. Schulz et al, J. Phys. B 38, 1363-1370 (2005). [2] M. F. Ciappina et al, PRA (in preparation) (2008). [3] M. D"urr et al, Phys. Rev. A 75, 062708 (2007).

  14. Strongly correlated electrons at high pressure: an approach by inelastic X-Ray scattering; Electrons correles sous haute pression: une approche par diffusion inelastique des rayons X

    Energy Technology Data Exchange (ETDEWEB)

    Rueff, J.P

    2007-06-15

    Inelastic X-ray scattering (IXS) and associated methods has turn out to be a powerful alternative for high-pressure physics. It is an all-photon technique fully compatible with high-pressure environments and applicable to a vast range of materials. Standard focalization of X-ray in the range of 100 microns is typical of the sample size in the pressure cell. Our main aim is to provide an overview of experimental results obtained by IXS under high pressure in 2 classes of materials which have been at the origin of the renewal of condensed matter physics: strongly correlated transition metal oxides and rare-earth compounds. Under pressure, d and f-electron materials show behaviors far more complex that what would be expected from a simplistic band picture of electron delocalization. These spectroscopic studies have revealed unusual phenomena in the electronic degrees of freedom, brought up by the increased density, the changes in the charge-carrier concentration, the over-lapping between orbitals, and hybridization under high pressure conditions. Particularly we discuss about pressure induced magnetic collapse and metal-insulator transitions in 3d compounds and valence fluctuations phenomena in 4f and 5f compounds. Thanks to its superior penetration depth, chemical selectivity and resonant enhancement, resonant inelastic X-ray scattering has appeared extremely well suited to high pressure physics in strongly correlated materials. (A.C.)

  15. CORRELATION BETWEEN FETAL RENAL VOLUME AND FETAL RENAL DOPPLER IN NORMAL AND GROWTH RESTRICTED FETUSES : AN INITIAL EXPERIENCE

    Directory of Open Access Journals (Sweden)

    Chetana R

    2015-08-01

    Full Text Available One of the major factors affecting nephrogenesis in utero is intrauterine growth restriction (IUGR. Few studies showed reduced weight of the fetal kidney in IUGR fetuses as compared to normally grown fetuses. Reduced blood flow to the kidneys due to fetal hypoxemia in IUGR f o etus leads to increased pulsatility index which is likely to be responsible for impaired nephrogenesis and decreased kidney volume. AIMS AND OBJECTIVE : To estimate if fetal renal artery Doppler could affect fetal renal volume in healthy and growth restricted fetuses after 26 weeks of gestation. STUDY DESIGN AND SETTING : Cross sectional study carried out in the De partment radio diagnosis, Lata M angeshkar hospital, Nagpur, Maharashtra, India. MATERIAL AND METHOD S : Total 336 patients, which consisted of 309 norma lly grown fetuses and 27 intrauterine growth restricted fetuses were included in the study. Fetal renal volume of individual kidney, combined renal volume and relative renal volumes were calculated using 2 dimensional ultrasound for normal and IUGR fetuses . Fetal renal artery parameters particularly renal arterial pulsatility index were calculated for both the groups. Correlation of fetal renal Doppler parameters with renal volume was estimated for respective groups. RESULTS: Combined kidney volume was sign ificantly reduced in growth restricted fetuses than normal fetuses i.e. mean combined kidney volume for growth restricted fetuses was 12.6cc and for normal fetuses was 19.29cc. Most of the fetal biometric indices were positively correlated with the combine d kidney volume. Increased pulsatility index was seen in growth restricted fetuses i.e. on right side 1.37+/ - 0.35 and on left 1.40+/ - 0.35 i.e. >1 while for normal fetuses was 0.88 +/ - 0.08 on either side i.e. <1. Considerable negative correlation was found between fetal renal artery pulsatility index and renal volume. CONCLUSION: Increased fetal renal artery pulsatility index in intrauterine growth

  16. Clinical correlates of thalamus volume deficits in anti-psychotic-naïve schizophrenia patients: A 3-Tesla MRI study.

    Science.gov (United States)

    Rao, Naren P; Kalmady, Sunil; Arasappa, Rashmi; Venkatasubramanian, Ganesan

    2010-07-01

    Thalamus, the sensory and motor gateway to the cortex, plays an important role in cognitive and perceptual disturbances in schizophrenia. Studies examining the volume of the thalamus in schizophrenia have reported conflicting findings due to the presence of potential confounding factors such as low-resolution imaging and anti-psychotics. The thalamus volume in anti-psychotic-naïve patients determined using high-resolution 3-Tesla magnetic resonance imaging (MRI) has not yet been examined. Using 3-Tesla MRI, this study for the first time examined anti-psychotic-naïve schizophrenia patients (n=18; M:F:11:7) in comparison with healthy controls (n=19;M:F:9:10) group-matched for age, sex, handedness, education, and socioeconomic status. The volume of the thalamus was measured using a three-dimensional, interactive, semi-automated analysis with good inter-rater and intra-rater reliability. Psychopathology was assessed using the Scale for Assessment of Negative Symptoms (SANS) and the Scale for Assessment of Positive Symptoms (SAPS). Right, left, and total thalamus volumes of patients were significantly smaller than those of controls after controlling for the potential confounding effect of intracranial volume. Thalamus volumes had significant positive correlation with positive symptoms score (SAPS) and significant negative correlation with negative symptoms score (SANS). Thalamus volume deficits in anti-psychotic-naïve schizophrenia patients support a neurodevelopmental pathogenesis. The contrasting correlation of thalamus volume deficits with psychopathology scores suggests that contrasting pruning aberrations underlie symptom genesis in schizophrenia.

  17. Study of quantum spin correlations of relativistic electron pairs - Testing nonlocality of relativistic quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Bodek, K.; Rozpędzik, D.; Zejma, J. [Jagiellonian University, Faculty of Physics, Astronomy and Applied Informatics, Reymonta 4, 30059 Kraków (Poland); Caban, P.; Rembieliński, J.; Włodarczyk, M. [University of Łódź, Faculty of Physics and Applied Informatics, Pomorska 149/153, 90236 Łódź (Poland); Ciborowski, J. [University of Warsaw, Faculty of Physics, Hoza 69, 00681 Warsaw (Poland); Enders, J.; Köhler, A. [Technische Universität Darmstadt, Institut für Kernphysik, Schlossgartenstraße 9, 64289 Darmstadt (Germany); Kozela, A. [Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, 31342 Kraków (Poland)

    2013-11-07

    The Polish-German project QUEST aims at studying relativistic quantum spin correlations of the Einstein-Rosen-Podolsky-Bohm type, through measurement of the correlation function and the corresponding probabilities for relativistic electron pairs. The results will be compared to theoretical predictions obtained by us within the framework of relativistic quantum mechanics, based on assumptions regarding the form of the relativistic spin operator. Agreement or divergence will be interpreted in the context of non-uniqueness of the relativistic spin operator in quantum mechanics as well as dependence of the correlation function on the choice of observables representing the spin. Pairs of correlated electrons will originate from the Mo/ller scattering of polarized 15 MeV electrons provided by the superconducting Darmstadt electron linear accelerator S-DALINAC, TU Darmstadt, incident on a Be target. Spin projections will be determined using the Mott polarimetry technique. Measurements (starting 2013) are planned for longitudinal and transverse beam polarizations and different orientations of the beam polarization vector w.r.t. the Mo/ller scattering plane. This is the first project to study relativistic spin correlations for particles with mass.

  18. An efficient and accurate 3D displacements tracking strategy for digital volume correlation

    KAUST Repository

    Pan, Bing

    2014-07-01

    Owing to its inherent computational complexity, practical implementation of digital volume correlation (DVC) for internal displacement and strain mapping faces important challenges in improving its computational efficiency. In this work, an efficient and accurate 3D displacement tracking strategy is proposed for fast DVC calculation. The efficiency advantage is achieved by using three improvements. First, to eliminate the need of updating Hessian matrix in each iteration, an efficient 3D inverse compositional Gauss-Newton (3D IC-GN) algorithm is introduced to replace existing forward additive algorithms for accurate sub-voxel displacement registration. Second, to ensure the 3D IC-GN algorithm that converges accurately and rapidly and avoid time-consuming integer-voxel displacement searching, a generalized reliability-guided displacement tracking strategy is designed to transfer accurate and complete initial guess of deformation for each calculation point from its computed neighbors. Third, to avoid the repeated computation of sub-voxel intensity interpolation coefficients, an interpolation coefficient lookup table is established for tricubic interpolation. The computational complexity of the proposed fast DVC and the existing typical DVC algorithms are first analyzed quantitatively according to necessary arithmetic operations. Then, numerical tests are performed to verify the performance of the fast DVC algorithm in terms of measurement accuracy and computational efficiency. The experimental results indicate that, compared with the existing DVC algorithm, the presented fast DVC algorithm produces similar precision and slightly higher accuracy at a substantially reduced computational cost. © 2014 Elsevier Ltd.

  19. Correlation of neurocognitive function and brain parenchyma volumes in children surviving cancer

    Science.gov (United States)

    Reddick, Wilburn E.; White, Holly A.; Glass, John O.; Mulhern, Raymond K.

    2002-04-01

    This research builds on our hypothesis that white matter damage and associated neurocognitive symptoms, in children treated for cancer with cranial spinal irradiation, spans a continuum of severity that can be reliably probed using non-invasive MR technology. Quantitative volumetric assessments of MR imaging and psychological assessments were obtained in 40 long-term survivors of malignant brain tumors treated with cranial irradiation. Neurocognitive assessments included a test of intellect (Wechsler Intelligence Test for Children, Wechsler Adult Intelligence Scale), attention (Conner's Continuous Performance Test), and memory (California Verbal Learning Test). One-sample t-tests were conducted to evaluate test performance of survivors against age-adjusted scores from the test norms; these analyses revealed significant impairments in all apriori selected measures of intelligence, attention, and memory. Partial correlation analyses were performed to assess the relationships between brain tissues volumes (normal appearing white matter (NAWM), gray matter, and CSF) and neurocognitive function. Global intelligence (r = 0.32, p = 0.05) and global attentional (r = 0.49, p childhood cancer treated with cranial irradiation reveal that loss of NAWM is associated with decreased intellectual and attentional deficits, whereas overall parenchyma loss, as reflected by increased CSF and decreased white matter, is associated with memory-related deficits.

  20. Accurate B-spline-based 3-D interpolation scheme for digital volume correlation

    Science.gov (United States)

    Ren, Maodong; Liang, Jin; Wei, Bin

    2016-12-01

    An accurate and efficient 3-D interpolation scheme, based on sampling theorem and Fourier transform technique, is proposed to reduce the sub-voxel matching error caused by intensity interpolation bias in digital volume correlation. First, the influence factors of the interpolation bias are investigated theoretically using the transfer function of an interpolation filter (henceforth filter) in the Fourier domain. A law that the positional error of a filter can be expressed as a function of fractional position and wave number is found. Then, considering the above factors, an optimized B-spline-based recursive filter, combining B-spline transforms and least squares optimization method, is designed to virtually eliminate the interpolation bias in the process of sub-voxel matching. Besides, given each volumetric image containing different wave number ranges, a Gaussian weighting function is constructed to emphasize or suppress certain of wave number ranges based on the Fourier spectrum analysis. Finally, a novel software is developed and series of validation experiments were carried out to verify the proposed scheme. Experimental results show that the proposed scheme can reduce the interpolation bias to an acceptable level.

  1. Two-dimensional ultrasound measurement of thyroid gland volume: a new equation with higher correlation with 3-D ultrasound measurement.

    Science.gov (United States)

    Ying, Michael; Yung, Dennis M C; Ho, Karen K L

    2008-01-01

    This study aimed to develop a new two-dimensional (2-D) ultrasound thyroid volume estimation equation using three-dimensional (3-D) ultrasound as the standard of reference, and to compare the thyroid volume estimation accuracy of the new equation with three previously reported equations. 2-D and 3-D ultrasound examinations of the thyroid gland were performed in 150 subjects with normal serum thyrotropin (TSH, thyroid-stimulating hormone) and free thyroxine (fT4) levels (63 men and 87 women, age range: 17 to 71 y). In each subject, the volume of both thyroid lobes was measured by 3-D ultrasound. On 2-D ultrasound, the craniocaudal (CC), lateromedial (LM) and anteroposterior (AP) dimensions of the thyroid lobes were measured. The equation was derived by correlating the volume of the thyroid lobes measured with 3-D ultrasound and the product of the three dimensions measured with 2-D ultrasound using linear regression analysis, in 75 subjects without thyroid nodule. The accuracy of thyroid volume estimation of the new equation and the three previously reported equations was evaluated and compared in another 75 subjects (without thyroid nodule, n = 30; with thyroid nodule, n = 45). It is suggested that volume of thyroid lobe may be estimated as: volume of thyroid lobe = 0.38.(CC.LM.AP) + 1.76. Result showed that the new equation (16.9% to 36.1%) had a significantly smaller thyroid volume estimation error than the previously reported equations (20.8% to 54.9%) (p thyroid volume estimation error when thyroid glands with nodules were examined (p thyroid volume equation, 2-D ultrasound can be a useful alternative in thyroid volume measurement when 3-D ultrasound is not available.

  2. The double ionization of H{sub 2} by fast electron impact: Influence of the final state electron-electron correlation

    Energy Technology Data Exchange (ETDEWEB)

    Chuluunbaatar, O., E-mail: chuka@jinr.ru; Gusev, A. A., E-mail: gooseff@jinr.ru [Joint Institute for Nuclear Research (Russian Federation); Joulakian, B. B., E-mail: boghos.joulakian@univ-lorraine.fr [Universite Paul Verlaine-Metz, Laboratoire de Physique Moleculaire et des Collisions, Institut Jean Barriol (France)

    2013-02-15

    We have determined fully differential cross sections of the (e, 3e) double ionization of H{sub 2} by employing correlated initial- and final-state wave functions. We have constructed for the description of the two slow ejected electrons a symmetrized product of a correlation function and two-center continuum wave functions, which fulfill the correct boundary conditions asymptotically up to the order O((kr){sup -2}). We have shown that the introduction of the correlated part of the final-state wave function improves the results on the (e, 3-1e) of H{sub 2}.

  3. The asphericity of the metabolic tumour volume in NSCLC: correlation with histopathology and molecular markers

    Energy Technology Data Exchange (ETDEWEB)

    Apostolova, Ivayla; Ego, Kilian; Steffen, Ingo G. [University Hospital, Otto-von-Guericke University Magdeburg, Clinic of Radiology and Nuclear Medicine, Magdeburg (Germany); Buchert, Ralph [University Medicine Charite, Clinic of Nuclear Medicine, Berlin (Germany); Wertzel, Heinz; Achenbach, H.J. [Lung Clinic Lostau GmbH, Lostau (Germany); Riedel, Sandra; Schreiber, Jens [University Hospital, Otto-von-Guericke University Magdeburg, Clinic of Pneumology, Magdeburg (Germany); Schultz, Meinald [Institute of Pathology Stendal, Stendal (Germany); Furth, Christian; Amthauer, Holger [University Hospital, Otto-von-Guericke University Magdeburg, Clinic of Radiology and Nuclear Medicine, Magdeburg (Germany); University Medicine Charite, Clinic of Nuclear Medicine, Berlin (Germany); Derlin, Thorsten [Hannover Medical School, Department of Nuclear Medicine, Hannover (Germany); Hofheinz, Frank [Helmholtz-Center Dresden-Rossendorf, Dresden (Germany); Kalinski, Thomas [University Hospital Magdeburg, Otto-von-Guericke University Magdeburg, Institute for Pathology, Magdeburg (Germany); Institute for Pathology Lademannbogen, Hamburg (Germany)

    2016-12-15

    Asphericity (ASP) is a tumour shape descriptor based on the PET image. It quantitates the deviation from spherical of the shape of the metabolic tumour volume (MTV). In order to identify its biological correlates, we investigated the relationship between ASP and clinically relevant histopathological and molecular signatures in non-small-cell lung cancer (NSCLC). The study included 83 consecutive patients (18 women, aged 66.4 ± 8.9 years) with newly diagnosed NSCLC in whom PET/CT with {sup 18}F-FDG had been performed prior to therapy. Primary tumour resection specimens and core biopsies were used for basic histopathology and determination of the Ki-67 proliferation index. EGFR status, VEGF, p53 and ALK expression were obtained in a subgroup of 44 patients. The FDG PET images of the primary tumours were delineated using an automatic algorithm based on adaptive thresholding taking into account local background. In addition to ASP, SUVmax, MTV and some further descriptors of shape and intratumour heterogeneity were assessed as semiquantitative PET measures. SUVmax, MTV and ASP were associated with pathological T stage (Kruskal-Wallis, p = 0.001, p < 0.0005 and p < 0.0005, respectively) and N stage (p = 0.017, p = 0.003 and p = 0.002, respectively). Only ASP was associated with M stage (p = 0.026). SUVmax, MTV and ASP were correlated with Ki-67 index (Spearman's rho = 0.326/p = 0.003, rho = 0.302/p = 0.006 and rho = 0.271/p = 0.015, respectively). The latter correlations were considerably stronger in adenocarcinomas than in squamous cell carcinomas. ASP, but not SUVmax or MTV, showed a tendency for a significant association with the extent of VEGF expression (p = 0.058). In multivariate Cox regression analysis, ASP (p < 0.0005) and the presence of distant metastases (p = 0.023) were significantly associated with progression-free survival. ASP (p = 0.006), the presence of distant metastases (p = 0.010), and Ki-67 index (p = 0.062) were significantly associated with

  4. H- ion production in electron cyclotron resonance driven multicusp volume source

    Science.gov (United States)

    Ivanov, A. A.; Rouillé, C.; Bacal, M.; Arnal, Y.; Béchu, S.; Pelletier, J.

    2004-05-01

    We have used the existing magnetic multicusp configuration of the large volume H- source Camembert III to confine the plasma created by seven elementary multidipolar electron cyclotron resonance (ECR) sources, operating at 2.45 GHz. We varied the pressure from 1 to 4 mTorr, while the total power of the microwave generator was varied between 500 W and 1 kW. We studied the plasma created by this system and measured the various plasma parameters, including the density and temperature of the negative hydrogen ions which are compared to the data obtained in a chamber with elementary ECR sources without multicusp magnetic confinement. The electron temperature is lower than that obtained with similar elementary sources in the absence of the magnetic multicusp field. We found that at pressures in the range from 2 to 4 mTorr and microwave power of up to 1 kW, the electron temperature is optimal for H- ion production (0.6-0.8 eV). This could indicate that the multicusp configuration effectively traps the fast electrons produced by the ECR discharge.

  5. Power-law correlations in finance-related Google searches, and their cross-correlations with volatility and traded volume: Evidence from the Dow Jones Industrial components

    Science.gov (United States)

    Kristoufek, Ladislav

    2015-06-01

    We study power-law correlations properties of the Google search queries for Dow Jones Industrial Average (DJIA) component stocks. Examining the daily data of the searched terms with a combination of the rescaled range and rescaled variance tests together with the detrended fluctuation analysis, we show that the searches are in fact power-law correlated with Hurst exponents between 0.8 and 1.1. The general interest in the DJIA stocks is thus strongly persistent. We further reinvestigate the cross-correlation structure between the searches, traded volume and volatility of the component stocks using the detrended cross-correlation and detrending moving-average cross-correlation coefficients. Contrary to the universal power-law correlations structure of the related Google searches, the results suggest that there is no universal relationship between the online search queries and the analyzed financial measures. Even though we confirm positive correlation for a majority of pairs, there are several pairs with insignificant or even negative correlations. In addition, the correlations vary quite strongly across scales.

  6. Depletion of density of states near Fermi energy induced by disorder and electron correlation in alloys

    Science.gov (United States)

    Noh, Han-Jin; Nahm, Tschang-Uh; Kim, Jae-Young; Park, W.-G.; Oh, S.-J.; Hong, J.-P.; Kim, C.-O.

    2000-03-01

    We have performed high resolution photoemission study of substitutionally disordered alloys Cu-Pt, Cu-Pd, Cu-Ni, and Pd-Pt. The ratios between alloy spectra and pure metal spectra are found to have dips at the Fermi level when the residual resistivity is high and when rather strong repulsive electron-electron interaction is expected. This is in accordance with Altshuler and Aronov's model which predicts depletion of density of states at the Fermi level when both disorder and electron correlation are present.

  7. Dynamic correlation in the electron angular distribution in ionization of helium by ion impact

    Energy Technology Data Exchange (ETDEWEB)

    Monti, J M; Fojon, O A; Rivarola, R D [Instituto de Fisica Rosario (CONICET-UNR) and Facultad de Ciencias Exactas, IngenierIa y Agrimensura, Universidad Nacional de Rosario, Avenida Pellegrini 250, 2000 Rosario (Argentina); Hanssen, J, E-mail: rivarola@fceia.unr.edu.ar [Institut de Chimie, Physique et Materiaux, Laboratoire de Physique Moleculaire et des Collisions, Universite Paul Verlaine - Metz, 1 Bv. Arago, 57078 Metz Cedex 3 (France)

    2011-04-01

    Single ionization of helium by proton impact is investigated in terms of a four-body distorted wave model. In this approximation both electrons are considered as active, being one of them ionized whereas the other remains in a residual target bound state. The influence of dynamic correlation between electrons is investigated by comparison with a four-body uncorrelated distorted wave model. Double differential cross sections as a function of the emission angle for fixed electron energies and different collision energies are presented.

  8. Concepts relating magnetic interactions, intertwined electronic orders, and strongly correlated superconductivity.

    Science.gov (United States)

    Davis, J C Séamus; Lee, Dung-Hai

    2013-10-29

    Unconventional superconductivity (SC) is said to occur when Cooper pair formation is dominated by repulsive electron-electron interactions, so that the symmetry of the pair wave function is other than an isotropic s-wave. The strong, on-site, repulsive electron-electron interactions that are the proximate cause of such SC are more typically drivers of commensurate magnetism. Indeed, it is the suppression of commensurate antiferromagnetism (AF) that usually allows this type of unconventional superconductivity to emerge. Importantly, however, intervening between these AF and SC phases, intertwined electronic ordered phases (IP) of an unexpected nature are frequently discovered. For this reason, it has been extremely difficult to distinguish the microscopic essence of the correlated superconductivity from the often spectacular phenomenology of the IPs. Here we introduce a model conceptual framework within which to understand the relationship between AF electron-electron interactions, IPs, and correlated SC. We demonstrate its effectiveness in simultaneously explaining the consequences of AF interactions for the copper-based, iron-based, and heavy-fermion superconductors, as well as for their quite distinct IPs.

  9. Quantum Chemistry on the time axis: electron correlations and rearrangements on femtosecond and attosecond scales

    CERN Document Server

    Nicolaides, Cleanthes A

    2015-01-01

    Recent developments toward the production and laboratory use of pulses of high intensity, and/or of very high frequency, and/or of ultrashort duration, make possible experiments which can produce time-resolved data on ultrafast transformations involving motions of electrons. The formulation, quantitative understanding and prediction of related new phenomena entail the possibility of computing and applying solutions of the many-electron time-dependent Schroedinger equation, for arbitrary electronic structures, including the dominant effects of Rydberg series, of multiply excited states and of the multi-channel continuous spectrum. To this purpose, we have proposed and applied to many prototypical cases the state-specific expansion approach (SSEA). (Mercouris, Komninos and Nicolaides, Adv. Quantum Chem. 60, 333 (2010)). The paper explains briefly the SSEA, and outlines four of its applications to recently formulated problems concerning time-resolved electronic processes, where electron correlations are crucial....

  10. Effects of electron correlations on transport properties of iron at Earth's core conditions.

    Science.gov (United States)

    Zhang, Peng; Cohen, R E; Haule, K

    2015-01-29

    Earth's magnetic field has been thought to arise from thermal convection of molten iron alloy in the outer core, but recent density functional theory calculations have suggested that the conductivity of iron is too high to support thermal convection, resulting in the investigation of chemically driven convection. These calculations for resistivity were based on electron-phonon scattering. Here we apply self-consistent density functional theory plus dynamical mean-field theory (DFT + DMFT) to iron and find that at high temperatures electron-electron scattering is comparable to the electron-phonon scattering, bringing theory into agreement with experiments and solving the transport problem in Earth's core. The conventional thermal dynamo picture is safe. We find that electron-electron scattering of d electrons is important at high temperatures in transition metals, in contrast to textbook analyses since Mott, and that 4s electron contributions to transport are negligible, in contrast to numerous models used for over fifty years. The DFT+DMFT method should be applicable to other high-temperature systems where electron correlations are important.

  11. Insight into the electron-positron correlations in metals through the looking glass

    Science.gov (United States)

    Rubaszek, Anna

    2016-05-01

    A semi-empirical analysis of the positron annihilation experimental spectra indicates for a strong sensitivity of the two-particle electron-positron (e-p) enhancement factor to the l=s, p, d, f character of the initial electronic state [1,2]. The essential discrepancy between the models consists in the dependence of the relevant correlation functions on the energy of the annihilating electron. The present contribution contains a theoretical study of the e-p enhancement factors for s, p, d and f states as a function of the electron energy. The slope of the resulting characteristics is directly related to the degree of localisation of the s, p, d and f electrons in the electron density of states. This effect occurs especially for d electrons in transition metals, in favour to the approach of Ref. [1]. The energy dependence of the two-particle correlation functions is also a source of controversy between various theoretical approaches. The energy dependent enhancement factors describe properly the positron interaction with delocalised s and p electrons, but this approach overestimates the high momentum components of the e-p momentum densities, dominated by the localised d and f states. On the contrary, the calculations that employ the energy averaged enhancement factors match better with experiment for localised d and f electrons, but they hardly reproduce experimental spectra for nearly-free electron populations. An attempt to visit two sides of the looking glass is made in the theory of the present work. The model combines the properties of both approaches. The resulting e-p momentum densities and enhancement factors are in good agreement with the experimental data for simple, noble and transition metals, both in the low and high momentum region.

  12. Electron correlation dynamics of strong-field double ionization of atoms below recollision threshold

    Energy Technology Data Exchange (ETDEWEB)

    Liu Yunquan; Gong Qihuang [Department of Physics and State Key Laboratory for Mesoscopic Physics, Peking University, Beijing 100871 (China); Ye Difa; Liu Jie [Center for Applied Physics and Technology, Peking University, 100084 Beijing (China); Rudenko, A; Tschuch, S; Duerr, M; Moshammer, R; Ullrich, J [Max-Planck-Institut fuer Kernphysik, D-69117 Heidelberg (Germany); Siegel, M; Morgner, U, E-mail: yunquan.liu@pku.edu.cn [Leibniz Universitaet Hannover, Welfengarten 1, D-30167 Hannover (Germany)

    2011-02-01

    In recent combined experimental and theoretical study we have explored nonsequential double ionization of neon and argon atoms in the infrared light field (800nm) below the recollision threshold. We find that the two-electron correlation dynamics depends on atomic structure- 'side-by-side emission' (correlation) for Ne and 'back-to-back emission' (anticorrelation) for argon atoms. This can be explained theoretically within our three dimensional classical model calculation including tunnelling effect. The multiple recollisions as well as recollision-induced-excitation-tunnelling (RIET) effect dominate the anticorrelation of argon, whereas the laser-assisted instantaneous recollision dominates the correlation of neon.

  13. Electron Correlation in Nonsequential Double Ionization of Helium by Two-Color Pulses

    Institute of Scientific and Technical Information of China (English)

    ZHOU Yue-Ming; LIAO Qing; HUANG Cheng; TONG Ai-Hong; LU Pei-Xiang

    2010-01-01

    @@ We investigate the momentum and energy correlations between the two electrons from nonsequential double ionization(NSDI)of helium by strong two-color pulses with the classical three-dimensional ensemble model.The correlated momentum distribution in the direction parallel to the laser field exhibits an arc-like structure and the sum-energy spectrum shows a sharp peak for the NSDI of helium in the two-color fields.Back analysis reveals that the narrow time interval during which recollisions occur,the low returning energy and the short time delay between recollision and double ionization lead to the novel momentum and energy correlations.

  14. Extending the random-phase approximation for electronic correlation energies: the renormalized adiabatic local density approximation

    DEFF Research Database (Denmark)

    Olsen, Thomas; Thygesen, Kristian S.

    2012-01-01

    while chemical bond strengths and absolute correlation energies are systematically underestimated. In this work we extend the RPA by including a parameter-free renormalized version of the adiabatic local-density (ALDA) exchange-correlation kernel. The renormalization consists of a (local) truncation...... of the ALDA kernel for wave vectors q > 2kF, which is found to yield excellent results for the homogeneous electron gas. In addition, the kernel significantly improves both the absolute correlation energies and atomization energies of small molecules over RPA and ALDA. The renormalization can...

  15. Correlation between Cohesive Energy Density, Fractional Free Volume, and Gas Transport Properties of Poly(ethylene-co-vinyl acetate Materials

    Directory of Open Access Journals (Sweden)

    Piotr Kubica

    2015-01-01

    Full Text Available The transport properties of the poly(ethylene-co-vinyl acetate (EVA materials to He, N2, O2, and CO2 are correlated with two polymer molecular structure parameters, that is, cohesive energy density (CED and fractional free volume (FFV, determined by the group contribution method. In our preceding paper, the attempt was made to approximate EVA permeability using a linear function of 1/FFV as predicted by the free volume theory. However, the deviations from this relationship appeared to be significant. In this paper, it is shown that permeation of gas molecules is controlled not only by free volume but also by the polymer cohesive energy. Moreover, the behavior of CO2 was found to differ significantly from that of other gases. In this instance, the correlation is much better when diffusivity instead of permeability is taken into account in a modified transport model.

  16. System for electronic transformation and geographic correlation of satellite television information. [cloud cover photography

    Science.gov (United States)

    Dubenskiy, V. P.; Nemkovskiy, B. L.; Rodionov, B. N.

    1974-01-01

    An electronic transformation and correlation system has been developed for the Meteor space weather system which provides transformation and scaling of the original picture, accounts for satellite flight altitude and inclinations of the optical axes of the transmitting devices, and simultaneously superposes the geographical coordinate grid on the transformed picture.

  17. Electronic Properties of Tin and Bismuth from Angular Correlation of Annihilation Photons

    DEFF Research Database (Denmark)

    Mogensen, O.E.; Trumpy, Georg

    1969-01-01

    ) deformed bismuth. For both metals, the single-crystal angular-correlation curves lie near to the free-electron parabola. The tin curves show more anisotropy than the bismuth curves. An important result is the clear anisotropy found in the high-momentum part of the curves—the tails—for both metals. Little...

  18. Decorrelation and fringe visibility: On the limiting behavior of varous electronic speckle pattern correlation interferometers

    DEFF Research Database (Denmark)

    Owner-Petersen, Mette

    1996-01-01

    I discuss the behavior of fringe formation in image-plane electronic speckle-pattern correlation interferometers as the limit of total decorrelation is approached. The interferometers are supposed to operate in the difference mode. The effect of decorrelation will be a decrease in fringe visibility...

  19. Electron Correlation Effects on the Longitudinal Polarizabilities and Second Hyperpolarizabilities of Polyenes: A Finite Field Study

    Directory of Open Access Journals (Sweden)

    Qingxu Li

    2014-01-01

    perturbation theory and coupled cluster with singles and doubles method. Calculations with density functional theory are also made to compare with wave-function based methods. Our study shows that electron correlation reduces linear longitudinal polarizability and enhances longitudinal second hyperpolarizability for short polyenes, but the effects decrease as the chain increases; choosing appropriate basis sets is important when quantitative results are required.

  20. A correlative optical microscopy and scanning electron microscopy approach to locating nanoparticles in brain tumors.

    Science.gov (United States)

    Kempen, Paul J; Kircher, Moritz F; de la Zerda, Adam; Zavaleta, Cristina L; Jokerst, Jesse V; Mellinghoff, Ingo K; Gambhir, Sanjiv S; Sinclair, Robert

    2015-01-01

    The growing use of nanoparticles in biomedical applications, including cancer diagnosis and treatment, demands the capability to exactly locate them within complex biological systems. In this work a correlative optical and scanning electron microscopy technique was developed to locate and observe multi-modal gold core nanoparticle accumulation in brain tumor models. Entire brain sections from mice containing orthotopic brain tumors injected intravenously with nanoparticles were imaged using both optical microscopy to identify the brain tumor, and scanning electron microscopy to identify the individual nanoparticles. Gold-based nanoparticles were readily identified in the scanning electron microscope using backscattered electron imaging as bright spots against a darker background. This information was then correlated to determine the exact location of the nanoparticles within the brain tissue. The nanoparticles were located only in areas that contained tumor cells, and not in the surrounding healthy brain tissue. This correlative technique provides a powerful method to relate the macro- and micro-scale features visible in light microscopy with the nanoscale features resolvable in scanning electron microscopy.

  1. Electron correlation in two-photon double ionization of helium from attosecond to FEL pulses

    Energy Technology Data Exchange (ETDEWEB)

    Collins, Lee [Los Alamos National Laboratory

    2009-01-01

    We investigate the role of electron correlation in the two-photon double ionization of helium for ultrashort pulses in the extreme ultraviolet (XUV) regime with durations ranging from a hundred attoseconds to a few femtoseconds. We perform time-dependent ab initio calculations for pulses with mean frequencies in the so-called 'sequential' regime ({Dirac_h}{omega} > 54.4 eV). Electron correlation induced by the time correlation between emission events manifests itself in the angular distribution of the ejected electrons, which strongly depends on the energy sharing between them. We show that for ultrashort pulses two-photon double ionization probabilities scale non-uniformly with pulse duration depending on the energy sharing between the electrons. Most interestingly we find evidence for an interference between direct ('nonsequential') and indirect ('sequential') double photoionization with intermediate shake-up states, the strength of which is controlled by the pulse duration. This observation may provide a route towards measuring the pulse duration of x-ray free-electron laser (XFEL) pulses.

  2. The effects of local correlations on the electronic structure of FeSe

    Science.gov (United States)

    Watson, Matthew; Kim, Timur; Haghighirad, Amir; Coldea, Amalia

    FeSe is structurally the simplest of Fe-based superconductors, but its complex and unique properties pose important theoretical questions. One important aspect of the physics of FeSe is the understanding of the strength and effects of electronic correlations. In order to explore this, we have performed angle-resolved photo-emission spectroscopy (ARPES) measurements on high quality bulk single crystals of FeSe over a wide range of binding energies, in different scattering geometries and with varying incident photon energies, analysing the quasiparticle renormalisations, scattering rates and degree of coherence. We find that FeSe exhibits moderately strong, orbital-dependent correlation effects which are understood to arise primarily due to local electron-electron interactions on the Fe sites. We conclude that electronic correlations constitute a key ingredient in understanding the electronic structure of FeSe. Part of this work was supported by EPSRC, UK (EP/I004475/1, EP/I017836/1). We thank Diamond Light Source for access to Beamline I05.

  3. Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems

    CERN Document Server

    Flick, Johannes; Ruggenthaler, Michael; Rubio, Angel

    2016-01-01

    In this work, we illustrate the recently introduced concept of the cavity Born-Oppenheimer approximation for correlated electron-nuclear-photon problems in detail. We demonstrate how an expansion in terms of conditional electronic and photon-nuclear wave functions accurately describes eigenstates of strongly correlated light-matter systems. For a GaAs quantum ring model in resonance with a photon mode we highlight how the ground-state electronic potential-energy surface changes the usual harmonic potential of the free photon mode to a dressed mode with a double-well structure. This change is accompanied by a splitting of the electronic ground-state density. For a model where the photon mode is in resonance with a vibrational transition, we observe in the excited-state electronic potential-energy surface a splitting from a single minimum to a double minimum. Furthermore, for a time-dependent setup, we show how the dynamics in correlated light-matter systems can be understood in terms of population transfer bet...

  4. Correlated micro-photoluminescence and electron microscopy studies of the same individual heterostructured semiconductor nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Todorovic, J; Van Helvoort, A T J [Department of Physics, Norwegian University of Science and Technology, NO-7491, Trondheim (Norway); Moses, A F; Karlberg, T; Olk, P; Dheeraj, D L; Fimland, B O; Weman, H, E-mail: a.helvoort@ntnu.no [Department of Electronics and Telecommunications, Norwegian University of Science and Technology, NO-7491, Trondheim (Norway)

    2011-08-12

    To correlate optical properties to structural characteristics, we developed a robust strategy for characterizing the same individual heterostructured semiconductor nanowires (NWs) by alternating low temperature micro-photoluminescence ({mu}-PL), low voltage scanning (transmission) electron microscopy and conventional transmission electron microscopy. The NWs used in this work were wurtzite GaAs core with zinc blende GaAsSb axial insert and AlGaAs radial shell grown by molecular beam epitaxy. The series of experiments demonstrated that high energy (200 kV) electrons are detrimental for the optical properties, whereas medium energy (5-30 kV) electrons do not affect the PL response. Thus, such medium energy electrons can be used to select NWs for correlated optical-structural studies prior to {mu}-PL or in NW device processing. The correlation between the three main {mu}-PL bands and crystal phases of different compositions, present in this heterostructure, is demonstrated for selected NWs. The positions where a NW fractures during specimen preparation can considerably affect the PL spectra of the NW. The effects of crystal-phase variations and lattice defects on the optical properties are discussed. The established strategy can be applied to other nanosized electro-optical materials, and other characterization tools can be incorporated into this routine.

  5. Measurement of tumor volumes of hepatocellular carcinoma (HCC) by computed tomography (CT). Correlation with several tumor markers

    Energy Technology Data Exchange (ETDEWEB)

    Yoneshima, Manabu; Sawabu, Norio; Toya, Daishu

    1984-09-01

    Tumor volumes of HCC were measured by CT using planimeter and the clinical value of this measurement was evaluated by comparing several tumor markers. Tumor volumes measured by CT roughly agreed with those measured by angiography. In some cases, volumes from ultrasonography were smaller than those from CT and angiography. Tumor volumes measured by CT correlated significantly with the levels of ..cap alpha..-fetoprotein (AFP) but didn't relate to the presence of hepatoma specific ..gamma..-GTP isoenzyme (novel ..gamma..-GTP) nor to the values and positivities of LAI assay. In small HCCs (<=30 cm/sup 3/), the presence of novel ..gamma..-GTP and the levels of AFP were significantly lower than for larger tumors of HCC, but LAI assay wasn't lower. The non-tumorous volumes and the ratio of the non-tumorous volume to the whole liver volume didn't relate to the tests of liver function except for the presence of ascites.

  6. Black Box Real-Time Transient Absorption Spectroscopy and Electron Correlation

    Science.gov (United States)

    Parkhill, John

    2017-06-01

    We introduce an atomistic, all-electron, black-box electronic structure code to simulate transient absorption (TA) spectra and apply it to simulate pyrazole and a GFP- chromophore derivative1. The method is an application of OSCF2, our dissipative exten- sion of time-dependent density-functional theory. We compare our simulated spectra directly with recent ultra-fast spectroscopic experiments. We identify features in the TA spectra to Pauli-blocking which may be missed without a first-principles model. An important ingredient in this method is the stationary-TDDFT correction scheme recently put forwards by Fischer, Govind, and Cramer which allows us to overcome a limitation of adiabatic TDDFT. We demonstrate that OSCF2 is able to reproduce the energies of bleaches and induced absorptions, as well as the decay of the transient spectrum, with only the molecular structure as input. We show that the treatment of electron correlation is the biggest hurdle for TA simulations, which motivates the second half of the talk a new method for realtime electron correlation. We continue to derive and propagate self-consistent electronic dynamics. Extending our derivation of OSCF2 to include electron correlation we obtain a non-linear correlated one-body equation of motion which corrects TDHF. Similar equations are known in quantum kinetic theory, but rare in electronic structure. We introduce approximations that stabilize the theory and reduce its computational cost. We compare the resulting dynamics with well-known exact and approximate theories showing improvements over TDHF. When propagated EE2 changes occupation numbers like exact theory, an important feature missing from TDHF or TDDFT. We introduce a rotating wave approximation to reduce the scaling of the model to O(N^4), and enable propagation on realistically large systems. The equation-of-motion does not rely on a pure-state model for the electronic state, and could be used to study the relationship between electron

  7. Micro through nanostructure investigations of polycrystalline CdTe: Correlations with processing and electronic structures

    Energy Technology Data Exchange (ETDEWEB)

    Levi, D.H.; Moutinho, H.R.; Hasoon, F.A.; Keyes, B.M.; Ahrenkiel, R.K.; Al-Jassim, M.; Kazmerski, L.L. [National Renewable Energy Lab., Golden, CO (United States); Birkmire, R.W. [Univ. of Delaware, Newark, DE (United States). Inst. of Energy Conversion

    1994-12-31

    This paper provides first-time correlations of the nanoscale physical structure with the macroscale electronic and optical properties of CdTe/CdS thin films for several standard deposition techniques. Atomic force microscopy (AFM) was used to determine the micro and nanostructures of polycrystalline CdTe thin films used in photovoltaic (PV) cell fabrication. Photoluminescence (PL) was used to determine band gap, relative defect density, and photoexcited carrier lifetime. Nanostructural features (nanograins), beyond the spatial resolution of conventional scanning electron microscopy (SEM), were observed and characterized in as-deposited CdTe. The correlations of the proximal probe measurements of the physical structure with the optically determined electronic properties were used to show the effects of the chemical and heat processing, directly and conclusively. A particularly striking effect with important implications for PV applications is the diffusion of sulfur across the CdTe/CdS interface during heat treatment.

  8. First principles electron-correlated calculations of optical absorption in magnesium clusters

    CERN Document Server

    Shinde, Ravindra

    2015-01-01

    In this paper we report the calculations of linear optical absorption spectra of various isomers of magnesium clusters Mg$_{n}$ (n=2--5) involving valence transitions, performed using the large-scale all-electron configuration interaction (CI) methodology. First, geometries of several low-lying isomers of each cluster were optimized at the coupled-cluster singles doubles (CCSD) level of theory. These geometries were subsequently employed to perform ground and excited state calculations on these systems using the multi-reference singles-doubles configuration-interaction (MRSDCI) approach, which includes electron correlation effects at a sophisticated level. Resultant CI wave functions were used to compute the optical absorption spectra within the electric-dipole approximation. Our results on magnesium dimer (Mg$_{2}$) isomer are in excellent agreement with the experiments as far as oscillator strengths, and excitation energies are concerned. Owing to a better description of electron-correlation effects, these ...

  9. 2012 CORRELATED ELECTRON SYSTEMS GRC AND GRS, JUNE 23-29, 2012

    Energy Technology Data Exchange (ETDEWEB)

    Kivelson, Steven

    2012-06-29

    The 2012 Gordon Conference on Correlated Electron Systems will present cutting-edge research on emergent properties arising from strong electronic correlations. While we expect the discussion at the meeting to be wide-ranging, given the breadth of the title subject matter, we have chosen several topics to be the particular focus of the talks. These are New Developments in Single and Bilayer Graphene, Topological States of Matter, including Topological Insulators and Spin Liquids, the Interplay Between Magnetism and Unconventional Superconductivity, and Quantum Critical Phenomena in Metallic Systems. We also plan to have shorter sessions on Systems Far From Equilibrium, Low Dimensional Electron Fluids, and New Directions (which will primarily focus on new experimental methodologies and their interpretation).

  10. Correlated fluorescence and 3D electron microscopy with high sensitivity and spatial precision

    Science.gov (United States)

    Kukulski, Wanda; Schorb, Martin; Welsch, Sonja; Picco, Andrea

    2011-01-01

    Correlative electron and fluorescence microscopy has the potential to elucidate the ultrastructural details of dynamic and rare cellular events, but has been limited by low precision and sensitivity. Here we present a method for direct mapping of signals originating from ∼20 fluorescent protein molecules to 3D electron tomograms with a precision of less than 100 nm. We demonstrate that this method can be used to identify individual HIV particles bound to mammalian cell surfaces. We also apply the method to image microtubule end structures bound to mal3p in fission yeast, and demonstrate that growing microtubule plus-ends are flared in vivo. We localize Rvs167 to endocytic sites in budding yeast, and show that scission takes place halfway through a 10-s time period during which amphiphysins are bound to the vesicle neck. This new technique opens the door for direct correlation of fluorescence and electron microscopy to visualize cellular processes at the ultrastructural scale. PMID:21200030

  11. How dose sparing of cardiac structures correlates with in-field heart volume and sternal displacement.

    Science.gov (United States)

    Kim, Taeho; Reardon, Kelli; Trifiletti, Daniel M; Geesey, Constance; Sukovich, Kaitlyn; Crandley, Edwin; Read, Paul W; Wijesooriya, Krishni

    2016-11-08

    Cardiac irradiation increases the risk of coronary artery disease in patients with left-sided breast cancer. Techniques exist to reduce cardiac irradiation, but the optimum technique depends on individual patient anatomy and physiology. We investigated the correlation of delta heart volume in field (dHVIF) and sternal excursion with dose sparing in heart and left anterior descending artery (LAD) to develop quantitative predictive models for expected dose to heart and LAD. A treatment planning study was performed on 97 left-breast cancer patients who underwent whole breast radiotherapy (prescription dose = 50 Gy) under deep inspiratory breath hold (DIBH). Two CT datasets, free breathing (FB) and DIBH, were utilized for treatment planning and for determination of the internal anatomy-based DIBH amplitude. The mean heart and LAD dose were compared between FB and DIBH plans and dose to the heart and LAD as a function of dHVIF and sternal excursion were determined. The [Average (STD); Range] mean heart doses from free breathing and DIBH are [120.5(65.2); 28.9 ~ 393.8] cGy and [67.5(25.1); 19.7 ~ 145.6] cGy, respectively. The mean LAD doses from free breathing and DIBH are [571.0(582.2); 42.2 ~ 2332.2] cGy and [185.9(127.0); 41.2 ~ 898.4] cGy, respectively. The mean dose reductions with DIBH are [53.1(50.6); -15.4 ~ 295.1] cGy for the heart and [385.1(513.4); -0.6 ~ 2105.8] cGy for LAD. Percent mean dose reductions to the heart and LAD with DIBH are 44% (p < 0.0001) and 67% (p < 0.0001), respectively, compared to FB. The dHVIF mean dose reduction correlation is 8.1 cGy/cc for the heart and 81.6 cGy/cc for LAD (with linear trend and y intercept: 26.0 cGy for the heart, 109.1 cGy for LAD). DIBH amplitude using sternal position was [1.3(.48); .38 ~ 2.5] cm. The DIBH amplitude mean dose reduction correlation is 14 cGy/cm for the heart and 212cGy/cm for LAD (with linear trend with y intercept: 35.6 cGy for the heart, 102.4 cGy for LAD). The strong correlation of dose sparing

  12. Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules.

    Science.gov (United States)

    Liu, C; Liu, J; Yao, Y X; Wu, P; Wang, C Z; Ho, K M

    2016-10-11

    We recently proposed the correlation matrix renormalization (CMR) theory to treat the electronic correlation effects [Phys. Rev. B 2014, 89, 045131 and Sci. Rep. 2015, 5, 13478] in ground state total energy calculations of molecular systems using the Gutzwiller variational wave function (GWF). By adopting a number of approximations, the computational effort of the CMR can be reduced to a level similar to Hartree-Fock calculations. This paper reports our recent progress in minimizing the error originating from some of these approximations. We introduce a novel sum-rule correction to obtain a more accurate description of the intersite electron correlation effects in total energy calculations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.

  13. Cohesive properties of (Cu,Ni)-(In,Sn) intermetallics: Database, electron-density correlations and interpretation of bonding trends

    Science.gov (United States)

    Ramos, S. B.; González Lemus, N. V.; Cabeza, G. F.; Fernández Guillermet, A.

    2016-06-01

    This paper presents a systematic and comparative study of the composition and volume dependence of the cohesive properties for a large group of Me-X intermetallic phases (IPs) with Me=Cu,Ni and X=In,Sn, which are of interest in relation with the design of lead-free soldering (LFS) alloys. The work relies upon a database with total-energy versus volume information developed by using projected augmented waves (PAW) calculations. In previous papers by the current authors it was shown that these results account satisfactorily for the direct and indirect experimental data available. In the present work, the database is further expanded to investigate the composition dependence of the volume (V0), and the composition and volume dependence of the bulk modulus (B0) and cohesive energy (Ecoh). On these bases, an analysis is performed of the systematic effects of replacing Cu by Ni in several Me-X phases (Me=Cu,Ni and X=In,Sn) reported as stable and metastable, as well as various hypothetical compounds involved in the thermodynamic modeling of IPs using the Compound-Energy Formalism. Moreover, it is shown that the cohesion-related quantities (B0/V0)½ and (Ecoh½/V0) can be correlated with a parameter expressing the number of valence electrons per unit volume. These findings are compared in detail with related relations involving the Miedema empirical electron density at the boundary of the Wigner-Seitz cell. In view of the co-variation of the cohesive properties, Ecoh is selected as a key property and its composition and structure dependence is examined in terms of a theoretical view of the bonding which involves the hybridization of the d-states of Cu or Ni with the s and p-states of In or Sn, for this class of compounds. In particular, a comparative analysis is performed of the DOS of various representative, iso-structural Me-X compounds. Various effects of relevance to understand the consequences of replacing Cu by Ni in LFS alloys are highlighted and explained

  14. Can X-ray constrained Hartree-Fock wavefunctions retrieve electron correlation?

    Science.gov (United States)

    Genoni, Alessandro; Dos Santos, Leonardo H R; Meyer, Benjamin; Macchi, Piero

    2017-03-01

    The X-ray constrained wavefunction (XC-WF) method proposed by Jayatilaka [Jayatilaka & Grimwood (2001) ▸, Acta Cryst. A57, 76-86] has attracted much attention because it represents a possible third way of theoretically studying the electronic structure of atoms and molecules, combining features of the more popular wavefunction- and DFT-based approaches. In its original formulation, the XC-WF technique extracts statistically plausible wavefunctions from experimental X-ray diffraction data of molecular crystals. A weight is used to constrain the pure Hartree-Fock solution to the observed X-ray structure factors. Despite the wavefunction being a single Slater determinant, it is generally assumed that its flexibility could guarantee the capture, better than any other experimental model, of electron correlation effects, absent in the Hartree-Fock Hamiltonian but present in the structure factors measured experimentally. However, although the approach has been known for long time, careful testing of this fundamental hypothesis is still missing. Since a formal demonstration is impossible, the validation can only be done heuristically and, to accomplish this task, X-ray constrained Hartree-Fock calculations have been performed using structure factor amplitudes computed at a very high correlation level (coupled cluster) for selected molecules in isolation, in order to avoid the perturbations due to intermolecular interactions. The results show that a single-determinant XC-WF is able to capture the electron correlation effects only partially. The largest amount of electron correlation is extracted when: (i) a large external weight is used (much larger than what has normally been used in XC-WF calculations using experimental data); and (ii) the high-order reflections, which carry less information on the electron correlation, are down-weighted (or even excluded), otherwise they would bias the fitting towards the unconstrained Hartree-Fock wavefunction.

  15. Can X-ray constrained Hartree–Fock wavefunctions retrieve electron correlation?

    Directory of Open Access Journals (Sweden)

    Alessandro Genoni

    2017-03-01

    Full Text Available The X-ray constrained wavefunction (XC-WF method proposed by Jayatilaka [Jayatilaka & Grimwood (2001, Acta Cryst. A57, 76–86] has attracted much attention because it represents a possible third way of theoretically studying the electronic structure of atoms and molecules, combining features of the more popular wavefunction- and DFT-based approaches. In its original formulation, the XC-WF technique extracts statistically plausible wavefunctions from experimental X-ray diffraction data of molecular crystals. A weight is used to constrain the pure Hartree–Fock solution to the observed X-ray structure factors. Despite the wavefunction being a single Slater determinant, it is generally assumed that its flexibility could guarantee the capture, better than any other experimental model, of electron correlation effects, absent in the Hartree–Fock Hamiltonian but present in the structure factors measured experimentally. However, although the approach has been known for long time, careful testing of this fundamental hypothesis is still missing. Since a formal demonstration is impossible, the validation can only be done heuristically and, to accomplish this task, X-ray constrained Hartree–Fock calculations have been performed using structure factor amplitudes computed at a very high correlation level (coupled cluster for selected molecules in isolation, in order to avoid the perturbations due to intermolecular interactions. The results show that a single-determinant XC-WF is able to capture the electron correlation effects only partially. The largest amount of electron correlation is extracted when: (i a large external weight is used (much larger than what has normally been used in XC-WF calculations using experimental data; and (ii the high-order reflections, which carry less information on the electron correlation, are down-weighted (or even excluded, otherwise they would bias the fitting towards the unconstrained Hartree–Fock wavefunction.

  16. Can X-ray constrained Hartree–Fock wavefunctions retrieve electron correlation?

    Science.gov (United States)

    Genoni, Alessandro; Dos Santos, Leonardo H. R.; Meyer, Benjamin; Macchi, Piero

    2017-01-01

    The X-ray constrained wavefunction (XC-WF) method proposed by Jayatilaka [Jayatilaka & Grimwood (2001) ▸, Acta Cryst. A57, 76–86] has attracted much attention because it represents a possible third way of theoretically studying the electronic structure of atoms and molecules, combining features of the more popular wavefunction- and DFT-based approaches. In its original formulation, the XC-WF technique extracts statistically plausible wavefunctions from experimental X-ray diffraction data of molecular crystals. A weight is used to constrain the pure Hartree–Fock solution to the observed X-ray structure factors. Despite the wavefunction being a single Slater determinant, it is generally assumed that its flexibility could guarantee the capture, better than any other experimental model, of electron correlation effects, absent in the Hartree–Fock Hamiltonian but present in the structure factors measured experimentally. However, although the approach has been known for long time, careful testing of this fundamental hypothesis is still missing. Since a formal demonstration is impossible, the validation can only be done heuristically and, to accomplish this task, X-ray constrained Hartree–Fock calculations have been performed using structure factor amplitudes computed at a very high correlation level (coupled cluster) for selected molecules in isolation, in order to avoid the perturbations due to intermolecular interactions. The results show that a single-determinant XC-WF is able to capture the electron correlation effects only partially. The largest amount of electron correlation is extracted when: (i) a large external weight is used (much larger than what has normally been used in XC-WF calculations using experimental data); and (ii) the high-order reflections, which carry less information on the electron correlation, are down-weighted (or even excluded), otherwise they would bias the fitting towards the unconstrained Hartree–Fock wavefunction. PMID:28250952

  17. Quantum Interferometry and Correlated Two-Electron Wave-Packet Observation in Helium

    CERN Document Server

    Ott, Christian; Raith, Philipp; Meyer, Kristina; Laux, Martin; Zhang, Yizhu; Hagstotz, Steffen; Ding, Thomas; Heck, Robert; Pfeifer, Thomas

    2012-01-01

    The concerted motion of two or more bound electrons governs atomic and molecular non-equilibrium processes and chemical reactions. It is thus a long-standing scientific dream to measure the dynamics of two bound correlated electrons in the quantum regime. Quantum wave packets were previously observed for single-active electrons on their natural attosecond timescales. However, at least two active electrons and a nucleus are required to address the quantum three-body problem. This situation is realized in the helium atom, but direct time-resolved observation of two-electron wave-packet motion remained an unaccomplished challenge. Here, we measure a 1.2-femtosecond quantum beating among low-lying doubly-excited states in helium to evidence a correlated two-electron wave packet. Our experimental method combines attosecond transient-absorption spectroscopy at unprecedented high spectral resolution (20 meV near 60 eV) with an intensity-tuneable visible laser field to couple the quantum states from the perturbative ...

  18. Late swallowing dysfunction and dysphagia after radiotherapy for pharynx cancer: frequency, intensity and correlation with dose and volume parameters

    DEFF Research Database (Denmark)

    Jensen, Kenneth; Lambertsen, Karin; Grau, Cai

    2007-01-01

    sphincter resulted in a low risk of aspiration. DISCUSSION: Both subjective and objective swallowing problems were frequent and severe after radiotherapy for pharynx cancer. Swallowing dysfunction was correlated with dose and volume parameters of the upper aerodigestive tract. Udgivelsesdato: 2007-Oct...... function after radiotherapy and examine its correlation with irradiated volume and dose. PATIENTS AND METHODS: All recurrence free patients treated for pharynx cancer with radical radiotherapy at our institution, between 1998 and 2002, were invited to participate, 35 (55% of eligible) agreed. Patients were...... in 88%, penetration in 59% and aspiration in 18% of patients. Several significant correlations were found between both subjective and objective swallowing problems and DVH parameters of the upper aerodigestive tract. Doses less than 60 Gy to the supraglottic region, the larynx and upper esophageal...

  19. Experimental correlation of nitroxide recollision spin exchange with free volume and compressibility in alkane and aromatic compounds.

    Science.gov (United States)

    Kurban, Mark R

    2009-03-14

    Diffusion of perdeuterated tempone (PDT) in various nonpolar hydrocarbon solvents on both the large and microscopic scales is examined through electron paramagnetic resonance spectroscopy. Spectral line broadening and hyperfine spacing are measured in order to extract both the Heisenberg spin-exchange rate as well as the average recollision times between spin-probe pairs. Probe recollision is responsible for a linear component to the dependence of the line shift on spectral broadening which has been identified in recent years. The present study extends the work of a previous paper by Kurban et al. [J. Chem. Phys. 129, 064501 (2008)], in which it was reported that recollision rates for PDT formed a common curve across n-alkanes when plotted with respect to free volume and to isothermal compressibility. It is now found that such common curves occur within distinct chemical families, in particular, the alkane and aromatic groups. Within each chemical family, the spin probe recollision rate correlates with free volume and compressibility independently of the geometry of the particular solvent. All solvents show significantly enhanced recollisional diffusion over the Stokes-Einstein (SE) prediction at high temperatures. The spin-exchange rate forms a common curve with respect to T/eta for all alkanes except cyclohexane and another common curve in all three aromatic compounds. It is reasoned that although all spin-exchange rates are near to the SE prediction, the semblance of hydrodynamic behavior is superficial and arises incidentally from mathematical cancellation of terms in a generalized diffusion coefficient. As a collision pair coexists for a time within a solvation shell, the recollision time places a lower limit on the lifetime of the solvent cage. Although molecular dynamics simulations conducted thus far have yielded cage lifetimes lower than the measured recollision times, this is attributable to the fact that such simulations have mostly examined cage

  20. Experimental correlation of nitroxide recollision spin exchange with free volume and compressibility in alkane and aromatic compounds

    Science.gov (United States)

    Kurban, Mark R.

    2009-03-01

    Diffusion of perdeuterated tempone (PDT) in various nonpolar hydrocarbon solvents on both the large and microscopic scales is examined through electron paramagnetic resonance spectroscopy. Spectral line broadening and hyperfine spacing are measured in order to extract both the Heisenberg spin-exchange rate as well as the average recollision times between spin-probe pairs. Probe recollision is responsible for a linear component to the dependence of the line shift on spectral broadening which has been identified in recent years. The present study extends the work of a previous paper by Kurban et al. [J. Chem. Phys. 129, 064501 (2008)], in which it was reported that recollision rates for PDT formed a common curve across n-alkanes when plotted with respect to free volume and to isothermal compressibility. It is now found that such common curves occur within distinct chemical families, in particular, the alkane and aromatic groups. Within each chemical family, the spin probe recollision rate correlates with free volume and compressibility independently of the geometry of the particular solvent. All solvents show significantly enhanced recollisional diffusion over the Stokes-Einstein (SE) prediction at high temperatures. The spin-exchange rate forms a common curve with respect to T /η for all alkanes except cyclohexane and another common curve in all three aromatic compounds. It is reasoned that although all spin-exchange rates are near to the SE prediction, the semblance of hydrodynamic behavior is superficial and arises incidentally from mathematical cancellation of terms in a generalized diffusion coefficient. As a collision pair coexists for a time within a solvation shell, the recollision time places a lower limit on the lifetime of the solvent cage. Although molecular dynamics simulations conducted thus far have yielded cage lifetimes lower than the measured recollision times, this is attributable to the fact that such simulations have mostly examined cage

  1. The extent of the perihemorrhagic perfusion zone correlates with hematoma volume in patients with lobar intracerebral hemorrhage

    Energy Technology Data Exchange (ETDEWEB)

    Beseoglu, Kerim; Etminan, Nima; Steiger, Hans-Jakob; Haenggi, Daniel [Heinrich-Heine-Universitaet Duesseldorf, Department of Neurosurgery, Medical Faculty, Duesseldorf (Germany); Turowski, Bernd [Heinrich-Heine-Universitaet Duesseldorf, Department of Diagnostic and Interventional Radiology, Medical Faculty, Duesseldorf (Germany)

    2014-07-15

    Existing data on perfusion imaging assumes the perihemorrhagic zone (PHZ) in patients with intracerebral hemorrhage (ICH) to be size steady. This study investigates the size of the perihemorrhagic zone (PHZ) in patients with lobar ICH in relation to hematoma volume during the course of treatment using perfusion CT (PCT). The present analysis is based on a previously reported cohort of 20 patients undergoing surgical evacuation for lobar SICH, with pre- and early postoperative PCT scanning. Time to peak of the residue function (T{sub max}) was measured based on the 360 cortical banding method and singular value decomposition. The size of PHZ was determined before and after treatment and correlated with hematoma volume. Preoperative mean hematoma volume constituted 63.0 ml (interquartile ranges (IQR) 39.7-99.4 ml), which correlated significantly (r = 0.563, p = 0.010) with mean PHZ size (5.67 cm, IQR 5.44-8.17 cm). Following a surgical hematoma evacuation, mean hematoma volume was reduced to 2.5 ml IQR 0.0-9.5 ml, which also resulted in a significant reduction of PHZ size to 0.45 cm(IQR 0.0-1.36 cm; p < 0.001). There was no association between postoperative hematoma volume and size of the PHZ. Our findings illustrate that the extent of the PHZ cannot be generally assumed to be constant in size and that this differs significantly following hematoma reduction in patients with space occupying lobar SICH. (orig.)

  2. PREFACE: International Conference on Strongly Correlated Electron Systems 2014 (SCES2014)

    Science.gov (United States)

    2015-03-01

    The 2014 International Conference on Strongly Correlated Electron Systems (SCES) was held in Grenoble from the 7th to 11th of July on the campus of the University of Grenoble. It was a great privilege to have the conference in Grenoble after the series of meetings in Sendai (1992), San Diego (1993), Amsterdam (1994), Goa (1995), Zürich (1996), Paris (1998), Nagano (1999), Ann Arbor (2001), Krakow (2002), Karlsruhe (2004), Vienna (2005), Houston (2007), Buzios (2008), Santa Fe (2010), Cambridge (2011) and Tokyo (2013). Every three years, SCES joins the triennial conference on magnetism ICM. In 2015, ICM will take place in Barcelona. The meeting gathered an audience of 875 participants who actively interacted inside and outside of conference rooms. A large number of posters (530) was balanced with four parallel oral sessions which included 86 invited speakers and 141 short oral contributions. A useful arrangement was the possibility to put poster presentations on the website so participants could see them all through the conference week. Each morning two plenary sessions were held, ending on Friday with experimental and theoretical summaries delivered by Philipp Gegenwart (Augsburg) and Andrew Millis (Columbia). The plenary sessions were given by Gabriel Kotliar (Rutgers), Masashi Kawasaki (Tokyo), Jennifer Hoffman (Harvard), Mathias Vojta (Dresden), Ashvin Vishwanath (Berkeley), Andrea Cavalleri (Hamburg), Marc-Henri Julien (Grenoble), Neil Mathur (Cambridge), Giniyat Khaliullin (Stuttgart), and Toshiro Sakakibara (Tokyo). The parallel oral sessions were prepared by 40 symposium organizers selected by the chairman (Antoine Georges) and co-chairman (Kamran Behnia) of the Program Committee with the supplementary rule that speakers had not delivered an invited talk at the previous SCES conference held in 2013 in Tokyo. Special attention was given to help young researchers via grants to 40 overseas students. Perhaps due to the additional possibility of cheap

  3. Ground state of the quasi-1D correlated electronic system BaVS{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Foury-Leylekian, Pascale, E-mail: pascale.foury@u-psud.fr [Laboratoire de Physique des Solides, UMR 8502, CNRS, Universite Paris-Sud, F- 91405, Orsay Cedex (France); Leininger, Philippe [Max-Planck-Insitut furFestkoerperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany); Ilakovac, Vita [LCP-MR, Universite Pierre et Marie Curie, UMR 7614, CNRS, F-75321 Paris, France and Universite Cergy-Pontoise, F-95031, Cergy-Pontoise (France); Joly, Yves [Institut Neel, CNRS-UJF, BP 166, F-38042 Grenoble Cedex 9 (France); Bernu, Sylvain; Fagot, Sebastien; Pouget, Jean-Paul [Laboratoire de Physique des Solides, UMR 8502, CNRS, Universite Paris-Sud, F- 91405, Orsay Cedex (France)

    2012-06-01

    In this paper we review the salient features of the different instabilities exhibited by the quasi-1D system BaVS{sub 3} and show that there is a subtle interplay between the different phases stabilized. The analysis of the Peierls instability shows that the mobile dz Superscript-Two electrons are more localized than calculated because of their strong correlation with the localized e(t{sub 2g}) electrons. The complex AF magnetic structure of BaVS{sub 3} incorporates the magnetization of the e(t{sub 2g}) electrons with the Peierls pairing of the dz Superscript-Two electrons into magnetic singlets. Finally, we propose that the zig-zag disorder remaining after an incomplete orthorhombic phase transition could change the sign of the magnetic coupling and thus help to stabilize the canted ferromagnetism observed in non stoichiometric BaVS{sub 3-{delta}} and Sr and Ba substituted compounds.

  4. Correlation between electron-irradiation defects and applied stress in graphene: A molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Kida, Shogo; Yamamoto, Masaya; Kawata, Hiroaki; Hirai, Yoshihiko; Yasuda, Masaaki, E-mail: yasuda@pe.osakafu-u.ac.jp [Department of Physics and Electronics, Osaka Prefecture University, Sakai, Osaka 599-8531 (Japan); Tada, Kazuhiro [Department of Electrical and Control Systems Engineering, National Institute of Technology, Toyama College, Toyama 939-8630 (Japan)

    2015-09-15

    Molecular dynamics (MD) simulations are performed to study the correlation between electron irradiation defects and applied stress in graphene. The electron irradiation effect is introduced by the binary collision model in the MD simulation. By applying a tensile stress to graphene, the number of adatom-vacancy (AV) and Stone–Wales (SW) defects increase under electron irradiation, while the number of single-vacancy defects is not noticeably affected by the applied stress. Both the activation and formation energies of an AV defect and the activation energy of an SW defect decrease when a tensile stress is applied to graphene. Applying tensile stress also relaxes the compression stress associated with SW defect formation. These effects induced by the applied stress cause the increase in AV and SW defect formation under electron irradiation.

  5. Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines

    Science.gov (United States)

    Monserrat, Bartomeu

    2016-03-01

    A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space along the recently introduced thermal lines. Using the G0W0 approximation, the temperature dependence of the direct gaps of diamond, silicon, lithium fluoride, magnesium oxide, and titanium dioxide is calculated. Within the proposed formalism, a single calculation at each temperature of interest is sufficient to obtain results of the same accuracy as in alternative, more expensive methods. It is shown that many-body contributions beyond semilocal density functional theory modify the electron-phonon coupling strength by almost 50 % in diamond, silicon, and titanium dioxide, but by less than 5 % in lithium flouride and magnesium oxide. The results reveal a complex picture regarding the validity of semilocal functionals for the description of electron-phonon coupling.

  6. Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs

    Science.gov (United States)

    Filatov, Michael; Liu, Fang; Kim, Kwang S.; Martínez, Todd J.

    2016-12-01

    The spin-restricted ensemble-referenced Kohn-Sham (REKS) method is based on an ensemble representation of the density and is capable of correctly describing the non-dynamic electron correlation stemming from (near-)degeneracy of several electronic configurations. The existing REKS methodology describes systems with two electrons in two fractionally occupied orbitals. In this work, the REKS methodology is extended to treat systems with four fractionally occupied orbitals accommodating four electrons and self-consistent implementation of the REKS(4,4) method with simultaneous optimization of the orbitals and their fractional occupation numbers is reported. The new method is applied to a number of molecular systems where simultaneous dissociation of several chemical bonds takes place, as well as to the singlet ground states of organic tetraradicals 2,4-didehydrometaxylylene and 1,4,6,9-spiro[4.4]nonatetrayl.

  7. Nuclear quantum and electronic exchange-correlation effects on the high pressure phase diagram of lithium

    Science.gov (United States)

    Clay, Raymond; Morales, Miguel; Bonev, Stanimir

    Lithium at ambient conditions is the simplest alkali metal and exhibits textbook nearly-free electron character. However, increased core/valence electron overlap under compression leads to surprisingly complex behavior. Dense lithium is known to posses a maximum in the melting line, a metal to semiconductor phase transition around 80GPa, reemergent metallicity around 120GPa, and low coordination solid and liquid phases. In addition to its complex electronic structure at high pressure, the atomic mass of lithium is low enough that nuclear quantum effects could have a nontrivial impact on its phase diagram. Through a combination of density functional theory based path-integral and classical molecular dynamics simulations, we have investigated the impact of both nuclear quantum effects and anharmonicity on the melting line and solid phase boundaries. Additionally, we have determined the robustness of previously predicted tetrahedral clustering in the dense liquid to the inclusion of nuclear quantum effects and approximate treatment of electronic exchange-correlation effects.

  8. Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities

    Science.gov (United States)

    Yang, Yang; Brorsen, Kurt R.; Culpitt, Tanner; Pak, Michael V.; Hammes-Schiffer, Sharon

    2017-09-01

    Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation (epc) functionals that produce even qualitatively accurate proton densities. Herein an electron-proton correlation functional, epc17, is derived analogously to the Colle-Salvetti formalism for electron correlation and is implemented within the nuclear-electronic orbital (NEO) framework. The NEO-DFT/epc17 method produces accurate proton densities efficiently and is promising for diverse applications.

  9. A Statistical Correlation Between Low L-shell Electrons Measured by NOAA Satellites and Strong Earthquakes

    Science.gov (United States)

    Fidani, C.

    2015-12-01

    More than 11 years of the Medium Energy Protons Electrons Detector data from the NOAA polar orbiting satellites were analyzed. Significant electron counting rate fluctuations were evidenced during geomagnetic quiet periods by using a set of adiabatic coordinates. Electron counting rates were compared to earthquakes by defining a seismic event L-shell obtained radially projecting the epicenter geographical positions to a given altitude. Counting rate fluctuations were grouped in every satellite semi-orbit together with strong seismic events and these were chosen with the L-shell coordinates close to each other. Electron data from July 1998 to December 2011 were compared for nearly 1,800 earthquakes with magnitudes larger than or equal to 6, occurring worldwide. When considering 30 - 100 keV energy channels by the vertical NOAA telescopes and earthquake epicenter projections at altitudes greater that 1,300 km, a 4 sigma correlation appeared where time of particle precipitations Tpp occurred 2 - 3 hour prior time of large seismic events Teq. This was in physical agreement with different correlation times obtained from past studies that considered particles with greater energies. The correlation suggested a 4-8 hour advance in preparedness of strong earthquakes influencing the ionosphere. Considering this strong correlation between earthquakes and electron rate fluctuations, and the hypothesis that such fluctuations originated with magnetic disturbances generated underground, a small scale experiment with low cost at ground level is advisable. Plans exists to perform one or more unconventional experiments around an earthquake affected area by private investor in Italy.

  10. Low-loss polysilicon waveguides fabricated in an emulated high-volume electronics process.

    Science.gov (United States)

    Orcutt, Jason S; Tang, Sanh D; Kramer, Steve; Mehta, Karan; Li, Hanqing; Stojanović, Vladimir; Ram, Rajeev J

    2012-03-26

    We measure end-of-line polysilicon waveguide propagation losses of ~6-15 dB/cm across the telecommunication O-, E-, S-, C- and L-bands in a process representative of high-volume product integration. The lowest loss of 6.2 dB/cm is measured at 1550 nm in a polysilicon waveguide with a 120 nm x 350 nm core geometry. The reported waveguide characteristics are measured after the thermal cycling of the full CMOS electronics process that results in a 32% increase in the extracted material loss relative to the as-crystallized waveguide samples. The measured loss spectra are fit to an absorption model using defect state parameters to identify the dominant loss mechanism in the end-of-line and as-crystallized polysilicon waveguides.

  11. Predictability and Market Efficiency in Agricultural Futures Markets: a Perspective from Price-Volume Correlation Based on Wavelet Coherency Analysis

    Science.gov (United States)

    He, Ling-Yun; Wen, Xing-Chun

    2015-12-01

    In this paper, we use a time-frequency domain technique, namely, wavelet squared coherency, to examine the associations between the trading volumes of three agricultural futures and three different forms of these futures' daily closing prices, i.e. prices, returns and volatilities, over the past several years. These agricultural futures markets are selected from China as a typical case of the emerging countries, and from the US as a representative of the developed economies. We investigate correlations and lead-lag relationships between the trading volumes and the prices to detect the predictability and efficiency of these futures markets. The results suggest that the information contained in the trading volumes of the three agricultural futures markets in China can be applied to predict the prices or returns, while that in US has extremely weak predictive power for prices or returns. We also conduct the wavelet analysis on the relationships between the volumes and returns or volatilities to examine the existence of the two "stylized facts" proposed by Karpoff [J. M. Karpoff, The relation between price changes and trading volume: A survey, J. Financ. Quant. Anal.22(1) (1987) 109-126]. Different markets in the two countries perform differently in reproducing the two stylized facts. As the wavelet tools can decode nonlinear regularities and hidden patterns behind price-volume relationship in time-frequency space, different from the conventional econometric framework, this paper offers a new perspective into the market predictability and efficiency.

  12. Kidney volume correlates with tumor diameter in renal cell carcinoma and is associated with histological poor prognostic features.

    Science.gov (United States)

    Hayes, Brian D; Finn, Stephen P

    2014-02-01

    We aimed to correlate kidney volume (KV) in renal cell carcinoma nephrectomy specimens with tumor diameter (TD), macroscopic growth pattern, and histological features associated with poor prognosis. Histopathology reports, macroscopic specimen photographs, and selected glass slides were retrospectively reviewed. KV was approximated to the volume of an ellipsoid. A total of 273 specimens were identified with median KV 245 cm(3). Kidneys larger than this contained larger tumors (7.5 vs 4.5 cm). KV was significantly greater in tumors of high grade, involving perinephric fat, exhibiting venous invasion, and involving renal sinus. There was a robust linear correlation between KV and TD (r = 0.602) and a weaker correlation between kidney diameter (KD) and TD (r = 0.53). In pT1 tumors, KV (r = 0.40) also correlated better with TD than did KD (r = 0.27). By multiple regression analysis, both TD and venous invasion independently predicted both KD (R (2) = 38.27%) and KV (R (2) = 51.97%). KV and KD correlate well with TD and histopathological features of aggressiveness, although KD correlates better overall and in the pT1 subset.

  13. Structural correlates of trait anxiety: reduced thickness in medial orbitofrontal cortex accompanied by volume increase in nucleus accumbens.

    Science.gov (United States)

    Kühn, Simone; Schubert, Florian; Gallinat, Jürgen

    2011-11-01

    Structural deficiencies within the medial prefrontal cortex have been shown in anxiety-related psychiatric disorders such as panic disorder, post traumatic stress disorder and obsessive compulsive disorder. In healthy subjects, trait anxiety as the individual's disposition to experience anxiety-relevant feelings or thoughts has been shown to be a risk factor for psychiatric disorders. We aimed at exploring the structural correlates of trait anxiety in normal participants. We acquired high-resolution MRI scans from 34 subjects and used FreeSurfer to obtain a measure of cortical thickness. We correlated cortical thickness with self-rated trait anxiety in a whole brain analysis. Automatic subcortical segmentations of the FreeSurfer pipeline were used to relate nucleus accumbens (NAcc) and amygdala volume to trait anxiety. Trait anxiety was negatively correlated with cortical thickness in the right medial orbitofrontal cortex (mOFC) and positively correlated with the bilateral volume of NAcc. Cortical thickness measures extracted from mOFC were negatively associated with the volume of left NAcc. Since, like in anxiety-related psychiatric disorders, in the healthy sample studied here, trait anxiety was associated with a reduction of cortical thickness in mOFC we suggest that this thinning is a structural precondition rather than a consequence of psychiatric illnesses. Copyright © 2011 Elsevier B.V. All rights reserved.

  14. Correlated electron dynamics and memory in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Thiele, Mark

    2009-07-28

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  15. Micro through nanostructure investigations of polycrystalline CdTe. Correlations with processing and electronic structures

    Energy Technology Data Exchange (ETDEWEB)

    Levi, D.H.; Moutinho, H.R.; Hasoon, F.S.; Keyes, B.M.; Ahrenkiel, R.K.; Al-Jassim, M.; Kazmerski, L.L. [National Renewable Energy Laboratory, Golden, CO (United States); Birkmire, R.W. [Institute of Energy Conversion, University of Delaware, Newark, DW (United States)

    1996-06-10

    This paper provides first-time correlations of the nanoscale physical structure with the macroscale electronic and optical properties of CdTe/CdS thin films for several standard deposition techniques. Atomic force microscopy (AFM) was used to determine the micro and nanostructures of polycrystalline CdTe thin films used in photovoltaic (PV) cell fabrication. Photoluminescence (PL) was used to determine band gap, relative defect density, and photoexcited carrier lifetime. Cross-sectional scanning tunneling microscopy (STM) was used to determine the nanoscale electronic properties. Nanostructural features (nanograins), beyond the spatial resolution of conventional scanning electron microscopy (SEM), were observed and characterized in as-deposited CdTe. The correlations of the proximal probe measurements of the physical and electronic structure with the optically determined electronic properties were used to show the effects of the chemical and heat processing, directly and conclusively. A particularly striking effect with important implications for PV applications is the diffusion of sulfur across the CdTe/CdS interface during heat treatment

  16. Do skeletal cephalometric characteristics correlate with condylar volume, surface and shape? A 3D analysis

    Directory of Open Access Journals (Sweden)

    Saccucci Matteo

    2012-05-01

    Full Text Available Abstract Objective The purpose of this study was to determine the condylar volume in subjects with different mandibular divergence and skeletal class using cone-beam computed tomography (CBCT and analysis software. Materials and methods For 94 patients (46 females and 48 males; mean age 24.3 ± 6.5 years, resultant rendering reconstructions of the left and right temporal mandibular joints (TMJs were obtained. Subjects were then classified on the base of ANB angle the GoGn-SN angle in three classes (I, II, III . The data of the different classes were compared. Results No significant difference was observed in the whole sample between the right and the left sides in condylar volume. The analysis of mean volume among low, normal and high mandibular plane angles revealed a significantly higher volume and surface in low angle subjects (p  Class III subjects also tended to show a higher condylar volume and surface than class I and class II subjects, although the difference was not significant. Conclusions Higher condylar volume was a common characteristic of low angle subjects compared to normal and high mandibular plane angle subjects. Skeletal class also appears to be associated to condylar volume and surface.

  17. Multivariate process modeling of high-volume manufacturing of consumer electronics

    Science.gov (United States)

    Asp, Stefan; Wide, Peter

    1998-12-01

    As production volumes continue to increase and the global market for consumer electronics is getting fiercer, the need for a reliable and essentially fault-free production process is becoming a necessity to survive. The manufacturing processes of today are highly complex and the increasing amount of process data produced in making it hard to unravel the useful information extracted from a huge data set. We have used multivariate and nonlinear process modeling to examine the surface mount production process in a high volume manufacturing of mobile telephones and made an artificial neural network model of the process. As input parameters to the model we have used process data logged by an automatic test equipment and the result variables come from an Automatic Inspection system placed after the board manufacturing process. Using multivariate process modeling has enabled us to identify parameters, which contributes heavily to the quality of the product and can further be implemented to optimize the manufacturing process for system production faults.

  18. Electronic version of the third volume of the general catalogue of variable stars with improved coordinates

    Science.gov (United States)

    Samus', N. N.; Durlevich, O. V.; Zharova, A. V.; Kazarovets, E. V.; Kireeva, N. N.; Pastukhova, E. N.; Williams, D. B.; Hazen, M. L.

    2006-04-01

    We present a new electronic version of the third volume of the fourth edition of the General Catalogue of Variable Stars (GCVS) that contains data on 13 855 variables in the constellations Pavo-Vulpecula. The Name Lists of Variable Stars from no. 67 to no. 77 were included in the new version. The main distinctive feature of the new version is that improved J2000.0 equatorial coordinates (including those for 6163 stars corrected for the proper motions) based on the identifications with positional catalogues using finding charts and on our new measurements are presented for 13 812 stars. We searched for a number of stars on original plates from the plate stacks of several observatories and using images from digital sky surveys. Apart from the complete update of the positional information, we made several corrections that were found to be necessary after the publication of the GCVS Volume III (1985) and several corrections of the information about the variability features based on photometry from currently available automatic sky surveys. A number of problem identifications are described in detail. The new version completes our long-term work on the complete revision of the positional information in the GCVS. In the Conclusions, we give a list of references to new Internet resources.

  19. X-ray microscopy as an approach to increasing accuracy and efficiency of serial block-face imaging for correlated light and electron microscopy of biological specimens.

    Science.gov (United States)

    Bushong, Eric A; Johnson, Donald D; Kim, Keun-Young; Terada, Masako; Hatori, Megumi; Peltier, Steven T; Panda, Satchidananda; Merkle, Arno; Ellisman, Mark H

    2015-02-01

    The recently developed three-dimensional electron microscopic (EM) method of serial block-face scanning electron microscopy (SBEM) has rapidly established itself as a powerful imaging approach. Volume EM imaging with this scanning electron microscopy (SEM) method requires intense staining of biological specimens with heavy metals to allow sufficient back-scatter electron signal and also to render specimens sufficiently conductive to control charging artifacts. These more extreme heavy metal staining protocols render specimens light opaque and make it much more difficult to track and identify regions of interest (ROIs) for the SBEM imaging process than for a typical thin section transmission electron microscopy correlative light and electron microscopy study. We present a strategy employing X-ray microscopy (XRM) both for tracking ROIs and for increasing the efficiency of the workflow used for typical projects undertaken with SBEM. XRM was found to reveal an impressive level of detail in tissue heavily stained for SBEM imaging, allowing for the identification of tissue landmarks that can be subsequently used to guide data collection in the SEM. Furthermore, specific labeling of individual cells using diaminobenzidine is detectable in XRM volumes. We demonstrate that tungsten carbide particles or upconverting nanophosphor particles can be used as fiducial markers to further increase the precision and efficiency of SBEM imaging.

  20. Electronic Correlations Decimate the Ferroelectric Polarization of Multiferroic HoMn2O5

    Science.gov (United States)

    Giovannetti, Gianluca; van den Brink, Jeroen

    2008-06-01

    We show that electronic correlations decimate the intrinsic ferroelectric polarization of multiferroic manganites RMn2O5, where R is a rare earth element. Such is manifest from ab initio band structure computations that account for the Coulomb interactions between the manganese 3d electrons—the root of magnetism in RMn2O5. Including these leads to an amplitude and direction of polarization of HoMn2O5 that agree with experiment. The decimation is caused by a near cancellation of the ionic polarization induced by the lattice and the electronic one due to valence charge redistributions.

  1. Angular correlations of photons from solution diffraction at a free-electron laser encode molecular structure

    Directory of Open Access Journals (Sweden)

    Derek Mendez

    2016-11-01

    Full Text Available During X-ray exposure of a molecular solution, photons scattered from the same molecule are correlated. If molecular motion is insignificant during exposure, then differences in momentum transfer between correlated photons are direct measurements of the molecular structure. In conventional small- and wide-angle solution scattering, photon correlations are ignored. This report presents advances in a new biomolecular structural analysis technique, correlated X-ray scattering (CXS, which uses angular intensity correlations to recover hidden structural details from molecules in solution. Due to its intense rapid pulses, an X-ray free electron laser (XFEL is an excellent tool for CXS experiments. A protocol is outlined for analysis of a CXS data set comprising a total of half a million X-ray exposures of solutions of small gold nanoparticles recorded at the Spring-8 Ångström Compact XFEL facility (SACLA. From the scattered intensities and their correlations, two populations of nanoparticle domains within the solution are distinguished: small twinned, and large probably non-twinned domains. It is shown analytically how, in a solution measurement, twinning information is only accessible via intensity correlations, demonstrating how CXS reveals atomic-level information from a disordered solution of like molecules.

  2. Direct correlation between free volume and dielectric constant in a fluorine-containing polyimide blend

    Science.gov (United States)

    Ramani, R.; Ramachandran, R.; Amarendra, G.; Alam, S.

    2015-06-01

    The dielectric constant of fluorinated polyimides and their blends is known to decrease with increase in free volume due to decrease in the number of polarizable groups per unit volume. Interestingly, we report here a polyimide which when blended with a fluoro- polymer showed a positive deviation of dielectric constant with free volume. In our experiment, we have used a blend of poly(ether imide) and poly(vinylidene fluorine-co-hexafluoropropylene) and the interaction between them was studied using FTIR, XRD, TGA and SEM. The blend was investigated by PALS, DB and DEA. Surprisingly, with the increase in the free volume content in this blend, the dielectric constant also increases. This change is attributed to additional space available for the polarizable groups to orient themselves to the applied electric field.

  3. Reasons for the weak correlation between prostate volume and urethral resistance parameters in patients with prostatism

    NARCIS (Netherlands)

    R. Kranse (Ries); R. van Mastrigt (Ron); F.H. Schröder (Fritz); J.L.H.R. Bosch (Ruud)

    1995-01-01

    textabstractIn an attempt to increase our understanding of the clinical syndrome of benign prostatic hyperplasia (BPH) an analysis was made of the association between prostate volume as measured by transrectal ultrasound and several reported urodynamically determined urethral resis

  4. Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene.

    Science.gov (United States)

    Ryan, Rebecca A; Williams, Sophie; Martin, Andrew V; Dilanian, Ruben A; Darmanin, Connie; Putkunz, Corey T; Wood, David; Streltsov, Victor A; Jones, Michael W M; Gaffney, Naylyn; Hofmann, Felix; Williams, Garth J; Boutet, Sebastien; Messerschmidt, Marc; Seibert, M Marvin; Curwood, Evan K; Balaur, Eugeniu; Peele, Andrew G; Nugent, Keith A; Quiney, Harry M; Abbey, Brian

    2017-08-22

    The precise details of the interaction of intense X-ray pulses with matter are a topic of intense interest to researchers attempting to interpret the results of femtosecond X-ray free electron laser (XFEL) experiments. An increasing number of experimental observations have shown that although nuclear motion can be negligible, given a short enough incident pulse duration, electronic motion cannot be ignored. The current and widely accepted models assume that although electrons undergo dynamics driven by interaction with the pulse, their motion could largely be considered 'random'. This would then allow the supposedly incoherent contribution from the electronic motion to be treated as a continuous background signal and thus ignored. The original aim of our experiment was to precisely measure the change in intensity of individual Bragg peaks, due to X-ray induced electronic damage in a model system, crystalline C60. Contrary to this expectation, we observed that at the highest X-ray intensities, the electron dynamics in C60 were in fact highly correlated, and over sufficiently long distances that the positions of the Bragg reflections are significantly altered. This paper describes in detail the methods and protocols used for these experiments, which were conducted both at the Linac Coherent Light Source (LCLS) and the Australian Synchrotron (AS) as well as the crystallographic approaches used to analyse the data.

  5. Electronic correlations at the alpha-gamma structural phase transition in paramagnetic iron

    OpenAIRE

    Leonov, I.; Poteryaev, A. I.; Anisimov, V. I.; Vollhardt, D.

    2010-01-01

    We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures and dynamical mean-field theory. The magnetic correlation energy is found to be an essential driving force behind the alpha-gamma structural phase transition in paramagnetic iron.

  6. Van Hove correlation functions in an interacting electron gas: Equation-of-motion approach

    Science.gov (United States)

    Schinner, Andreas; Bachlechner, Martina E.

    1992-10-01

    An extension of the classical van Hove correlation functions to a three-dimensional system of identical fermions is investigated, taking into account interaction effects. This is done within the framework of a Singwi-Tosi-Land-Sjölander-like static local-field approximation, combined with second-order effects of plasmon damping. As a main result the relaxation of the Fermi hole around an instantaneously removed electron is presented.

  7. Miniaturized volume holographic optical data storage and correlation system with a storage density of 10 Gb/cm3

    Institute of Scientific and Technical Information of China (English)

    CAO Liangcai; HE Qingsheng; WEI Haoyun; LIU Guodong; OUYANG Chuan; ZHAO Jian; WU Minxian; JIN Guofan

    2004-01-01

    The general idea of holographic optical data storage (HODS) is briefly introduced. Based on the recent advances of HODS, the key techniques and the challenges of HODS are discussed. Some new techniques are proposed to improve the system. A miniaturized volume holographic data storage and correlation system is presented. It can achieve a density of 10 Gb/cm3 and a fast correlation recognition rate of more than 2000 images per second. It shows the attracting potential advantages over other conventional storage methods in the information storage as well as information processing.

  8. Dermatoglyphic correlates of hippocampus volume: Evaluation of aberrant neurodevelopmental markers in antipsychotic-naïve schizophrenia.

    Science.gov (United States)

    Kalmady, Sunil V; Shivakumar, Venkataram; Gautham, S; Arasappa, Rashmi; Jose, Dania A; Venkatasubramanian, Ganesan; Gangadhar, B N

    2015-10-30

    Schizophrenia is a disorder of aberrant neurodevelopment is marked by abnormalities in brain structure and dermatoglyphic traits. However, the link between these two (i.e. dermatoglyphic parameters and brain structure) which share ectodermal origin and common developmental window has not been explored extensively. The current study examined dermatoglyphic correlates of hippocampal volume in antipsychotic-naïve schizophrenia patients in comparison with matched healthy controls. Ridge counts and asymmetry measures for palmar inter-digital areas (a-b, b-c, c-d) were obtained using high resolution digital scans of palms from 89 schizophrenia patients [M:F=48:41] and 48 healthy controls [M:F=30:18]. Brain scans were obtained for subset of subjects including 26 antipsychotic-naïve patients [M:F=13:13] and 29 healthy controls [M:F=19:10] using 3 T-MRI. Hippocampal volume and palmar ridge counts were measured by blinded raters with good inter-rater reliability using valid methods. Directional asymmetry (DA) of b-c and bilateral hippocampal volume were significantly lower in patients than controls. Significant positive correlation was found between DA and ridge count of b-c with bilateral anterior hippocampal volume. Study demonstrates the utility of dermatoglyphic markers in identifying structural changes in the brain which may form the basis for neurodevelopmental pathogenesis in schizophrenia.

  9. Electronic Structure Evolution across the Peierls Metal-Insulator Transition in a Correlated Ferromagnet

    Directory of Open Access Journals (Sweden)

    P. A. Bhobe

    2015-10-01

    Full Text Available Transition metal compounds often undergo spin-charge-orbital ordering due to strong electron-electron correlations. In contrast, low-dimensional materials can exhibit a Peierls transition arising from low-energy electron-phonon-coupling-induced structural instabilities. We study the electronic structure of the tunnel framework compound K_{2}Cr_{8}O_{16}, which exhibits a temperature-dependent (T-dependent paramagnetic-to-ferromagnetic-metal transition at T_{C}=180  K and transforms into a ferromagnetic insulator below T_{MI}=95  K. We observe clear T-dependent dynamic valence (charge fluctuations from above T_{C} to T_{MI}, which effectively get pinned to an average nominal valence of Cr^{+3.75} (Cr^{4+}∶Cr^{3+} states in a 3∶1 ratio in the ferromagnetic-insulating phase. High-resolution laser photoemission shows a T-dependent BCS-type energy gap, with 2G(0∼3.5(k_{B}T_{MI}∼35  meV. First-principles band-structure calculations, using the experimentally estimated on-site Coulomb energy of U∼4  eV, establish the necessity of strong correlations and finite structural distortions for driving the metal-insulator transition. In spite of the strong correlations, the nonintegral occupancy (2.25 d-electrons/Cr and the half-metallic ferromagnetism in the t_{2g} up-spin band favor a low-energy Peierls metal-insulator transition.

  10. Modeling electronic structure and spectroscopy in correlated materials and topological insulators

    Science.gov (United States)

    Wang, Yung Jui

    Current major topics in condensed matter physics mostly focus on the investigation of materials having exotic quantum phases. For instance, Z 2 topological insulators have novel quantum states, which are distinct from ordinary band insulators. Recent developments show that these nontrivial topological phases may provide a platform for creating new types of quasiparticles in real materials, such as Majorana fermions. In correlated systems, high-T c superconducting cuprates are complicated due to the richness of their phase diagram. Surprisingly, the discovery of iron pnictides demonstrates that high-Tc superconductivity related phenomena are not unique to copper oxide compounds. Many people believe that the better the understanding of the electronic structure of cuprates and iron pnictides, the higher chances to unveil the high temperature superconductivity mystery. Despite the fact that silicon is a fundamental element in modern semiconductor electronics technology, the chemical bonding properties of liquid silicon phase still remain a puzzle. A popular approach to investigate electronic structure of complex materials is combining the first principles calculation with an experimental light scattering probe. Particularly, Compton scattering probes the many body electronic ground state in the bulk of materials in terms of electron momentum density projected along a certain scattering direction, and inelastic x-ray scattering measures the dynamic structure factor S(q, o) which contains information about electronic density-density correlations. In this thesis, I study several selected materials based on first principles calculations of their electronic structures, the Compton profiles and the Lindhard susceptibility within the framework of density functional theory. Specifically, I will discuss the prediction of a new type of topological insulators in quaternary chalcogenide compounds of compositions I2-II-IV-VI 4 and in ternary famatinite compounds of compositions I3

  11. Quantum size effects in the volume plasmon excitation of bismuth nanoparticles investigated by electron energy loss spectroscopy

    Science.gov (United States)

    Wang, Y. W.; Kim, J. S.; Kim, G. H.; Kim, Kwang S.

    2006-04-01

    Quantum size effects in volume plasmon excitation of bismuth nanoparticles with diameters ranging from 5to500nm have been studied by electron energy loss spectroscopy. The Bi nanoparticles were prepared by reducing Bi3+ with sodium borohydride in the presence of poly(vinylpyrroldone). The volume plasmon energy and its peak width increase with decreasing nanoparticle diameter, due to the quantum size effect. For the particles with diameter less than 40nm, the increase of the volume plasmon energy is proportional to the inverse square of the nanoparticle diameter, confirming the semimetal to semiconductor transition in Bi nanoparticles.

  12. Rectal planning risk volume correlation with acute and late toxicity in 3-dimensional conformal radiation therapy for prostate cancer.

    Science.gov (United States)

    Dias, R S; Giordani, A J; Souhami, L; Segreto, R A; Segreto, H R C

    2011-12-01

    The purpose of this study was to evaluate rectum motion during 3-Dimensional conformal radiation therapy (3D-CRT) in prostate cancer patients, to derive a planning volume at risk (PRV) and to correlate the PRV dose-volume histograms (DVH) with treatment complications.This study was conducted in two phases. Initially, the PRV was defined prospectively in 50 consecutive prostate cancer patients (Group 1) who received a radical course of 3-D CRT. Then, the obtained PRV was used in the radiotherapy planning of these same 50 patients plus another 59 prostate cancer patients (Group 2) previously treated between 2004 and 2008. All these patients' data, including the rectum and PRV DVHs, were correlated to acute and late complications, according to the Common Toxicity Criteria (CTC) v4.0.The largest displacement occurred in the anterior axis. Long-term gastrointestinal (GI) complications grade ≥ 2 were seen in 9.2% of the cases. Factors that influenced acute GI reactions were: doses at 25% (p 5 0.011) and 40% (p 5 0.005) of the rectum volume and at 40% of the PRV (p 5 0.012). The dose at 25% of the rectum volume (p 5 0.033) and acute complications ≥ grade 2 (p 5 0.018) were prognostic factors for long-term complications. The PRV DVH did not correlate with late toxicity. The rectum showed a significant inter-fraction motion during 3D-CRT for prostate cancer. PRV dose correlated with acute gastrointestinal complications and may be a useful tool to predict and reduce their occurrence.

  13. 2010 CORRELATED ELECTRON SYSTEMS GORDON RESEARCH CONFERENCE, JUNE 13-18, 2010 For

    Energy Technology Data Exchange (ETDEWEB)

    Dmitri Basov

    2010-06-18

    The 2010 Gordon Conference on Correlated Electron Systems will present cutting-edge research on emergent properties arising from strong electronic correlations. The Conference will feature a wide range of topics, such as the role of topology in condensed matter systems, quantum Hall interferometry and non-Abelian statistics, quantum criticality, metal-insulator transition, quantum effects in conductivity, Dirac quasiparticles, and superconductivity in cuprates and pnictides. In addition, we are reserving two sessions for new developments in this field that may arise in the coming year. The Conference will bring together a collection of investigators who are at the forefront of their field, and will provide opportunities for junior scientists and graduate students to present their work in poster format and exchange ideas with leaders in the field. We intend to have talks by established leaders in the field and also by young researchers who have made seminal contributions to various aspects of correlated electron physics, The collegial atmosphere of this Conference, with programmed discussion sessions as well as opportunities for informal gatherings in the afternoons and evenings, provides an avenue for scientists from different disciplines to brainstorm and promotes cross-disciplinary collaborations in the various research areas represented.

  14. 2010 Gordon Research Conference on Correlated Electron Systems: Final Progress Report

    Energy Technology Data Exchange (ETDEWEB)

    Basov, Dmitri N. [Univ. of California, San Diego, CA (United States)

    2010-06-18

    The 2010 Gordon Conference on Correlated Electron Systems will present cutting-edge research on emergent properties arising from strong electronic correlations. The Conference will feature a wide range of topics, such as the role of topology in condensed matter systems, quantum Hall interferometry and non-Abelian statistics, quantum criticality, metal-insulator transition, quantum effects in conductivity, Dirac quasiparticles, and superconductivity in cuprates and pnictides. In addition, we are reserving two sessions for new developments in this field that may arise in the coming year. The Conference will bring together a collection of investigators who are at the forefront of their field, and will provide opportunities for junior scientists and graduate students to present their work in poster format and exchange ideas with leaders in the field. We intend to have talks by established leaders in the field and also by young researchers who have made seminal contributions to various aspects of correlated electron physics, The collegial atmosphere of this Conference, with programmed discussion sessions as well as opportunities for informal gatherings in the afternoons and evenings, provides an avenue for scientists from different disciplines to brainstorm and promotes cross-disciplinary collaborations in the various research areas represented.

  15. Generation and focusing of electron beams with initial transverse-longitudinal correlation

    Energy Technology Data Exchange (ETDEWEB)

    Harris, J. R. [Colorado State Univ., Fort Collins, CO (United States) Dept. of Electrical and Computer Engineering.; Lewellen, J. W. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Poole, B. R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-10-07

    In charged particle beams, one of the roles played by space charge is to couple the transverse and longitudinal dynamics of the beam. This can lead to very complex phenomena which are generally studied using computer simulations. However, in some cases models based on phenomenological or analytic approximations can provide valuable insight into the system behavior. In this paper, we employ such approximations to investigate the conditions under which all the slices of a space charge dominated electron beam with slowly varying current could be focused to a waist with the same radius and at the same location, independent of slice current, and show that this can be accomplished approximately if the initial transverse-longitudinal correlation introduced onto the beam by the electron gun is chosen to compensate for the transverse-longitudinal correlation introduced onto the beam in the drift section. The validity of our approximations is assessed by use of progressively more realistic calculations. We also consider several design elements of electron guns that affect the initial correlations in the beams they generate.

  16. Advances in Ultrafast Control and Probing of Correlated-Electron Materials

    Energy Technology Data Exchange (ETDEWEB)

    Wall, Simon [Univ. of Oxford (United Kingdom). Clarendon Lab.; Rini, Matteo [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Dhesi, Sarnjeet S. [Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.; Schoenlein, Robert W. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Cavalleri, Andrea [Univ. of Oxford (United Kingdom). Clarendon Lab.; Univ. of Hamburg (Germany). Max Planck Research Dept. for Structural Dynamics

    2011-02-24

    Here in this paper, we present recent results on ultrafast control and probing of strongly correlated-electron materials. We focus on magnetoresistive manganites, applying excitation and probing wavelengths that cover the mid-IR to the soft X-rays. In analogy with near-equilibrium filling and bandwidth control of phase transitions, our approach uses both visible and mid-IR pulses to stimulate the dynamics by exciting either charges across electronic bandgaps or specific vibrational resonances. Lastly, x-rays are used to unambiguously measure the microscopic electronic, orbital, and structural dynamics. Our experiments dissect and separate the nonequilibrium physics of these compounds, revealing the complex interplay and evolution of spin, lattice, charge, and orbital degrees of freedoms in the time domain.

  17. Electronic spectra of radical cations and their correlation with photoelectron spectra—III. Perylenes and coronenes

    Science.gov (United States)

    Khan, Zahid H.

    Radical cations of perylene, 1,12-benzoperylene, coronene, 1,2-benzocoronene, and naphtho-(2',3':1,2)coronene are produced by photooxidation in boric acid matrix and their electronic absorption spectra are measured. The results are discussed in terms of Longuet-Higgins-Pople and Wasilewski type Open-Shell SCF-MO calculations and the u.v. photoelectron spectra of the parent molecules. The correspondence between optical and photoelectron spectra is found to be fairly good. A correlation diagram for the electronic transitions for some of the molecular ions is presented to demonstrate their movement from one system to another. Finally, an expression showing the relationship between the first ionization potentials of the parent molecules and A-type electronic band energies in the cation spectra is given from which the first IP's of the hydrocarbons may be estimated.

  18. NATO Advanced Study Institute on Relativistic and Electron Correlation Effects in Molecules and Solids

    CERN Document Server

    1994-01-01

    The NATO Advanced Study Institute (ASI) on "R@lativistic and Electron Correlation Effects in Molecules and Solids", co-sponsored by Simon Fraser University (SFU) and the Natural Sciences and Engineering Research Council of Canada (NSERC) was held Aug 10- 21, 1992 at the University of British Columbia (UBC), Vancouver, Canada. A total of 90 lecturers and students with backgrounds in Chemistry, Physics, Mathematics and various interdisciplinary subjects attended the ASI. In my proposal submitted to NATO for financial support for this ASI, I pointed out that a NATO ASI on the effects of relativity in many-electron systems was held ten years ago, [See G.L. Malli, (ed) Relativistic Effects in Atoms, Molecules and Solids, Plenum Press, Vol B87, New York, 1983]. Moreover, at a NATO Advanced Research Workshop (ARW) on advanced methods for molecular electronic structure "an assessment of state-of­ the-art of Electron Correlation ... " was carried out [see C.E. Dykstra, (ed), Advanced Theories and Computational Approa...

  19. Hippocampal subfield volumes: Age, vascular risk, and correlation with associative memory

    Directory of Open Access Journals (Sweden)

    Yee Lee eShing

    2011-02-01

    Full Text Available Aging and age-related diseases have negative impact on the hippocampus (HC, which is crucial for such age-sensitive functions as memory formation, maintenance, and retrieval. We examined age differences in hippocampal subfield volumes in 10 younger and 19 older adults, and association of those volumes with memory performance in the older participants. We manually measured volumes of HC regions CA1 and CA2 (CA1-2, sectors CA3 and CA4 plus dentate gyrus (CA3-4/DG, subiculum and the entorhinal cortex using a contrast-optimized high-resolution PD-weighted MRI sequence. Although, as in previous reports, the volume of one region (CA1-2 was larger in the young, the difference was due to the presence of hypertensive subjects among the older adults. Among older participants, increased false alarm (FA rate in an associative recognition memory task was linked to reduced CA3-4/DG volume. We discuss the role of the dentate gyrus in pattern separation and the formation of discrete memory representations.

  20. Measurement and correlation of excess molar volumes for mixtures of 1-propanol and aromatic hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Gahlyan, Suman; Rani, Manju; Maken, Sanjeev Kumar [Deenbandhu Chhotu Ram University of Science and Technology, Murthal (India); Lee, Inkyu; Moon, Il [Yonsei University, Seoul (Korea, Republic of)

    2015-01-15

    Excess molar volumes (V{sub m}{sup E} ) have been measured at 303.15 K for 1-propanol+benzene or toluene or o- or m- or p-xylene mixtures using V-shape dilatometer. The V{sub m}{sup E} values, for an equimolar composition, vary in the order: benzene>toluene-m-xylene>o-xylene>p-xylene. The V{sub m}{sup E} data have been used to calculate partial molar volumes, excess partial molar volumes, and apparent molar volumes of 1-propanol and aromatic hydrocarbons over the entire range of composition. The excess volume data have also been interpreted in terms of graph-theoretical approach and Prigogine-Flory-Patterson theory (PFP). While PFP theory fails to predict the V{sub m}{sup E} values for systems with s-shaped V{sub m}{sup E} versus x{sub 1} graph, the V{sub m}{sup E} values calculated by graph theory compare reasonably well with the corresponding experimental values. This graph theory analysis has further yielded information about the state of aggregation of pure components as well as of the mixtures.

  1. Electrophysiological Correlates of Emotional Content and Volume Level in Spoken Word Processing.

    Science.gov (United States)

    Grass, Annika; Bayer, Mareike; Schacht, Annekathrin

    2016-01-01

    For visual stimuli of emotional content as pictures and written words, stimulus size has been shown to increase emotion effects in the early posterior negativity (EPN), a component of event-related potentials (ERPs) indexing attention allocation during visual sensory encoding. In the present study, we addressed the question whether this enhanced relevance of larger (visual) stimuli might generalize to the auditory domain and whether auditory emotion effects are modulated by volume. Therefore, subjects were listening to spoken words with emotional or neutral content, played at two different volume levels, while ERPs were recorded. Negative emotional content led to an increased frontal positivity and parieto-occipital negativity-a scalp distribution similar to the EPN-between ~370 and 530 ms. Importantly, this emotion-related ERP component was not modulated by differences in volume level, which impacted early auditory processing, as reflected in increased amplitudes of the N1 (80-130 ms) and P2 (130-265 ms) components as hypothesized. However, contrary to effects of stimulus size in the visual domain, volume level did not influence later ERP components. These findings indicate modality-specific and functionally independent processing triggered by emotional content of spoken words and volume level.

  2. Electron correlation effects on photoionization time delay in atomic Ar and Xe

    Science.gov (United States)

    Ganesan, A.; Saha, S.; Decshmukh, P. C.; Manson, S. T.; Kheifets, A. S.

    2016-05-01

    Time delay studies in photoionization processes have stimulated much interest as they provide valuable dynamical information about electron correlation and relativistic effects. In a recent work on Wigner time delay in the photoionization of noble gas atoms, it was found that correlations resulting from interchannel coupling involving shells with different principal quantum numbers have significant effects on 2s and 2p photoionization of Ne, 3s photoionization of Ar, and 3d photoionization of Kr. In the present work, photoionization time delay in inner and outer subshells of the noble gases Ar and Xe are examined by including electron correlations using different many body techniques: (i) the relativistic-random-phase approximation (RRPA), (ii) RRPA with relaxation, to include relaxation effects of the residual ion and (iii) the relativistic multiconfiguration Tamm-Dancoff (RMCTD) approximation. The (sometimes substantial) effects of the inclusion of non-RPA correlations on the photoionization Wigner time delay are reported. Work supported by DOE, Office of Chemical Sciences and DST (India).

  3. Extension of Hopfield's Electron Transfer Model To Accommodate Site-Site Correlation.

    Science.gov (United States)

    Newton, Marshall D

    2015-11-19

    Extension of the Förster analogue for the ET rate constant (based on virtual intermediate electron detachment or attachment states) with inclusion of site-site correlation due to coulomb terms associated with solvent reorganization energy and the driving force, has been developed and illustrated for a simple three-state, two-mode model. The model is applicable to charge separation (CS), recombination (CR), and shift (CSh) ET processes, with or without an intervening bridge. The model provides a unified perspective on the role of virtual intermediate states in accounting for the thermal Franck-Condon weighted density of states (FCWD), the gaps controlling superexchange coupling, and mean absolute redox potentials, with full accommodation of site-site coulomb interactions. Two types of correlation have been analyzed: aside from the site-site correlation due to coulomb interactions, we have emphasized the intrinsic "nonorthogonality" which generally pertains to reaction coordinates (RCs) for different ET processes involving multiple electronic states, as may be expressed by suitably defined direction cosines (cos(θ)). A pair of RCs may be nonorthogonal even when the site-site coulomb correlations are absent. While different RCs are linearly independent in the mathematical sense for all θ ≠ 0°, they are independent in the sense of being "uncorrelated" only in the limit of orthogonality (θ = 90°). Application to more than two coordinates is straightforward and may include both discrete and continuum contributions.

  4. Interplay between electron correlations and quantum orders in the Hubbard model

    Science.gov (United States)

    Witczak-Kremp, William

    We discuss the appearance of quantum orders in the Hubbard model for interacting electrons, at half-filling. Such phases do not have local order parameters and need to be characterized by the quantum mechanical properties of their ground state. On one hand, we study the Mott transition from a metal to a spin liquid insulator in two dimensions, of potential relevance to some layered organic compounds. The correlation-driven transition occurs at fixed filling and involves fractionalization of the electron: upon entering the insulator, a Fermi surface of neutral spinons coupled to an internal gauge field emerges. We focus on the transport properties near the quantum critical point and find that the emergent gauge uctuations play a key role in determining the universal scaling. Second, motivated by a class of three-dimensional transition metal oxides, the pyrochlore iridates, we study the interplay of non-trivial band topology and correlations. Building on the strong spin orbit coupling in these compounds, we construct a general microscopic Hubbard model and determine its mean-field phase diagram, which contains topological insulators, Weyl semimetals, axion insulators and various antiferromagnets. We also discuss the effects many-body correlations on theses phases. We close by examining a fractionalized topological insulator that combines the two main themes of the thesis: fractionalization and non-trivial band topology. Specifically, we study how the twodimensional protected surface states of a topological Mott insulator interact with a threedimensional emergent gauge field. Various correlation effects on observables are identified.

  5. Local probe studies on lattice distortions and electronic correlations in manganites

    CERN Document Server

    lopes, Armandina; Correia, João Guilherme

    This thesis presents an experimental study on lattice distortions and electronic correlations in colossal magnetoresistive magnetic oxides. The Perturbed Angular Correlation local probe technique is used to study selected manganite systems in order to obtain relevant insight into microscopic phenomena responsible for their macroscopic pr operties. Complementary structural, magnetic and electric characterization was performed. The work is focused on the following aspects: \\\\Lattice distortions and polaron clusters in LaMnO$_{3+ \\Delta}$ system. A study of the electric field gradi ent and magnetic hyperfine field was performed in representative samples of the LaMnO$_{3+ \\Delta}$ system, and correlated with macroscopic information obtained in the same samples. Particular attention was given to the LaMnO$_{3.12}$ sample since this compound is a prototype of a ferromagnetic-insulat or manganite, presenting a rhombohedric- orthorhombic structural phase transition near room temperature. We found that random distribu...

  6. Electron correlations in single-electron capture into any state of fast projectiles from heliumlike atomic systems

    Science.gov (United States)

    Mančev, Ivan; Milojević, Nenad; Belkić, Dževad

    2013-11-01

    State-selective and total single-electron capture cross sections in fast collisions of a bare projectile with a heliumlike target are examined in the four-body formalism. A special emphasis is given to a proper inclusion of dynamic electron-electron correlation effects. For this purpose, the post form of the four-body boundary-corrected first Born approximation (CB1-4B) is utilized. With regard to our related previous study, where the prior version has been considered, in the present work an extensive analytical study of the post-transition amplitude for electron capture into the arbitrary final states nflfmf of the projectile is carried out. The post-transition amplitude for single charge exchange encompassing symmetric and asymmetric collisions is derived in terms of five-dimensional integrals over real variables. The dielectronic interaction V12=1/r12≡1/|r⃗1-r⃗2| explicitly appears in the perturbation potential Vf of the post-transition probability amplitude Tif+, such that the CB1-4B method can provide information about the relative significance of the dynamic interelectron correlation in the collisions under study. An illustrative computation is performed involving state-selective and total single capture cross sections for the p-He collisions at intermediate and high impact energies. The so-called post-prior discrepancy, which plagues almost all the existing distorted wave approximations, is presently shown to be practically nonexistent in the CB1-4B method. The validity of our findings is critically assessed in comparisons with the available experimental data for both state-selective and total cross sections summed over all the discrete energy levels of the hydrogenlike atom formed with the projectile. Overall, excellent performance of the CB1-4B method is recorded, thus robustly establishing this formalism as the leading first-order description of high-energy single charge exchange, which is a collision of paramount theoretical and practical

  7. Correlation of electron beams and hard x-ray emissions in ISTTOK Tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Jakubowski, L.; Malinowski, K.; Sadowski, M.J.; Zebrowski, J.; Rabinski, M.; Jakubowski, M.J. [National Centre for Nuclear Research (NCBJ), Otwock (Poland); Plyusnin, V.V.; Fernandes, H.; Silva, C.; Duarte, P. [Association Euratom/IST, Instituto de Plasmas e Fusao Nuclear, Instituto Superior Tecnico, Lisboa (Portugal)

    2013-11-15

    The paper reports on experimental studies of electron beams in the ISTTOK tokamak, those were performed by means of an improved four-channel detector. The Cherenkov-type detector measuring head was equipped with four radiators made of two types of alumina-nitrate (AlN) poly-crystals: machinable and translucent ones, both of 10 mm in diameter and 2.5 mm in thickness. The movable support that enabled the whole detectors to be placed inside the tokamak vacuum chamber, at chosen positions along the ISTTOK minor radius. Since the electron energy distribution is one of the most important characteristics of tokamak plasmas, the main aim of the study was to perform estimations of an energy spectrum of the recorded electrons. For this purpose the radiators were coated with molybdenum (Mo) layers of different thickness. The technique based on the use of Cherenkov-type detectors enabled the detection of fast electrons (of energy above 66 keV) and determination of their spatial and temporal characteristics in the ISTTOK experiment. Measurements of hard X-rays (HXR), which were emitted during ISTTOK discharges, have also been performed. Particular attention was paid to the correlation measurements of HXR pulses with run-away electron beams. (copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  8. Measurement of the gassing power of bakers' yeast: correlation between the dough volume and the incubation time

    Directory of Open Access Journals (Sweden)

    Walter Borzani

    2004-06-01

    Full Text Available An empirical equation is proposed to correlate the dough volume and the incubation time during cylinder tests using thin flour dough carried out to evaluate the gassing power of compressed yeast. The above equation permitted to correlate the gassing power of the yeast and the proof time, as well as to calculate the specific rate of the dough volume variation at any time. It provided more information regarding the fermentation power of the yeast than the sole value of its gas-producing power. A physical interpretation of the proposed equation is presented.Propõe-se uma equação empírica que correlaciona o volume da pasta com o tempo de incubação na medida, pelo método do cilindro graduado e pasta de baixa concentração, da capacidade do fermento prensado de aumentar o volume da pasta (usualmente denominada "poder de levantamento" ou "poder de fermentação" do fermento. A equação proposta permite não apenas correlacionar o valor daquela capacidade com o tempo de incubação, mas também calcular a velocidade específica de aumento do volume da pasta em cada instante, fornecendo assim muito mais informações sobre o desempenho do fermento. Apresenta-se, também, uma possível explicação da fórmula empírica proposta.

  9. Correlation of Acute and Late Brainstem Toxicities With Dose-Volume Data for Pediatric Patients With Posterior Fossa Malignancies.

    Science.gov (United States)

    Nanda, Ronica H; Ganju, Rohit G; Schreibmann, Edward; Chen, Zhengjia; Zhang, Chao; Jegadeesh, Naresh; Cassidy, Richard; Deng, Claudia; Eaton, Bree R; Esiashvili, Natia

    2017-06-01

    Radiation-induced brainstem toxicity after treatment of pediatric posterior fossa malignancies is incompletely understood, especially in the era of intensity modulated radiation therapy (IMRT). The rates of, and predictive factors for, brainstem toxicity after photon RT for posterior fossa tumors were examined. After institutional review board approval, 60 pediatric patients treated at our institution for nonmetastatic infratentorial ependymoma and medulloblastoma with IMRT were included in the present analysis. Dosimetric variables, including the mean and maximum dose to the brainstem, the dose to 10% to 90% of the brainstem (in 10% increments), and the volume of the brainstem receiving 40, 45, 50, and 55 Gy were recorded for each patient. Acute (onset within 3 months) and late (>3 months of RT completion) RT-induced brainstem toxicities with clinical and radiographic correlates were scored using Common Terminology Criteria for Adverse Events, version 4.0. Patients aged 1.4 to 21.8 years underwent IMRT or volumetric arc therapy postoperatively to the posterior fossa or tumor bed. At a median clinical follow-up period of 2.8 years, 14 patients had developed symptomatic brainstem toxicity (crude incidence 23.3%). No correlation was found between the dosimetric variables examined and brainstem toxicity. Vascular injury or ischemia showed a strong trend toward predicting brainstem toxicity (P=.054). Patients with grade 3 to 5 brainstem toxicity had undergone treatment to significant volumes of the posterior fossa. The results of the present series demonstrate a low, but not negligible, risk of brainstem radiation necrosis for pediatric patients with posterior fossa malignancies treated with IMRT. No specific dose-volume correlations were identified; however, modern treatment volumes might help limit the incidence of severe toxicity. Additional work investigating inherent biologic sensitivity might also provide further insight into this clinical problem. Copyright

  10. Reasons for the weak correlation between prostate volume and urethral resistance parameters in patients with prostatism

    NARCIS (Netherlands)

    J.L.H.R. Bosch (Ruud); R. Kranse (Ries); R. van Mastrigt (Ron); F.H. Schröder (Fritz); W.K. Mebust (W.)

    1995-01-01

    textabstractIn an attempt to increase our understanding of the clinical syndrome of benign prostatic hyperplasia (BPH) an analysis was made of the association between prostate volume as measured by transrectal ultrasound and several reported urodynamically determined urethral resistance parameters.

  11. Creatine Kinase Activity Weakly Correlates to Volume Completed Following Upper Body Resistance Exercise

    Science.gov (United States)

    Machado, Marco; Willardson, Jeffrey M.; Silva, Dailson P.; Frigulha, Italo C.; Koch, Alexander J.; Souza, Sergio C.

    2012-01-01

    In the current study, we examined the relationship between serum creatine kinase (CK) activity following upper body resistance exercise with a 1- or 3-min rest between sets. Twenty men performed two sessions, each consisting of four sets with a 10-repetition maximum load. The results demonstrated significantly greater volume for the 3-min…

  12. Creatine Kinase Activity Weakly Correlates to Volume Completed Following Upper Body Resistance Exercise

    Science.gov (United States)

    Machado, Marco; Willardson, Jeffrey M.; Silva, Dailson P.; Frigulha, Italo C.; Koch, Alexander J.; Souza, Sergio C.

    2012-01-01

    In the current study, we examined the relationship between serum creatine kinase (CK) activity following upper body resistance exercise with a 1- or 3-min rest between sets. Twenty men performed two sessions, each consisting of four sets with a 10-repetition maximum load. The results demonstrated significantly greater volume for the 3-min…

  13. Suppression of electron magnetotunneling between parallel two-dimensional GaAs/InAs electron systems by the correlation interaction

    Energy Technology Data Exchange (ETDEWEB)

    Khanin, Yu. N.; Vdovin, E. E., E-mail: vdov62@yandex.ru [Russian Academy of Sciences, Institute of Microelectronics Technology and High Purity Materials (Russian Federation); Makarovsky, O. [University of Nottingham, School of Physics and Astronomy (United Kingdom); Henini, M. [University of Nottingham, School of Physics and Astronomy, Nottingham Nanotechnology and Nanoscience Center (United Kingdom)

    2013-09-15

    Magnetotunneling between two-dimensional GaAs/InAs electron systems in vertical resonant tunneling GaAs/InAs/AlAs heterostructures is studied. A new-type of singularity in the tunneling density of states, specifically a dip at the Fermi level, is found; this feature is drastically different from that observed previously for the case of tunneling between two-dimensional GaAs tunnel systems in terms of both the kind of functional dependence and the energy and temperature parameters. As before, this effect manifests itself in the suppression of resonant tunneling in a narrow range near zero bias voltage in a high magnetic field parallel to the current direction. Magnetic-field and temperature dependences of the effect's parameters are obtained; these dependences are compared with available theoretical and experimental data. The observed effect can be caused by a high degree of disorder in two-dimensional correlated electron systems as a result of the introduction of structurally imperfect strained InAs layers.

  14. Recent progress of probing correlated electron states by point contact spectroscopy

    Science.gov (United States)

    Lee, Wei-Cheng; Greene, Laura H.

    2016-09-01

    We review recent progress in point contact spectroscopy (PCS) to extract spectroscopic information out of correlated electron materials, with the emphasis on non-superconducting states. PCS has been used to detect bosonic excitations in normal metals, where signatures (e.g. phonons) are usually less than 1% of the measured conductance. In the superconducting state, point contact Andreev reflection (PCAR) has been widely used to study properties of the superconducting gap in various superconductors. It has been well-recognized that the corresponding conductance can be accurately fitted by the Blonder-Tinkham-Klapwijk (BTK) theory in which the AR occurring near the point contact junction is modeled by three parameters; the superconducting gap, the quasiparticle scattering rate, and a dimensionless parameter, Z, describing the strength of the potential barrier at the junction. AR can be as large as 100% of the background conductance, and only arises in the case of superconductors. In the last decade, there have been more and more experimental results suggesting that the point contact conductance could reveal new features associated with the unusual single electron dynamics in non-superconducting states, shedding a new light on exploring the nature of the competing phases in correlated materials. To correctly interpret these new features, it is crucial to re-examine the modeling of the point contact junctions, the formalism used to describe the single electron dynamics particularly in point contact spectroscopy, and the physical quantity that should be computed to understand the conductance. We will summarize the theories for point contact spectroscopy developed from different approaches and highlight these conceptual differences distinguishing point contact spectroscopy from tunneling-based probes. Moreover, we will show how the Schwinger-Kadanoff-Baym-Keldysh (SKBK) formalism together with the appropriate modeling of the nano-scale point contacts randomly distributed

  15. Compositional phase stability of strongly correlated electron materials within DFT+U

    Science.gov (United States)

    Isaacs, Eric B.; Marianetti, Chris A.

    2017-01-01

    Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the density functional theory plus U (DFT +U ) formalism to address the effects of local correlations due to transition metal d electrons on compositional phase stability in the prototype phase stable and separating materials LixCoO2 and olivine LixFePO4 , respectively. We introduce a spectral decomposition of the DFT +U total energy, revealing the distinct roles of the filling and ordering of the d orbital correlated subspace. The on-site interaction U drives both of these very different materials systems towards phase separation, stemming from enhanced ordering of the d orbital occupancies in the x =0 and x =1 species, whereas changes in the overall filling of the d shell contribute negligibly. We show that DFT +U formation energies are qualitatively consistent with experiments for phase stable LixCoO2 , phase separating LixFePO4 , and phase stable LixCoPO4 . However, we find that charge ordering plays a critical role in the energetics at intermediate x , strongly dampening the tendency for the Hubbard U to drive phase separation. Most relevantly, the phase stability of Li1 /2CoO2 within DFT +U is qualitatively incorrect without allowing charge ordering, which is problematic given that neither charge ordering nor the band gap that it induces are observed in experiment. We demonstrate that charge ordering arises from the correlated subspace interaction energy as opposed to the double counting. Additionally, we predict the Li order-disorder transition temperature for Li1 /2CoO2 , demonstrating that the unphysical charge ordering within DFT +U renders the method problematic, often producing unrealistically large results. Our findings motivate the need for other advanced techniques, such as DFT plus dynamical mean-field theory, for total energies in strongly correlated materials.

  16. Electron microscopy of primary cell cultures in solution and correlative optical microscopy using ASEM

    Energy Technology Data Exchange (ETDEWEB)

    Hirano, Kazumi; Kinoshita, Takaaki [Laboratory of Cell Biology, Department of Bioinformatics, Faculty of Engineering, Soka University, 1-236 Tangi-machi, Hachioji, Tokyo 192-8577 (Japan); Uemura, Takeshi [Department of Molecular Neurobiology and Pharmacology, Graduate School of Medicine, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan); Department of Molecular and Cellular Physiology, Shinshu University School of Medicine, 3-1-1 Asahi, Matsumoto, Nagano 390-8621 (Japan); Motohashi, Hozumi [Department of Gene Expression Regulation, Institute of Development, Aging and Cancer, Tohoku University, 4-1 Seiryo-cho, Aoba-ku, Sendai 980-8575 (Japan); Watanabe, Yohei; Ebihara, Tatsuhiko [Biomedical Research Institute, National Institute of Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba 305-8566 (Japan); Nishiyama, Hidetoshi [JEOL Ltd., 1-2 Musashino 3-chome, Akishima, Tokyo 196-8558 (Japan); Sato, Mari [Biomedical Research Institute, National Institute of Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba 305-8566 (Japan); Suga, Mitsuo [JEOL Ltd., 1-2 Musashino 3-chome, Akishima, Tokyo 196-8558 (Japan); Maruyama, Yuusuke; Tsuji, Noriko M. [Biomedical Research Institute, National Institute of Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba 305-8566 (Japan); Yamamoto, Masayuki [Department of Medical Biochemistry, Tohoku University Graduate School of Medicine, 2-1 Seiryo-cho, Aoba-ku, Sendai 980-8575 (Japan); Nishihara, Shoko, E-mail: shoko@soka.ac.jp [Laboratory of Cell Biology, Department of Bioinformatics, Faculty of Engineering, Soka University, 1-236 Tangi-machi, Hachioji, Tokyo 192-8577 (Japan); Sato, Chikara, E-mail: ti-sato@aist.go.jp [Biomedical Research Institute, National Institute of Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba 305-8566 (Japan)

    2014-08-01

    Correlative light-electron microscopy of cells in a natural environment of aqueous liquid facilitates high-throughput observation of protein complex formation. ASEM allows the inverted SEM to observe the wet sample from below, while an optical microscope observes it from above quasi-simultaneously. The disposable ASEM dish with a silicon nitride (SiN) film window can be coated variously to realize the primary-culture of substrate-sensitive cells in a few milliliters of culture medium in a stable incubator environment. Neuron differentiation, neural networking, proplatelet-formation and phagocytosis were captured by optical or fluorescence microscopy, and imaged at high resolution by gold-labeled immuno-ASEM with/without metal staining. Fas expression on the cell surface was visualized, correlated to the spatial distribution of F-actin. Axonal partitioning was studied using primary-culture neurons, and presynaptic induction by GluRδ2-N-terminus-linked fluorescent magnetic beads was correlated to the presynaptic-marker Bassoon. Further, megakaryocytes secreting proplatelets were captured, and P-selectins with adherence activity were localized to some of the granules present by immuno-ASEM. The phagocytosis of lactic acid bacteria by dendritic cells was also imaged. Based on these studies, ASEM correlative microscopy promises to allow the study of various mesoscopic-scale dynamics in the near future. - Highlights: • In situ correlative light electron microscopy of samples in open solution by ASEM. • Primary cultures for in-solution CLEM by developing SiN-film coating methods • First visualization of fluorescent magnetic beads in aqueous solution by CLEM. • Presynaptic induction of neurons by GluRδ2-N-terminus-coated beads studied by CLEM. • Axonal partitioning, bacterial phagocytosis, platelet formation imaged by CLEM.

  17. Correlative infrared-electron nanoscopy reveals the local structure-conductivity relationship in zinc oxide nanowires.

    Science.gov (United States)

    Stiegler, J M; Tena-Zaera, R; Idigoras, O; Chuvilin, A; Hillenbrand, R

    2012-01-01

    High-resolution characterization methods play a key role in the development, analysis and optimization of nanoscale materials and devices. Because of the various material properties, only a combination of different characterization techniques provides a comprehensive understanding of complex functional materials. Here we introduce correlative infrared-electron nanoscopy, a novel method yielding transmission electron microscope and infrared near-field images of one and the same nanostructure. While transmission electron microscopy provides structural information up to the atomic level, infrared near-field imaging yields nanoscale maps of chemical composition and conductivity. We demonstrate the method's potential by studying the relation between conductivity and crystal structure in ZnO nanowire cross-sections. The combination of infrared conductivity maps and the local crystal structure reveals a radial free-carrier gradient, which inversely correlates to the density of extended crystalline defects. Our method opens new avenues for studying the local interplay between structure, conductivity and chemical composition in widely different material systems.

  18. Correlative infrared-electron nanoscopy reveals the local structure-conductivity relationship in zinc oxide nanowires

    Science.gov (United States)

    Stiegler, J. M.; Tena-Zaera, R.; Idigoras, O.; Chuvilin, A.; Hillenbrand, R.

    2012-10-01

    High-resolution characterization methods play a key role in the development, analysis and optimization of nanoscale materials and devices. Because of the various material properties, only a combination of different characterization techniques provides a comprehensive understanding of complex functional materials. Here we introduce correlative infrared-electron nanoscopy, a novel method yielding transmission electron microscope and infrared near-field images of one and the same nanostructure. While transmission electron microscopy provides structural information up to the atomic level, infrared near-field imaging yields nanoscale maps of chemical composition and conductivity. We demonstrate the method's potential by studying the relation between conductivity and crystal structure in ZnO nanowire cross-sections. The combination of infrared conductivity maps and the local crystal structure reveals a radial free-carrier gradient, which inversely correlates to the density of extended crystalline defects. Our method opens new avenues for studying the local interplay between structure, conductivity and chemical composition in widely different material systems.

  19. Correlative light/electron microscopy for the investigation of microbial mats from Black Sea Cold Seeps.

    Science.gov (United States)

    Wrede, Christoph; Heller, Christina; Reitner, Joachim; Hoppert, Michael

    2008-05-01

    In several fields of cell biology, correlative microscopy is applied to compare the structure of objects at high resolution under the electron microscope with low resolution light microscopy images of the same sample. It is, however, difficult to prepare samples and marker systems that are applicable for both microscopic techniques for the same specimen at the same time. In our studies, we used microbial mats from Cold Seep communities for a simple and rapid correlative microscopy method. The mats consist of bacterial and archaeal microorganisms, coupling reverse methanogenesis to the reduction of sulfate. The reverse methanogenic pathway also generates carbonates that precipitate inside the mat and may be the main reason for the formation of a microbial reef. The mat shows highly differentiated aggregates of various organisms, tightly interconnected by extracellular polysaccharides. In order to investigate the role of EPS as adhesive mucilage for the biofilm and as a precipitation matrix for carbonate minerals, samples were embedded in a hydrophilic resin (Lowicryl K4 M). Sections were suitable for light as well as electron microscopy in combination with lectins, either labeled with a fluorescent marker or with colloidal gold. This allows lectin mapping at low resolution for light microscopy in direct comparison with a highly resolved electron microscopic image.

  20. Correlative Aspects of the Solar Electron Neutrino Flux and Solar Activity

    Science.gov (United States)

    Wilson, Robert M.

    2000-01-01

    Between 1970 and 1994, the Homestake Solar Neutrino Detector obtained 108 observations of the solar electron neutrino flux (less than 0.814 MeV). The "best fit" values derived from these observations suggest an average daily production rate of about 0.485 Ar-37 atom per day, a rate equivalent to about 2.6 SNU (solar neutrino units) or about a factor of 3 below the expected rate from the standard solar model. In order to explain, at least, a portion of this discrepancy, some researchers have speculated that the flux of solar neutrinos is variable, possibly being correlated with various markers of the solar cycle (e.g., sunspot number, the Ap index, etc.). In this paper, using the larger "standard data set," the issue of correlative behavior between solar electron neutrino flux and solar activity is re-examined. The results presented here clearly indicate that no statistically significant association exists between any of the usual markers of solar activity and the solar electron neutrino flux.

  1. Mapping soil deformation around plant roots using in vivo 4D X-ray Computed Tomography and Digital Volume Correlation.

    Science.gov (United States)

    Keyes, S D; Gillard, F; Soper, N; Mavrogordato, M N; Sinclair, I; Roose, T

    2016-06-14

    The mechanical impedance of soils inhibits the growth of plant roots, often being the most significant physical limitation to root system development. Non-invasive imaging techniques have recently been used to investigate the development of root system architecture over time, but the relationship with soil deformation is usually neglected. Correlative mapping approaches parameterised using 2D and 3D image data have recently gained prominence for quantifying physical deformation in composite materials including fibre-reinforced polymers and trabecular bone. Digital Image Correlation (DIC) and Digital Volume Correlation (DVC) are computational techniques which use the inherent material texture of surfaces and volumes, captured using imaging techniques, to map full-field deformation components in samples during physical loading. Here we develop an experimental assay and methodology for four-dimensional, in vivo X-ray Computed Tomography (XCT) and apply a Digital Volume Correlation (DVC) approach to the data to quantify deformation. The method is validated for a field-derived soil under conditions of uniaxial compression, and a calibration study is used to quantify thresholds of displacement and strain measurement. The validated and calibrated approach is then demonstrated for an in vivo test case in which an extending maize root in field-derived soil was imaged hourly using XCT over a growth period of 19h. This allowed full-field soil deformation data and 3D root tip dynamics to be quantified in parallel for the first time. This fusion of methods paves the way for comparative studies of contrasting soils and plant genotypes, improving our understanding of the fundamental mechanical processes which influence root system development.

  2. Importance of conduction electron correlation in a Kondo lattice, Ce{sub 2}CoSi{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Patil, Swapnil; Pandey, Sudhir K; Medicherla, V R R; Singh, R S; Bindu, R; Sampathkumaran, E V; Maiti, Kalobaran, E-mail: kbmaiti@tifr.res.i [Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai-400 005 (India)

    2010-06-30

    Kondo systems are usually described by the interaction of the correlation induced local moments with the highly itinerant conduction electrons. Here, we study the role of electron correlations among conduction electrons in the electronic structure of a Kondo lattice compound, Ce{sub 2}CoSi{sub 3}, using high resolution photoemission spectroscopy and ab initio band structure calculations, where Co 3d electrons contribute in the conduction band. High energy resolution employed in the measurements helped to reveal the signatures of Ce 4f states derived Kondo resonance features at the Fermi level and the dominance of Co 3d contributions at higher binding energies in the conduction band. The lineshape of the experimental Co 3d band is found to be significantly different from that obtained from the band structure calculations within the local density approximations, LDA. Consideration of electron-electron Coulomb repulsion, U, among Co 3d electrons within the LDA + U method leads to a better representation of experimental results. The signature of an electron correlation induced satellite feature is also observed in the Co 2p core level spectrum. These results clearly demonstrate the importance of the electron correlation among conduction electrons in deriving the microscopic description of such Kondo systems.

  3. Electronic structure and correlations of vitamin B12 studied within the Haldane-Anderson impurity model

    Science.gov (United States)

    Kandemir, Zafer; Mayda, Selma; Bulut, Nejat

    2016-04-01

    We study the electronic structure and correlations of vitamin B12 (cyanocobalamine) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition-metal impurity in a semiconductor host. The parameters of the effective Haldane-Anderson model are obtained within the Hartree-Fock (HF) approximation. The quantum Monte Carlo (QMC) technique is then used to calculate the one-electron and magnetic correlation functions of this effective model. We observe that new states form inside the semiconductor gap found by HF due to the intra-orbital Coulomb interaction at the impurity 3d orbitals. In particular, the lowest unoccupied states correspond to an impurity bound state, which consists of states from mainly the CN axial ligand and the corrin ring as well as the Co eg-like orbitals. We also observe that the Co (3d) orbitals can develop antiferromagnetic correlations with the surrounding atoms depending on the filling of the impurity bound states. In addition, we make comparisons of the HF+QMC data with the density functional theory calculations. We also discuss the photoabsorption spectrum of cyanocobalamine.

  4. Performance of Dynamically Simulated Reference Patterns for Cross-Correlation Electron Backscatter Diffraction.

    Science.gov (United States)

    Jackson, Brian E; Christensen, Jordan J; Singh, Saransh; De Graef, Marc; Fullwood, David T; Homer, Eric R; Wagoner, Robert H

    2016-08-01

    High-resolution (or "cross-correlation") electron backscatter diffraction analysis (HR-EBSD) utilizes cross-correlation techniques to determine relative orientation and distortion of an experimental electron backscatter diffraction pattern with respect to a reference pattern. The integrity of absolute strain and tetragonality measurements of a standard Si/SiGe material have previously been analyzed using reference patterns produced by kinematical simulation. Although the results were promising, the noise levels were significantly higher for kinematically produced patterns, compared with real patterns taken from the Si region of the sample. This paper applies HR-EBSD techniques to analyze lattice distortion in an Si/SiGe sample, using recently developed dynamically simulated patterns. The results are compared with those from experimental and kinematically simulated patterns. Dynamical patterns provide significantly more precision than kinematical patterns. Dynamical patterns also provide better estimates of tetragonality at low levels of distortion relative to the reference pattern; kinematical patterns can perform better at large values of relative tetragonality due to the ability to rapidly generate patterns relating to a distorted lattice. A library of dynamically generated patterns with different lattice parameters might be used to achieve a similar advantage. The convergence of the cross-correlation approach is also assessed for the different reference pattern types.

  5. Correlation between Peripheral Levels of Brain-Derived Neurotrophic Factor and Hippocampal Volume in Children and Adolescents with Bipolar Disorder

    Directory of Open Access Journals (Sweden)

    Tatiana Lauxen Peruzzolo

    2015-01-01

    Full Text Available Pediatric bipolar disorder (PBD is a serious mental disorder that affects the development and emotional growth of affected patients. The brain derived neurotrophic factor (BDNF is recognized as one of the possible markers of the framework and its evolution. Abnormalities in BDNF signaling in the hippocampus could explain the cognitive decline seen in patients with TB. Our aim with this study was to evaluate possible changes in hippocampal volume in children and adolescents with BD and associate them to serum BDNF. Subjects included 30 patients aged seven to seventeen years from the ProCAB (Program for Children and Adolescents with Bipolar Disorder. We observed mean right and left hippocampal volumes of 41910.55 and 41747.96 mm3, respectively. No statistically significant correlations between peripheral BDNF levels and hippocampal volumes were found. We believe that the lack of correlation observed in this study is due to the short time of evolution of BD in children and adolescents. Besides studies with larger sample sizes to confirm the present findings and longitudinal assessments, addressing brain development versus a control group and including drug-naive patients in different mood states may help clarify the role of BDNF in the brain changes consequent upon BD.

  6. Correlation between Peripheral Levels of Brain-Derived Neurotrophic Factor and Hippocampal Volume in Children and Adolescents with Bipolar Disorder.

    Science.gov (United States)

    Lauxen Peruzzolo, Tatiana; Anes, Mauricio; Kohmann, Andre de Moura; Souza, Ana Claudia Mércio Loredo; Rodrigues, Ramiro Borges; Brun, Juliana Basso; Peters, Roberta; de Aguiar, Bianca Wollenhaupt; Kapczinski, Flavio; Tramontina, Silzá; Rohde, Luis Augusto Paim; Zeni, Cristian Patrick

    2015-01-01

    Pediatric bipolar disorder (PBD) is a serious mental disorder that affects the development and emotional growth of affected patients. The brain derived neurotrophic factor (BDNF) is recognized as one of the possible markers of the framework and its evolution. Abnormalities in BDNF signaling in the hippocampus could explain the cognitive decline seen in patients with TB. Our aim with this study was to evaluate possible changes in hippocampal volume in children and adolescents with BD and associate them to serum BDNF. Subjects included 30 patients aged seven to seventeen years from the ProCAB (Program for Children and Adolescents with Bipolar Disorder). We observed mean right and left hippocampal volumes of 41910.55 and 41747.96 mm(3), respectively. No statistically significant correlations between peripheral BDNF levels and hippocampal volumes were found. We believe that the lack of correlation observed in this study is due to the short time of evolution of BD in children and adolescents. Besides studies with larger sample sizes to confirm the present findings and longitudinal assessments, addressing brain development versus a control group and including drug-naive patients in different mood states may help clarify the role of BDNF in the brain changes consequent upon BD.

  7. A statistical approach to the initial volume problem in Single Particle Analysis by Electron Microscopy.

    Science.gov (United States)

    Sorzano, C O S; Vargas, J; de la Rosa-Trevín, J M; Otón, J; Álvarez-Cabrera, A L; Abrishami, V; Sesmero, E; Marabini, R; Carazo, J M

    2015-03-01

    Cryo Electron Microscopy is a powerful Structural Biology technique, allowing the elucidation of the three-dimensional structure of biological macromolecules. In particular, the structural study of purified macromolecules -often referred as Single Particle Analysis(SPA)- is normally performed through an iterative process that needs a first estimation of the three-dimensional structure that is progressively refined using experimental data. It is well-known the local optimisation nature of this refinement, so that the initial choice of this first structure may substantially change the final result. Computational algorithms aiming to providing this first structure already exist. However, the question is far from settled and more robust algorithms are still needed so that the refinement process can be performed with sufficient guarantees. In this article we present a new algorithm that addresses the initial volume problem in SPA by setting it in a Weighted Least Squares framework and calculating the weights through a statistical approach based on the cumulative density function of different image similarity measures. We show that the new algorithm is significantly more robust than other state-of-the-art algorithms currently in use in the field. The algorithm is available as part of the software suite Xmipp (http://xmipp.cnb.csic.es) and Scipion (http://scipion.cnb.csic.es) under the name "Significant".

  8. A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction

    Science.gov (United States)

    Chatterjee, Koushik; Pastorczak, Ewa; Jawulski, Konrad; Pernal, Katarzyna

    2016-06-01

    A perfect-pairing generalized valence bond (GVB) approximation is known to be one of the simplest approximations, which allows one to capture the essence of static correlation in molecular systems. In spite of its attractive feature of being relatively computationally efficient, this approximation misses a large portion of dynamic correlation and does not offer sufficient accuracy to be generally useful for studying electronic structure of molecules. We propose to correct the GVB model and alleviate some of its deficiencies by amending it with the correlation energy correction derived from the recently formulated extended random phase approximation (ERPA). On the examples of systems of diverse electronic structures, we show that the resulting ERPA-GVB method greatly improves upon the GVB model. ERPA-GVB recovers most of the electron correlation and it yields energy barrier heights of excellent accuracy. Thanks to a balanced treatment of static and dynamic correlation, ERPA-GVB stays reliable when one moves from systems dominated by dynamic electron correlation to those for which the static correlation comes into play.

  9. Spatial resolution and measurement uncertainty of strains in bone and bone-cement interface using digital volume correlation.

    Science.gov (United States)

    Zhu, Ming-Liang; Zhang, Qing-Hang; Lupton, Colin; Tong, Jie

    2016-04-01

    The measurement uncertainty of strains has been assessed in a bone analogue (sawbone), bovine trabecular bone and bone-cement interface specimens under zero load using the Digital Volume Correlation (DVC) method. The effects of sub-volume size, sample constraint and preload on the measured strain uncertainty have been examined. There is generally a trade-off between the measurement uncertainty and the spatial resolution. Suitable sub-volume sizes have been be selected based on a compromise between the measurement uncertainty and the spatial resolution of the cases considered. A ratio of sub-volume size to a microstructure characteristic (Tb.Sp) was introduced to reflect a suitable spatial resolution, and the measurement uncertainty associated was assessed. Specifically, ratios between 1.6 and 4 appear to give rise to standard deviations in the measured strains between 166 and 620 με in all the cases considered, which would seem to suffice for strain analysis in pre as well as post yield loading regimes. A microscale finite element (μFE) model was built from the CT images of the sawbone, and the results from the μFE model and a continuum FE model were compared with those from the DVC. The strain results were found to differ significantly between the two methods at tissue level, consistent in trend with the results found in human bones, indicating mainly a limitation of the current DVC method in mapping strains at this level.

  10. Electron-correlation-induced band renormalization and Mott transition in Ca1-xSrxVO3

    Institute of Scientific and Technical Information of China (English)

    Wang Guang-Tao; Zhang Min-Ping; Zheng Li-Hua

    2011-01-01

    We present the local density approximate+Gutzwiller results for the electronic structure of Ca1-xSryVO3. The substitution of Sr 2+ by Ca2+ reduces the bandwidth,as the V-O-V bond angle decreases from 180°for SrVO3 to about 160°for CaVO3. However,we find that the bandwidth decrease induced by the V-O-V bond angle decrease is smaller as compared to that induced by electron correlation. In correlated electron systems,such as Ca1-xSr. V03,the correlation effect of 3d electrons plays a leading role in determining the bandwidth. The electron correlation effect and crystal field splitting collaboratively determine whether the compounds will be in a metal state or in a Mottinsulator phase.

  11. Dose-volume factors correlating with trismus following chemoradiation for head and neck cancer

    OpenAIRE

    Rao, SD; Saleh, ZH; Setton, J; Tam, M; McBride, SM; Riaz, N.; Deasy, JO; Lee, NY

    2016-01-01

    © 2015 Informa Healthcare. Background. To investigate the dose-volume factors in mastication muscles that are implicated as possible causes of trismus in patients following treatment with intensity-modulated radiotherapy (IMRT) and concurrent chemotherapy for head and neck cancers.Material and methods. All evaluable patients treated at our institution between January 2004 and April 2009 with chemotherapy and IMRT for squamous cell cancers of the oropharynx, nasopharynx, hypopharynx or larynx ...

  12. Neuromimetic Circuits with Synaptic Devices Based on Strongly Correlated Electron Systems

    Science.gov (United States)

    Ha, Sieu D.; Shi, Jian; Meroz, Yasmine; Mahadevan, L.; Ramanathan, Shriram

    2014-12-01

    Strongly correlated electron systems such as the rare-earth nickelates (R NiO3 , R denotes a rare-earth element) can exhibit synapselike continuous long-term potentiation and depression when gated with ionic liquids; exploiting the extreme sensitivity of coupled charge, spin, orbital, and lattice degrees of freedom to stoichiometry. We present experimental real-time, device-level classical conditioning and unlearning using nickelate-based synaptic devices in an electronic circuit compatible with both excitatory and inhibitory neurons. We establish a physical model for the device behavior based on electric-field-driven coupled ionic-electronic diffusion that can be utilized for design of more complex systems. We use the model to simulate a variety of associate and nonassociative learning mechanisms, as well as a feedforward recurrent network for storing memory. Our circuit intuitively parallels biological neural architectures, and it can be readily generalized to other forms of cellular learning and extinction. The simulation of neural function with electronic device analogs may provide insight into biological processes such as decision making, learning, and adaptation, while facilitating advanced parallel information processing in hardware.

  13. Correlative super-resolution fluorescence and electron microscopy of the nuclear pore complex with molecular resolution.

    Science.gov (United States)

    Löschberger, Anna; Franke, Christian; Krohne, Georg; van de Linde, Sebastian; Sauer, Markus

    2014-10-15

    Here, we combine super-resolution fluorescence localization microscopy with scanning electron microscopy to map the position of proteins of nuclear pore complexes in isolated Xenopus laevis oocyte nuclear envelopes with molecular resolution in both imaging modes. We use the periodic molecular structure of the nuclear pore complex to superimpose direct stochastic optical reconstruction microscopy images with a precision of <20 nm on electron micrographs. The correlative images demonstrate quantitative molecular labeling and localization of nuclear pore complex proteins by standard immunocytochemistry with primary and secondary antibodies and reveal that the nuclear pore complex is composed of eight gp210 (also known as NUP210) protein homodimers. In addition, we find subpopulations of nuclear pore complexes with ninefold symmetry, which are found occasionally among the more typical eightfold symmetrical structures.

  14. Effects of valence, geometry and electronic correlations on transport in transition metal benzene sandwich molecules

    Science.gov (United States)

    Karolak, M.; Jacob, D.

    2016-11-01

    We study the impact of the valence and the geometry on the electronic structure and transport properties of different transition metal-benzene sandwich molecules bridging the tips of a Cu nanocontact. Our density-functional calculations show that the electronic transport properties of the molecules depend strongly on the molecular geometry which can be controlled by the nanocontact tips. Depending on the valence of the transition metal center certain molecules can be tuned in and out of half-metallic behaviour facilitating potential spintronics applications. We also discuss our results in the framework of an Anderson impurity model, indicating cases where the inclusion of local correlations alters the ground state qualitatively. For Co and V centered molecules we find indications of an orbital Kondo effect.

  15. Enhanced thermoelectric power and electronic correlations in RuSe2

    Science.gov (United States)

    Wang, Kefeng; Wang, Aifeng; Tomic, A.; Wang, Limin; Abeykoon, A. M. Milinda; Dooryhee, E.; Billinge, S. J. L.; Petrovic, C.

    2015-04-01

    We report the electronic structure, electric and thermal transport properties of Ru1-xIrxSe2 (x ≤ 0.2). RuSe2 is a semiconductor that crystallizes in a cubic pyrite unit cell. The Seebeck coefficient of RuSe2 exceeds -200 μV/K around 730 K. Ir substitution results in the suppression of the resistivity and the Seebeck coefficient, suggesting the removal of the peaks in density of states near the Fermi level. Ru0.8Ir0.2Se2 shows a semiconductor-metal crossover at about 30 K. The magnetic field restores the semiconducting behavior. Our results indicate the importance of the electronic correlations in enhanced thermoelectricity of RuSb2.

  16. Enhanced thermoelectric power and electronic correlations in RuSe2

    Directory of Open Access Journals (Sweden)

    Kefeng Wang

    2015-04-01

    Full Text Available We report the electronic structure, electric and thermal transport properties of Ru1−xIrxSe2 (x ≤ 0.2. RuSe2 is a semiconductor that crystallizes in a cubic pyrite unit cell. The Seebeck coefficient of RuSe2 exceeds −200 μV/K around 730 K. Ir substitution results in the suppression of the resistivity and the Seebeck coefficient, suggesting the removal of the peaks in density of states near the Fermi level. Ru0.8Ir0.2Se2 shows a semiconductor-metal crossover at about 30 K. The magnetic field restores the semiconducting behavior. Our results indicate the importance of the electronic correlations in enhanced thermoelectricity of RuSb2.

  17. Design of a correlation electron cyclotron emission diagnostic for Alcator C-Moda)

    Science.gov (United States)

    Sung, C.; White, A. E.; Irby, J. H.; Leccacorvi, R.; Vieira, R.; Oi, C. Y.; Peebles, W. A.; Nguyen, X.

    2012-10-01

    A correlation electron cyclotron emission (CECE) diagnostic has been installed in Alcator C-Mod. In order to measure electron temperature fluctuations, this diagnostic uses a spectral decorrelation technique. Constraints obtained with nonlinear gyrokinetic simulations guided the design of the optical system and receiver. The CECE diagnostic is designed to measure temperature fluctuations which have kθ ≤ 4.8 cm-1 (kθρs < 0.5) using a well-focused beam pattern. Because the CECE diagnostic is a dedicated turbulence diagnostic, the optical system is also flexible, which allows for various collimating lenses and antenna to be used. The system overview and the demonstration of its operability as designed are presented in this paper.

  18. Correlation between morphology, electron band structure, and resistivity of Pb atomic chains on the Si(5 5 3)-Au surface.

    Science.gov (United States)

    Jałochowski, M; Kwapiński, T; Łukasik, P; Nita, P; Kopciuszyński, M

    2016-07-20

    Structural and electron transport properties of multiple Pb atomic chains fabricated on the Si(5 5 3)-Au surface are investigated using scanning tunneling spectroscopy, reflection high electron energy diffraction, angular resolved photoemission electron spectroscopy and in situ electrical resistance. The study shows that Pb atomic chains growth modulates the electron band structure of pristine Si(5 5 3)-Au surface and hence changes its sheet resistivity. Strong correlation between chains morphology, electron band structure and electron transport properties is found. To explain experimental findings a theoretical tight-binding model of multiple atomic chains interacting on effective substrate is proposed.

  19. SU-E-T-72: A Retrospective Correlation Analysis On Dose-Volume Control Points and Treatment Outcomes

    Energy Technology Data Exchange (ETDEWEB)

    Roy, A; Nohadani, O [Northwestern University, Evanston, IL (United States); Refaat, T; Bacchus, I; Cutright, D; Sathiaseelan, V; Mittal, B [Northwestern University, Chicago, IL (United States)

    2015-06-15

    Purpose: To quantify correlation between dose-volume control points and treatment outcomes. Specifically, two outcomes are analyzed: occurrence of radiation induced dysphagia and target complications. The results inform the treatment planning process when competing dose-volume criteria requires relaxations. Methods: 32 patients, treated with whole-field sequential intensity modulated radiation therapy during 2009–2010 period, are considered for this study. Acute dysphagia that is categorized into 3 grades is observed on all patients. 3 patients are observed in grade 1, 17 patients in grade 2, and 12 patients in grade 3. Ordinal logistic regression is employed to establish correlations between grades of dysphagia and dose to cervico-thoracic esophagus. Particularly, minimum (Dmin), mean (Dmean), and maximum (Dmax) dose control points are analyzed. Additionally, target complication, which includes local-regional recurrence and/or distant metastasis, is observed on 4 patients. Binary logistic regression is used to quantify correlation between target complication and four dose control points. Namely, ICRU recommended dose control points, D2, D50, D95, and D98 are analyzed. Results: For correlation with dysphagia, Dmin on cervico-thoracic esophagus is statistically significant (p-value = 0.005). Additionally, Dmean on cervico-thoracic esophagus is also significant in association with dysphagia (p-value = 0.012). However, no correlation was observed between Dmax and dysphagia (p-value = 0.263). For target complications, D50 on the target is a statistically significant dose control point (p-value = 0.032). No correlations were observed between treatment complications and D2 (p-value = 0.866), D95 (p-value = 0.750), and D98 (p-value = 0.710) on the target. Conclusion: Significant correlations are observed between radiation induced dysphagia and Dmean (and Dmin) to cervico-thoracic esophagus. Additionally, correlation between target complications and median dose to target

  20. Long-term global and regional brain volume changes following severe traumatic brain injury: A longitudinal study with clinical correlates

    DEFF Research Database (Denmark)

    Sidaros, Annette; Skimminge, Arnold Jesper Møller; Liptrot, Matthew George;

    2009-01-01

    Traumatic brain injury (TBI) results in neurodegenerative changes that progress for months, perhaps even years post-injury. However, there is little information on the spatial distribution and the clinical significance of this late atrophy. In 24 patients who had sustained severe TBI we acquired 3D...... scan time point using SIENAX. Regional distribution of atrophy was evaluated using tensor-based morphometry (TBM). At the first scan time point, brain parenchymal volume was reduced by mean 8.4% in patients as compared to controls. During the scan interval, patients exhibited continued atrophy...... with percent brain volume change (%BVC) ranging between − 0.6% and − 9.4% (mean − 4.0%). %BVC correlated significantly with injury severity, functional status at both scans, and with 1-year outcome. Moreover, %BVC improved prediction of long-term functional status over and above what could be predicted using...

  1. Correlational and thermodynamic properties of finite-temperature electron liquids in the hypernetted-chain approximation

    Science.gov (United States)

    Tanaka, Shigenori

    2016-12-01

    Correlational and thermodynamic properties of homogeneous electron liquids at finite temperatures are theoretically analyzed in terms of dielectric response formalism with the hypernetted-chain (HNC) approximation and its modified version. The static structure factor and the local-field correction to describe the strong Coulomb-coupling effects beyond the random-phase approximation are self-consistently calculated through solution to integral equations in the paramagnetic (spin unpolarized) and ferromagnetic (spin polarized) states. In the ground state with the normalized temperature θ =0 , the present HNC scheme well reproduces the exchange-correlation energies obtained by quantum Monte Carlo (QMC) simulations over the whole fluid phase (the coupling constant rs≤100 ), i.e., within 1% and 2% deviations from putative best QMC values in the paramagnetic and ferromagnetic states, respectively. As compared with earlier studies based on the Singwi-Tosi-Land-Sjölander and modified convolution approximations, some improvements on the correlation energies and the correlation functions including the compressibility sum rule are found in the intermediate to strong coupling regimes. When applied to the electron fluids at intermediate Fermi degeneracies (θ ≈1 ), the static structure factors calculated in the HNC scheme show good agreements with the results obtained by the path integral Monte Carlo (PIMC) simulation, while a small negative region in the radial distribution function is observed near the origin, which may be associated with a slight overestimation for the exchange-correlation hole in the HNC approximation. The interaction energies are calculated for various combinations of density and temperature parameters ranging from strong to weak degeneracy and from weak to strong coupling, and the HNC values are then parametrized as functions of rs and θ. The HNC exchange-correlation free energies obtained through the coupling-constant integration show reasonable

  2. Visceral sensitivity correlates with decreased regional gray matter volume in healthy volunteers: a voxel-based morphometry study.

    Science.gov (United States)

    Elsenbruch, Sigrid; Schmid, Julia; Kullmann, Jennifer S; Kattoor, Joswin; Theysohn, Nina; Forsting, Michael; Kotsis, Vassilios

    2014-02-01

    Regional changes in brain structure have been reported in patients with altered visceral sensitivity and chronic abdominal pain, such as in irritable bowel syndrome. It remains unknown whether structural brain changes are associated with visceral sensitivity. Therefore, we present the first study in healthy individuals to address whether interindividual variations in gray matter volume (GMV) in pain-relevant regions correlate with visceral sensitivity. In 92 healthy young adults (52 female), we assessed rectal sensory and pain thresholds and performed voxel-based morphometry (VBM) to compute linear regression models with visceral sensory and pain thresholds, respectively, as independent variable and GMV in a priori-defined regions of interest (ROIs) as dependent variable. All results were familywise error (FWE) corrected at a level of PFWEpain, without evidence of sex differences. Lower rectal sensory threshold (ie, increased sensitivity) correlated significantly with reduced GMV in the thalamus, insula, posterior cingulate cortex, ventrolateral and orbitofrontal prefrontal cortices, amygdala, and basal ganglia (all PFWEpain threshold was associated with reduced GMV in the right thalamus (PFWE=.051). These are the first data supporting that increased visceral sensitivity correlates with decreased gray matter volume in pain-relevant brain regions. These findings support that alterations in brain morphology not only occur in clinical pain conditions but also occur according to normal interindividual variations in visceral sensitivity. Copyright © 2013 International Association for the Study of Pain. Published by Elsevier B.V. All rights reserved.

  3. Accurate exchange-correlation energies for the warm dense electron gas

    OpenAIRE

    Malone, FD; Blunt, NS; Brown, EW; Lee, DKK; Spencer, JS; Foulkes, WMC; Shepherd, JJ

    2016-01-01

    Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the $k$-space configurati...

  4. Femtosecond x-ray free electron laser pulse duration measurement from spectral correlation function

    Directory of Open Access Journals (Sweden)

    A. A. Lutman

    2012-03-01

    Full Text Available We present a novel method for measuring the duration of femtosecond x-ray pulses from self-amplified spontaneous emission free electron lasers by performing statistical analysis in the spectral domain. Analytical expressions of the spectral correlation function were derived in the linear regime to extract both the pulse duration and the spectrometer resolution. Numerical simulations confirmed that the method can be also used in the nonlinear regime. The method was demonstrated experimentally at the Linac Coherent Light Source by measuring pulse durations down to 13 fs FWHM.

  5. Inhomogeneous electronic state near the insulator-to-metal transition in the correlated oxide VO2

    Science.gov (United States)

    Frenzel, A.; Qazilbash, M. M.; Brehm, M.; Chae, Byung-Gyu; Kim, Bong-Jun; Kim, Hyun-Tak; Balatsky, A. V.; Keilmann, F.; Basov, D. N.

    2009-09-01

    We investigate the percolative insulator-to-metal transition (IMT) in films of the correlated material vanadium dioxide (VO2) . Scattering-type scanning near-field infrared microscopy and atomic force microscopy were used to explore the relationship between the nucleation of metallic regions and the topography in insulating VO2 . We demonstrate that the IMT begins within 10 nm from grain boundaries and crevices by using mean curvature and statistical analysis. We also observe coexistence of insulating and metallic domains in a single crystalline grain that points to intrinsic inhomogeneity in VO2 due to competing electronic phases in the IMT regime.

  6. Communication: Uncovering correlated vibrational cooling and electron transfer dynamics with multidimensional spectroscopy

    Science.gov (United States)

    Guo, Zhenkun; Giokas, Paul G.; Cheshire, Thomas P.; Williams, Olivia F.; Dirkes, David J.; You, Wei; Moran, Andrew M.

    2016-09-01

    Analogues of 2D photon echo methods in which two population times are sampled have recently been used to expose heterogeneity in chemical kinetics. In this work, the two population times sampled for a transition metal complex are transformed into a 2D rate spectrum using the maximum entropy method. The 2D rate spectrum suggests heterogeneity in the vibrational cooling (VC) rate within the ensemble. In addition, a cross peak associated with VC and back electron transfer (BET) dynamics reveals correlation between the two processes. We hypothesize that an increase in the strength of solute-solvent interactions, which accelerates VC, drives the system toward the activationless regime of BET.

  7. Short Range Correlations in Nuclei at Large xbj through Inclusive Quasi-Elastic Electron Scattering

    Energy Technology Data Exchange (ETDEWEB)

    Ye, Zhihong [Univ. of Virginia, Charlottesville, VA (United States)

    2013-12-01

    The experiment, E08-014, in Hall-A at Jefferson Lab aims to study the short-range correlations (SRC) which are necessary to explain the nuclear strength absent in the mean field theory. The cross sections for 2H, 3He, 4He, 12C, 40Ca and 48Ca, were measured via inclusive quasi-elastic electron scattering from these nuclei in a Q2 range between 0.8 and 2.8 (GeV/c)2 for x>1. The cross section ratios of heavy nuclei to 2H were extracted to study two-nucleon SRC for 1

  8. 2-Dimensional CFD Simulation and Correlation Development for Optimization of Fin Heatsinks in Electronic Cooling

    Institute of Scientific and Technical Information of China (English)

    Jing YANG; Li WANG; Huazhi LI

    2001-01-01

    CFD has penetrated into the field of electronic cooling for some time. Both parallel and staggered plate fin heatsinks are widely used in modern computers. This paper presents the ways to make most use of CFD in optimization design of those heatsinks: the flow and heat transfer of staggered and parallel plate fm heatsinks of various geometry were simulated by using Fluent 5.0 commercial CFD code. Based on 60 different simulation solutions, two correlations, concerning Nusselt number and friction factor as the functions of geometrical and operational parameters of the heatsinks were developed. The presentation parameter examination was also performed by comparing the numerical solutions with the analytical solutions of parallel plate arrays, showing that the correct parameters are used in the correlations.

  9. Using Electronic Patient Records to Discover Disease Correlations and Stratify Patient Cohorts

    DEFF Research Database (Denmark)

    Roque, Francisco S.; Jensen, Peter B.; Schmock, Henriette

    2011-01-01

    Electronic patient records remain a rather unexplored, but potentially rich data source for discovering correlations between diseases. We describe a general approach for gathering phenotypic descriptions of patients from medical records in a systematic and non-cohort dependent manner. By extracting...... phenotype information from the free-text in such records we demonstrate that we can extend the information contained in the structured record data, and use it for producing fine-grained patient stratification and disease co-occurrence statistics. The approach uses a dictionary based on the International...... Classification of Disease ontology and is therefore in principle language independent. As a use case we show how records from a Danish psychiatric hospital lead to the identification of disease correlations, which subsequently can be mapped to systems biology frameworks....

  10. The Detection of Defects in Optical Fibers Using a Hybrid Opto-electronic Correlator

    Institute of Scientific and Technical Information of China (English)

    LIU Yange; LIU Wei; ZHANG Yimo; ZHOU Ge

    2000-01-01

    A hybrid opto-electronic correlator for detecting defects in optical fibers is proposed. After the light from a He-Ne laser being expanded and filtered it is not collimated but directly passes a Fourier transform lens and illuminates a reference fiber and a test fiber at the same input plane. The Fourier transform spectrum of the two fibers is therefore obtained at the rear focal plane of the lens, where it is sampled via a CCD array connected with a computer through a frame grabber. The computer performs filter, inverse Fourier transform and setting threshold operation on classification. The system is an equivalent of joint transform correlator with a Fourier lens of long focal length. The experiment results for optical fibers having incoordinate defects are presented. The results indicate that the system can be used for fiber defect detection, and has the advantages of high identification, compact configuration, easy adjustment and flexible manipulation.

  11. Anderson localization and its ramifications disorder, phase coherence and electron correlations

    CERN Document Server

    Kettemann, S

    2003-01-01

    The phenomenon of localization of the electronic wave function in a random medium can be regarded as the key manifestation of quantum coherence in a condensed matter system. As one of the most remarkable phenomena in condensed matter physics discovered in the 20th century, the localization problem is an indispensable part of the theory of the quantum Hall effects and rivals superconductivity in its significance as a manifestation of quantum coherence at a macroscopic scale. The present volume, written by some of the leading experts in the field, is intended to highlight some of the recent progress in the field of localization, with particular emphasis on the effect of interactions on quantum coherence. The chapters are written in textbook style and should serve as a reliable and thorough introduction for advanced students or researchers already working in the field of mesoscopic physics.

  12. Correlated trends of coexisting magnetism and superconductivity in optimally electron-doped oxypnictides.

    Science.gov (United States)

    Sanna, S; Carretta, P; Bonfà, P; Prando, G; Allodi, G; De Renzi, R; Shiroka, T; Lamura, G; Martinelli, A; Putti, M

    2011-11-25

    We report on the recovery of the short-range static magnetic order and on the concomitant degradation of the superconducting state in optimally F-doped SmFe(1-x)Ru(x)AsO(0.85)F(0.15) for 0.1≤x≲0.5. The two reduced order parameters coexist within nanometer-size domains in the FeAs layers and eventually disappear around a common critical threshold x(c)~0.6. Superconductivity and magnetism are shown to be closely related to two distinct well-defined local electronic environments of the FeAs layers. The two transition temperatures, controlled by the isoelectronic and diamagnetic Ru substitution, scale with the volume fraction of the corresponding environments. This fact indicates that superconductivity is assisted by magnetic fluctuations, which are frozen whenever a short-range static order appears, and totally vanish above the magnetic dilution threshold x(c).

  13. Correlation analysis for preseismic total electron content anomalies around the 2011 Tohoku-Oki earthquake

    Science.gov (United States)

    Iwata, Takuya; Umeno, Ken

    2016-09-01

    We can observe the changes of Total Electron Content, TEC, in ionosphere by analyzing the data from Global Navigation Satellite Systems (GNSS) satellites. Up to now, preseismic TEC anomalies have been reported in several papers. However, they are not so clear as coseismic TEC anomalies, and their analysis methods have some problems for practical earthquake prediction. One factor making it difficult to detect TEC anomalies is large noises in TEC data. Nonnegligible TEC disturbances are caused by many natural mechanisms. To overcome this difficulty, we propose correlation analyses between one GNSS station and GNSS stations surrounding it. First, we model TEC time series over a few hours using polynomial functions of time. Second, we calculate prediction errors as the departure of the TEC time series from the models over time scale of a few minutes and define it as the TEC anomaly. Third, we calculate the correlation between anomaly of one GNSS station and those at the surrounding stations. Although such a correlation method has long been used for radio communications, in particular for spread spectrum communications and very long baseline interferometry to increase signal-to-noise ratio, it has not been widely applied for TEC analysis. As a result of our method, we demonstrate that the correlation analysis can detect preseismic anomalies about 1 h before the 2011 Tohoku-Oki earthquake on 11 March (Mw 9.0), 20 min before the foreshock on 9 March and 40 min before the aftershock on 7 April (Mw 7.3).

  14. Whole brain volume changes and its correlation with clinical symptom severity in patients with schizophrenia: A DARTEL-based VBM study.

    Science.gov (United States)

    Kim, Gwang-Won; Kim, Yun-Hyeon; Jeong, Gwang-Woo

    2017-01-01

    The purpose of this study was to evaluate gray matter (GM) and white matter (WM) volume alterations in whole-brain structures in patients with schizophrenia and healthy controls using voxel-based morphometry (VBM), and further to assess the correlation between GM and WM volume variations and symptom severity in schizophrenia. A total of 22 patients with schizophrenia and 22 age-matched healthy controls participated. Magnetic resonance image data were processed using SPM8 software with diffeomorphic anatomical registration via an exponentiated Lie algebra (DARTEL) algorithm. Patients with schizophrenia exhibited significantly decreased GM volumes of the insula, superior temporal gyrus (STG), gyrus rectus, and anterior cingulate cortex (ACC) compared with healthy controls. The GM volumes of the STG and gyrus rectus were negatively correlated with the positive scales on the Positive and Negative Syndrome Scale (PANSS) and those of the STG and ACC were negatively correlated with the negative scales. The durations of illness in schizophrenia were negatively correlated with the GM volumes of the insula, STG, and ACC. Patients with schizophrenia exhibited significantly decreased WM volumes of the superior frontal gyrus, inferior temporal gyrus, and STG. The WM volumes of the STG were negatively correlated with the duration of illness. Our findings suggest that GM and WM volume abnormalities in the STG are associated with the psychopathology of schizophrenia.

  15. Restricted Path-Integral Molecular Dynamics for Simulating the Correlated Electron Plasma in Warm Dense Matter

    Science.gov (United States)

    Kapila, Vivek; Deymier, Pierre; Runge, Keith

    2011-10-01

    Several areas of study including heavy ion beam, large scale laser, and high pressure or Thomson scattering studies necessitate a fundamental understanding of warm dense matter (WDM) i.e. matter at high temperature and high density. The WDM regime, however, lacks any adequate highly developed class of simulation methods. Recent progress to address this deficit has been the development of orbital-free Density Functional Theory (ofDFT). However, scant benchmark information is available on temperature and pressure dependence of simple but realistic models in WDM regime. The present work aims to fill this critical gap using the restricted path-integral molecular dynamics (rPIMD) method. Within the discrete path integral representation, electrons are described as harmonic necklaces. Quantum exchange takes the form of cross linking between electron necklaces. The fermion sign problem is addressed by restricting the density matrix to positive values. The molecular dynamics algorithm is employed to sample phase space. Here, we focus on the behavior of strongly correlated electron plasmas under WDM conditions. We compute the kinetic and potential energies and compare them to those obtained with the ofDFT method. Several areas of study including heavy ion beam, large scale laser, and high pressure or Thomson scattering studies necessitate a fundamental understanding of warm dense matter (WDM) i.e. matter at high temperature and high density. The WDM regime, however, lacks any adequate highly developed class of simulation methods. Recent progress to address this deficit has been the development of orbital-free Density Functional Theory (ofDFT). However, scant benchmark information is available on temperature and pressure dependence of simple but realistic models in WDM regime. The present work aims to fill this critical gap using the restricted path-integral molecular dynamics (rPIMD) method. Within the discrete path integral representation, electrons are described as

  16. Do skeletal cephalometric characteristics correlate with condylar volume, surface and shape? A 3D analysis

    OpenAIRE

    Saccucci Matteo; Polimeni Antonella; Festa Felice; Tecco Simona

    2012-01-01

    Abstract Objective The purpose of this study was to determine the condylar volume in subjects with different mandibular divergence and skeletal class using cone-beam computed tomography (CBCT) and analysis software. Materials and methods For 94 patients (46 females and 48 males; mean age 24.3 ± 6.5 years), resultant rendering reconstructions of the left and right temporal mandibular joints (TMJs) were obtained. Subjects were then classified on the base of ANB angle the GoGn-SN angle in three ...

  17. Polaron Mass and Electron-Phonon Correlations in the Holstein Model

    Directory of Open Access Journals (Sweden)

    Marco Zoli

    2010-01-01

    Full Text Available The Holstein Molecular Crystal Model is investigated by a strong coupling perturbative method which, unlike the standard Lang-Firsov approach, accounts for retardation effects due to the spreading of the polaron size. The effective mass is calculated to the second perturbative order in any lattice dimensionality for a broad range of (antiadiabatic regimes and electron-phonon couplings. The crossover from a large to a small polaron state is found in all dimensionalities for adiabatic and intermediate adiabatic regimes. The phonon dispersion largely smoothes such crossover which is signalled by polaron mass enhancement and on-site localization of the correlation function. The notion of self-trapping together with the conditions for the existence of light polarons, mainly in two- and three-dimensions, is discussed. By the imaginary time path integral formalism I show how nonlocal electron-phonon correlations, due to dispersive phonons, renormalize downwards the e-ph coupling justifying the possibility for light and essentially small 2D Holstein polarons.

  18. Nonlocal Wigner-like correlation energy density functional: parametrization and tests on two-electron systems.

    Science.gov (United States)

    Katriel, Jacob; Bauer, Michael; Springborg, Michael; McCarthy, Shane P; Thakkar, Ajit J

    2007-07-14

    Reparametrization of Wigner's correlation energy density functional yields a very close fit to the correlation energies of the helium isoelectronic sequence. However, a quite different reparametrization is required to obtain an equally close fit to the isoelectronic sequence of Hooke's atom. In an attempt to avoid having to reparametrize the functional for different choices of the one-body potential, we propose a parametrization that depends on global characteristics of the ground-state electron density as quantified by scale-invariant combinations of expectation values of local one-body operators. This should be viewed as an alternative to the density-gradient paradigm, allowing one to introduce the nonlocal dependence of the density functional on the density in a possibly more effective way. Encouraging results are obtained for two-electron systems with one-body potentials of the form r(zeta) with zeta=-12,+12,1, which span the range between the Coulomb potential (zeta=-1) and the Hooke potential (zeta=2).

  19. Genetic correlations between brain volumes and the WAIS-III dimensions of verbal comprehension, working memory, perceptual organization, and processing speed

    DEFF Research Database (Denmark)

    Posthuma, Daniëlle; Baare, Wim F.C.; Hulshoff Pol, Hilleke E.;

    2003-01-01

    to cerebellar volume. Verbal Comprehension was not related to any of the three brain volumes. It is concluded that brain volumes are genetically related to intelligence which suggests that genes that influence brain volume may also be important for intelligence. It is also noted however, that the direction......We recently showed that the correlation of gray and white matter volume with full scale IQ and the Working Memory dimension are completely mediated by common genetic factors (Posthuma et al., 2002). Here we examine whether the other WAIS III dimensions (Verbal Comprehension, Perceptual Organization...... to Working Memory capacity (r = 0.27). This phenotypic correlation is completely due to a common underlying genetic factor. Processing Speed was genetically related to white matter volume (r(g) = 0.39). Perceptual Organization was both genetically (r(g) = 0.39) and environmentally (r(e) = -0.71) related...

  20. Emission of correlated electron pairs from Au(111) and Cu(111) surfaces under low-energy electron impact: Contribution of surface states, d-states and spin effects

    Energy Technology Data Exchange (ETDEWEB)

    Samarin, S., E-mail: samar@physics.uwa.edu.au [Centre for Atomic, Molecular and Surface Physics, University of Western Australia, Perth, WA 6009 (Australia); Research Institute of Physics, St. Petersburg University, St. Petersburg (Russian Federation); Artamonov, O.M. [Research Institute of Physics, St. Petersburg University, St. Petersburg (Russian Federation); Guagliardo, P. [Centre for Microscopy, Characterisation and Analysis, UWA, Perth (Australia); Pravica, L. [Centre for Atomic, Molecular and Surface Physics, University of Western Australia, Perth, WA 6009 (Australia); Baraban, A. [Research Institute of Physics, St. Petersburg University, St. Petersburg (Russian Federation); Schumann, F.O. [Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle (Germany); Williams, J.F. [Centre for Atomic, Molecular and Surface Physics, University of Western Australia, Perth, WA 6009 (Australia)

    2015-01-15

    Highlights: • Spin-polarized two-electron spectroscopy (e,2e) was applied for studying surface states on Cu(111) and Au(111). • Relative (to d-states) contribution of surface states in the (e,2e) spectrum decreases exponentially when primary electron energy increases from 14 to 30 eV. • Spin asymmetry is readily observed in the spectra of Au(111) whereas in the spectra of Cu(111) the spin effect is negligible. - Abstract: The emission of correlated electron pairs excited from surfaces of Au(111) and Cu(111) by low-energy electrons is measured and analyzed. Energy and momentum conservation allows identification of electron pairs involving excitation of electrons from Shockley surface states and from valence d-states. The relative contributions of surface and d-states to the measured spectra of correlated electron pairs is shown to depend on the primary electron energy and is larger from surface states at relatively small primary energies. The use of a spin-polarized incident electron beam highlights the spin effects in producing an electron pair. Measurements show that spin effects are larger for the pair excitation from the valence d-states than for pairs excited from the surface states.

  1. Final Report on ``Theories of Strong Electron Correlations in Molecules and Solids-DE-FG02-97ER45640

    Energy Technology Data Exchange (ETDEWEB)

    Cox, Daniel L

    2013-04-15

    The PI led theoretical studies of correlated hybridization in transition metal complexes, compounds, and molecules, and of electron transport in DNA associated with nanoelectronic conformations attached to gold electrodes and in the presence of DNA repair proteins.

  2. Energy-independent total quantum transmission of electrons through nanodevices with correlated disorder

    Science.gov (United States)

    Novotny, M. A.

    2014-10-01

    In nanostructures with no appreciable scattering, electrons propagate ballistically, and hence have energy-independent total quantum transmission. For an incoming electron of energy E, the probability T (E) of transmission is obtained from the solution of the time-independent Schrödinger equation. Ballistic transport hence corresponds to T (E)=1. We show that there is a wide class of nanostructures with correlated disorder that have T (E)=1 for all propagating modes, even though they can have strong scattering. We call these nanostructures quantum dragons. An exact mathematical mapping for quantum transmission valid for a large class of atomic arrangements is presented within the single-band tight-binding model. Quantum transmission through a nanostructure is exactly mapped onto quantum transmission through a one-dimensional chain. The mapping is applied to carbon nanotubes in the armchair and zigzag configurations, Bethe lattices, conjoined Bethe lattices, Bethe lattices with hopping within each ring, and tubes formed from rectangular and orthorhombic lattices. The mapping shows that tuning tight-binding parameters to particular correlated values gives T (E)=1 for all the systems studied. A quantum dragon has the same electrical conductivity as a ballistic nanodevice, namely, in a four-terminal measurement the electrical resistance is zero, while in a two-terminal measurement for the single-channel case, the electrical conductivity is equal to the conductance quantum G0=2e2/h, where h is Planck's constant and e the electron charge. We find T (E)=1 is ubiquitous but occurs only on particular surfaces in the tight-binding parameter space.

  3. Identification of fast particle triggered modes by means of correlation electron cyclotron emission on Tore Supra

    Energy Technology Data Exchange (ETDEWEB)

    Goniche, M.; Huysmans, G.T.A.; Turco, F.; Maget, P.; Segui, J.L.; Artaud, J.F.; Giruzzi, G.; Imbeaux, F.; Lotte, P.; Mazon, D.; Molina, D. [CEA Cadarache, Assoc EURATOM DRFC, SCCP, F-13108 St Paul Les Durance (France); Udintsev, V.S. [EPFL /SB/CRPP, Assoc EURATOM Confederat Suisse, CH-1015 Lausanne (Switzerland)

    2008-07-01

    Low-frequency (5- to 20-kHz) and high-frequency (40- to 200-kHz) modes are studied during radio-frequency heating experiments on the Tore Supra tokamak by means of correlation electron cyclotron emission. High-frequency modes are detected when the plasma is heated by ion cyclotron range of frequency waves in the minority D(H) heating scheme in combination with lower hybrid current drive (LHCD) producing a flat or slightly reversed q-profile. They are identified as Alfven cascade modes. When this mode is triggered, fast ion losses ({<=} 20%) are detected from the neutron emission rate, and an additional heat load on plasma-facing components can be measured by an infrared camera when the fast ion energy is sufficiently large. Low-frequency modes are commonly triggered during LHCD experiments performed at low loop voltage. This mode can be observed with moderate lower hybrid power when the q-profile is monotonic or at higher power when the q-profile is flat in the core (r/a {<=} 0.2) or reversed. It is identified, in most cases, as an electron fishbone-like mode. These modes can be stabilized by a slight modification of the q-profile provided by an increase of lower hybrid power or by a small addition of electron cyclotron current device. (authors)

  4. Correlation between oxygen adsorption energy and electronic structure of transition metal macrocyclic complexes.

    Science.gov (United States)

    Liu, Kexi; Lei, Yinkai; Wang, Guofeng

    2013-11-28

    Oxygen adsorption energy is directly relevant to the catalytic activity of electrocatalysts for oxygen reduction reaction (ORR). In this study, we established the correlation between the O2 adsorption energy and the electronic structure of transition metal macrocyclic complexes which exhibit activity for ORR. To this end, we have predicted the molecular and electronic structures of a series of transition metal macrocyclic complexes with planar N4 chelation, as well as the molecular and electronic structures for the O2 adsorption on these macrocyclic molecules, using the density functional theory calculation method. We found that the calculated adsorption energy of O2 on the transition metal macrocyclic complexes was linearly related to the average position (relative to the lowest unoccupied molecular orbital of the macrocyclic complexes) of the non-bonding d orbitals (d(z(2)), d(xy), d(xz), and d(yz)) which belong to the central transition metal atom. Importantly, our results suggest that varying the energy level of the non-bonding d orbitals through changing the central transition metal atom and/or peripheral ligand groups could be an effective way to tuning their O2 adsorption energy for enhancing the ORR activity of transition metal macrocyclic complex catalysts.

  5. Atomic electronic states: the L-S and j-j coupling schemes and their correlation

    CERN Document Server

    Li, Wai-Kee

    2014-01-01

    In the first part of this paper, we review the assumption of the L-S coupling scheme, with which we derive the electronic states arising from a given atomic configuration. Then, with the aid of the spectral data of Group 15 elements, it becomes clear that the assumption of the L-S coupling scheme is no longer valid as we go farther and farther down the Periodic Table. In the second part, we introduce the j-j coupling scheme, which is seldom covered in standard inorganic chemistry texts, and contrast the assumptions of the two schemes. Next, we use two worked examples to demonstrate the derivation of electronic states with the j-j coupling scheme. Finally, the correlation between the states derived by L-S and j-j schemes is pictorially shown. It is believed a student, by also studying j-j coupling schemes (by no means a difficult task) along with the L-S scheme, will gain a better understanding of the concept of atomic electronic states.

  6. Spin-liquid polymorphism in a correlated electron system on the threshold of superconductivity.

    Science.gov (United States)

    Zaliznyak, Igor; Savici, Andrei T; Lumsden, Mark; Tsvelik, Alexei; Hu, Rongwei; Petrovic, Cedomir

    2015-08-18

    We report neutron scattering measurements which reveal spin-liquid polymorphism in an "11" iron chalcogenide superconductor. It occurs when a poorly metallic magnetic state of FeTe is tuned toward superconductivity by substitution of a small amount of tellurium with isoelectronic sulfur. We observe a liquid-like magnetic response, which is described by the coexistence of two disordered magnetic phases with different local structures whose relative abundance depends on temperature. One is the ferromagnetic (FM) plaquette phase observed in undoped, nonsuperconducting FeTe, which preserves the C4 symmetry of the underlying square lattice and is favored at high temperatures, whereas the other is the antiferromagnetic plaquette phase with broken C4 symmetry, which emerges with doping and is predominant at low temperatures. These findings suggest the coexistence of and competition between two distinct liquid states, and a liquid-liquid phase transformation between these states, in the electronic spin system of FeTe(1-x)(S,Se)(x). We have thus discovered the remarkable physics of competing spin-liquid polymorphs in a correlated electron system approaching superconductivity. Our results facilitate an understanding of large swaths of recent experimental data in unconventional superconductors. In particular, the phase with lower C2 local symmetry, whose emergence precedes superconductivity, naturally accounts for a propensity for forming electronic nematic states which have been observed experimentally, in cuprate and iron-based superconductors alike.

  7. Spin-resolved correlations in the warm-dense homogeneous electron gas

    Science.gov (United States)

    Arora, Priya; Kumar, Krishan; Moudgil, R. K.

    2017-04-01

    We have studied spin-resolved correlations in the warm-dense homogeneous electron gas by determining the linear density and spin-density response functions, within the dynamical self-consistent mean-field theory of Singwi et al. The calculated spin-resolved pair-correlation function gσσ'(r) is compared with the recent restricted path-integral Monte Carlo (RPIMC) simulations due to Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)], while interaction energy Eint and exchange-correlation free energy Fxc with the RPIMC and very recent ab initio quantum Monte Carlo (QMC) simulations by Dornheim et al. [Phys. Rev. Lett. 117, 156403 (2016)]. g↑↓(r) is found to be in good agreement with the RPIMC data, while a mismatch is seen in g↑↑(r) at small r where it becomes somewhat negative. As an interesting result, it is deduced that a non-monotonic T-dependence of g(0) is driven primarily by g↑↓(0). Our results of Eint and Fxc exhibit an excellent agreement with the QMC study due to Dornheim et al., which deals with the finite-size correction quite accurately. We observe, however, a visible deviation of Eint from the RPIMC data for high densities ( 8% at rs = 1). Further, we have extended our study to the fully spin-polarized phase. Again, with the exception of high density region, we find a good agreement of Eint with the RPIMC data. This points to the need of settling the problem of finite-size correction in the spin-polarized phase also. Interestingly, we also find that the thermal effects tend to oppose spatial localization as well as spin polarization of electrons. Supplementary material in the form of one zip file available from the Journal web page at http://https://doi.org/10.1140/epjb/e2017-70532-y

  8. Free volume hole size of Cyanate ester resin/Epoxy resin interpenetrating networks and its correlations with physical properties

    Energy Technology Data Exchange (ETDEWEB)

    Zeng Minfeng [Institute of Applied Chemistry, Shaoxing University, Shaoxing 312000 (China); Lu Cuiyun [Institute of Applied Chemistry, Shaoxing University, Shaoxing 312000 (China); Institute of Physical Chemistry, Zhejiang Normal University, Jinhua 321004 (China); Wang Baoyi [Institute of High Energy Physics, The Chinese Academy of Science, Beijing 100049 (China); Qi Chenze, E-mail: qichenze@usx.edu.c [Institute of Applied Chemistry, Shaoxing University, Shaoxing 312000 (China)

    2010-09-15

    Cyanate ester (CE) resin was blended with epoxy resin (EP) at different mass ratios (CE/EP: 100/0, 90/10, 70/30, 50/50, 30/70, 10/90, and 0/100). The curing process of the blend system was characterized by Fourier transform infrared spectrometry (FTIR) and differential scanning calorimetry (DSC). Examination of the mechanical properties, thermal stability, and morphology of the blend systems showed that addition of epoxy resin resulted in improved toughness but a little sacrifice in thermal stability when compared with neat CE. The free volume size of the blend system determined by positron annihilation lifetime spectroscopy (PALS) decreased with the epoxy resin content, which is consistent with the chemical structure changes for the copolymerization between CE and EP. The crosslinking units of curing products (oxazoline, oxazolidinone, and polyether network) of the blends are all smaller in size than those of triazine ring structure from neat CE. Therefore, the free volume size of the blends decreases with increase of EP content. The correlations between the free volume properties and other physical properties (thermal stability and mechanical properties) have also been discussed.

  9. The HIV Workforce in New York State: Does Patient Volume Correlate with Quality?

    Science.gov (United States)

    O'Neill, Maeve; Karelas, Gregory D; Feller, Daniel J; Knudsen-Strong, Emily; Lajeunesse, Dawn; Tsui, Dennis; Gordon, Peter; Agins, Bruce D

    2015-12-15

    Knowledge of care practices among clinicians who annually treat <20 human immunodeficiency virus (HIV)-positive patients with antiretroviral therapy (ART) is insufficient, despite their number, which is likely to increase given shifting healthcare policies. We analyze the practices, distribution and quality of care provided by low-volume prescribers (LVPs) based on available data sources in New York State. We communicated with 1278 (66%) of the LVPs identified through a statewide claims database to determine the circumstances under which they prescribed ART in federal fiscal year 2009. We reviewed patient records from 84 LVPs who prescribed ART routinely and compared their performance with that of experienced clinicians practicing in established HIV programs. Of the surveyed LVPs, 368 (29%) provided routine ambulatory care for 2323 persons living with HIV/AIDS, and 910 LVPs cited other reasons for prescribing ART. Although the majority of LVPs (73%) practiced in New York City, patients living upstate were more likely to be cared for by a LVP (odds ratio, 1.7; 95% confidence interval, 1.4-1.9). Scores for basic HIV performance measures, including viral suppression, were significantly higher in established HIV programs than for providers who wrote prescriptions for <20 persons living with HIV/AIDS (P < .01). We estimate that 33% of New York State clinicians who provide ambulatory HIV care are LVPs. Our findings suggest that the quality of care associated with providers who prescribe ART for <20 patients is lower than that provided by more experienced providers. Access to experienced providers as defined by patient volume is an important determinant of delivering high-quality care and should guide HIV workforce policy decisions. © The Author 2015. Published by Oxford University Press on behalf of the Infectious Diseases Society of America. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  10. The effects of gap parameter and spin polarization on electronic Hartree and correlation energies of doped graphene nanoribbon

    Science.gov (United States)

    Rezania, Hamed; Abdi, Ameneh

    2017-04-01

    We study the behaviors of both Hartree and correlation energies of undoped gapped armchair graphene nanoribbon using random phase approximation in the context of Hubbard model Hamiltonian. Specially, the effects of spin polarization and gap parameter on electron density dependence of Hartree and correlation energies of armchair graphene nanoribbon has been addressed. Our results show the variation of gap parameter leads to considerable effect on correlation and Hartree energy behavior of spin unpolarized gapped graphene in the middle electron density region. However local Hubbard interaction parameter affects the behaviors of Hartree and correlation energy on the whole range of electron density in zero magnetization case. We also show that a considerable reduction has been observed for density dependence of Hartree and correlation energies of spin polarized gapped graphene nanoribbon.

  11. Towards an ab-initio treatment of nonlocal electronic correlations with dynamical vertex approximation

    Science.gov (United States)

    Galler, Anna; Gunacker, Patrik; Tomczak, Jan; Thunström, Patrik; Held, Karsten

    Recently, approaches such as the dynamical vertex approximation (D ΓA) or the dual-fermion method have been developed. These diagrammatic approaches are going beyond dynamical mean field theory (DMFT) by including nonlocal electronic correlations on all length scales as well as the local DMFT correlations. Here we present our efforts to extend the D ΓA methodology to ab-initio materials calculations (ab-initio D ΓA). Our approach is a unifying framework which includes both GW and DMFT-type of diagrams, but also important nonlocal correlations beyond, e.g. nonlocal spin fluctuations. In our multi-band implementation we are using a worm sampling technique within continuous-time quantum Monte Carlo in the hybridization expansion to obtain the DMFT vertex, from which we construct the reducible vertex function using the two particle-hole ladders. As a first application we show results for transition metal oxides. Support by the ERC project AbinitioDGA (306447) is acknowledged.

  12. Signatures of spatially correlated noise and non-secular effects in two-dimensional electronic spectroscopy.

    Science.gov (United States)

    Lim, James; Ing, David J; Rosskopf, Joachim; Jeske, Jan; Cole, Jared H; Huelga, Susana F; Plenio, Martin B

    2017-01-14

    We investigate how correlated fluctuations affect oscillatory features in rephasing and non-rephasing two-dimensional (2D) electronic spectra of a model dimer system. Based on a beating map analysis, we show that non-secular environmental couplings induced by uncorrelated fluctuations lead to oscillations centered at both cross- and diagonal-peaks in rephasing spectra as well as in non-rephasing spectra. Using an analytical approach, we provide a quantitative description of the non-secular effects in terms of the Feynman diagrams and show that the environment-induced mixing of different inter-excitonic coherences leads to oscillations in the rephasing diagonal-peaks and non-rephasing cross-peaks. We demonstrate that as correlations in the noise increase, the lifetime of oscillatory 2D signals is enhanced at rephasing cross-peaks and non-rephasing diagonal-peaks, while the other non-secular oscillatory signals are suppressed. We discuss that the asymmetry of 2D lineshapes in the beating map provides information on the degree of correlations in environmental fluctuations. Finally we investigate how the oscillatory features in 2D spectra are affected by inhomogeneous broadening.

  13. Signatures of spatially correlated noise and non-secular effects in two-dimensional electronic spectroscopy

    Science.gov (United States)

    Lim, James; Ing, David J.; Rosskopf, Joachim; Jeske, Jan; Cole, Jared H.; Huelga, Susana F.; Plenio, Martin B.

    2017-01-01

    We investigate how correlated fluctuations affect oscillatory features in rephasing and non-rephasing two-dimensional (2D) electronic spectra of a model dimer system. Based on a beating map analysis, we show that non-secular environmental couplings induced by uncorrelated fluctuations lead to oscillations centered at both cross- and diagonal-peaks in rephasing spectra as well as in non-rephasing spectra. Using an analytical approach, we provide a quantitative description of the non-secular effects in terms of the Feynman diagrams and show that the environment-induced mixing of different inter-excitonic coherences leads to oscillations in the rephasing diagonal-peaks and non-rephasing cross-peaks. We demonstrate that as correlations in the noise increase, the lifetime of oscillatory 2D signals is enhanced at rephasing cross-peaks and non-rephasing diagonal-peaks, while the other non-secular oscillatory signals are suppressed. We discuss that the asymmetry of 2D lineshapes in the beating map provides information on the degree of correlations in environmental fluctuations. Finally we investigate how the oscillatory features in 2D spectra are affected by inhomogeneous broadening.

  14. A Controlled Study on the Correlation between Tear Film Volume and Tear Film Stability in Diabetic Patients.

    Science.gov (United States)

    Eissa, Iman M; Khalil, Noha M; El-Gendy, Heba A

    2016-01-01

    Purpose. To assess the tear film quantity and correlate it with the quality and stability of the tear film in diabetics and compare them to age matched controls. Introduction. Diabetes affects tear film parameters in multiple ways. Poor metabolic control and neuropathy are postulated factors. To further understand how diabetes affects tear film parameters this study was conducted. Subjects and Methods. Tear meniscus height was measured by anterior segment OCT, along with tear thinning time, a subtype of noninvasive tear break-up time, and blinking rate per minute which were all recorded for 22 diabetic patients. Correlations between these tear film parameters were studied and then compared to 16 age matched controls. Results. A statistically significant difference was found in blinking rate between the diabetic and the control group (P = 0.002), with higher blinking rate among diabetics. All tear film parameters were negatively correlated with duration of diabetes. A positive correlation was found between tear film volume and stability. Conclusion. Diabetes affects the tear film in various ways. Diabetics should be examined for dry eye signs even in absence of symptoms which may be masked by associated neuropathy. Duration of diabetes has an impact on tear film status.

  15. Dysphagia after definitive radiotherapy for head and neck cancer. Correlation of dose-volume parameters of the pharyngeal constrictor muscles

    Energy Technology Data Exchange (ETDEWEB)

    Deantonio, L.; Masini, L. [University Hospital ' Maggiore della Carita' , Novara (Italy). Radiotherapy; Brambilla, M. [University Hospital ' Maggiore della Carita' , Novara (Italy). Medical Physics; Pia, F. [University Hospital ' Maggiore della Carita' , Novara (Italy). Otolaryngology; University of ' Piemonte Orientale' , Novara (Italy). Dept. of Medical Sciences; Krengli, M. [University Hospital ' Maggiore della Carita' , Novara (Italy). Radiotherapy; University of ' Piemonte Orientale' , Novara (Italy). Dept. of Translational Medicine and BRMA

    2013-03-15

    Background: Dysphagia is a complication of head and neck cancer patients undergoing radiotherapy (RT). We analysed frequency and severity of swallowing dysfunction and correlated these findings with dose-volume histograms (DVHs) of the pharyngeal constrictor muscles. Methods: A total of 50 patients treated by radical RT were enrolled. DVHs of constrictor muscles were correlated with acute and late dysphagia and with the items of three quality of life questionnaires. Results: Mean dose to superior and middle constrictor muscles (SCM, MCM), partial volume of SCM and MCM receiving a dose {>=} 50 Gy dose to the whole constrictor muscles {>=} 60 Gy and tumour location were associated to late dysphagia at univariate analysis. Mean dose to the MCM was the only statistically significant predictor of late dysphagia at the multivariable analysis. Conclusion: The study shows a significant relationship between long-term dysphagia and mean doses to SCM, MCM, whole constrictor muscles, and oropharyngeal tumour. This finding suggests a potential advantage in reducing the RT dose to swallowing structures to avoid severe dysphagia. (orig.)

  16. Demonstrating the use of high-volume electronic medical claims data to monitor local and regional influenza activity in the US.

    Directory of Open Access Journals (Sweden)

    Cécile Viboud

    Full Text Available Fine-grained influenza surveillance data are lacking in the US, hampering our ability to monitor disease spread at a local scale. Here we evaluate the performances of high-volume electronic medical claims data to assess local and regional influenza activity.We used electronic medical claims data compiled by IMS Health in 480 US locations to create weekly regional influenza-like-illness (ILI time series during 2003-2010. IMS Health captured 62% of US outpatient visits in 2009. We studied the performances of IMS-ILI indicators against reference influenza surveillance datasets, including CDC-ILI outpatient and laboratory-confirmed influenza data. We estimated correlation in weekly incidences, peak timing and seasonal intensity across datasets, stratified by 10 regions and four age groups (<5, 5-29, 30-59, and 60+ years. To test IMS-Health performances at the city level, we compared IMS-ILI indicators to syndromic surveillance data for New York City. We also used control data on laboratory-confirmed Respiratory Syncytial Virus (RSV activity to test the specificity of IMS-ILI for influenza surveillance.Regional IMS-ILI indicators were highly synchronous with CDC's reference influenza surveillance data (Pearson correlation coefficients rho≥0.89; range across regions, 0.80-0.97, P<0.001. Seasonal intensity estimates were weakly correlated across datasets in all age data (rho≤0.52, moderately correlated among adults (rho≥0.64 and uncorrelated among school-age children. IMS-ILI indicators were more correlated with reference influenza data than control RSV indicators (rho = 0.93 with influenza v. rho = 0.33 with RSV, P<0.05. City-level IMS-ILI indicators were highly consistent with reference syndromic data (rho≥0.86.Medical claims-based ILI indicators accurately capture weekly fluctuations in influenza activity in all US regions during inter-pandemic and pandemic seasons, and can be broken down by age groups and fine geographical areas

  17. Rapid specimen preparation to improve the throughput of electron microscopic volume imaging for three-dimensional analyses of subcellular ultrastructures with serial block-face scanning electron microscopy.

    Science.gov (United States)

    Thai, Truc Quynh; Nguyen, Huy Bang; Saitoh, Sei; Wu, Bao; Saitoh, Yurika; Shimo, Satoshi; Elewa, Yaser Hosny Ali; Ichii, Osamu; Kon, Yasuhiro; Takaki, Takashi; Joh, Kensuke; Ohno, Nobuhiko

    2016-09-01

    Serial block-face imaging using scanning electron microscopy enables rapid observations of three-dimensional ultrastructures in a large volume of biological specimens. However, such imaging usually requires days for sample preparation to reduce charging and increase image contrast. In this study, we report a rapid procedure to acquire serial electron microscopic images within 1 day for three-dimensional analyses of subcellular ultrastructures. This procedure is based on serial block-face with two major modifications, including a new sample treatment device and direct polymerization on the rivets, to reduce the time and workload needed. The modified procedure without uranyl acetate can produce tens of embedded samples observable under serial block-face scanning electron microscopy within 1 day. The serial images obtained are similar to the block-face images acquired by common procedures, and are applicable to three-dimensional reconstructions at a subcellular resolution. Using this approach, regional immune deposits and the double contour or heterogeneous thinning of basement membranes were observed in the glomerular capillary loops of an autoimmune nephropathy model. These modifications provide options to improve the throughput of three-dimensional electron microscopic examinations, and will ultimately be beneficial for the wider application of volume imaging in life science and clinical medicine.

  18. Correlative scanning electron and confocal microscopy imaging of labeled cells coated by indium-tin-oxide

    KAUST Repository

    Rodighiero, Simona

    2015-03-22

    Confocal microscopy imaging of cells allows to visualize the presence of specific antigens by using fluorescent tags or fluorescent proteins, with resolution of few hundreds of nanometers, providing their localization in a large field-of-view and the understanding of their cellular function. Conversely, in scanning electron microscopy (SEM), the surface morphology of cells is imaged down to nanometer scale using secondary electrons. Combining both imaging techniques have brought to the correlative light and electron microscopy, contributing to investigate the existing relationships between biological surface structures and functions. Furthermore, in SEM, backscattered electrons (BSE) can image local compositional differences, like those due to nanosized gold particles labeling cellular surface antigens. To perform SEM imaging of cells, they could be grown on conducting substrates, but obtaining images of limited quality. Alternatively, they could be rendered electrically conductive, coating them with a thin metal layer. However, when BSE are collected to detect gold-labeled surface antigens, heavy metals cannot be used as coating material, as they would mask the BSE signal produced by the markers. Cell surface could be then coated with a thin layer of chromium, but this results in a loss of conductivity due to the fast chromium oxidation, if the samples come in contact with air. In order to overcome these major limitations, a thin layer of indium-tin-oxide was deposited by ion-sputtering on gold-decorated HeLa cells and neurons. Indium-tin-oxide was able to provide stable electrical conductivity and preservation of the BSE signal coming from the gold-conjugated markers. © 2015 Wiley Periodicals, Inc.

  19. Correlative scanning electron and confocal microscopy imaging of labeled cells coated by indium-tin-oxide.

    Science.gov (United States)

    Rodighiero, Simona; Torre, Bruno; Sogne, Elisa; Ruffilli, Roberta; Cagnoli, Cinzia; Francolini, Maura; Di Fabrizio, Enzo; Falqui, Andrea

    2015-06-01

    Confocal microscopy imaging of cells allows to visualize the presence of specific antigens by using fluorescent tags or fluorescent proteins, with resolution of few hundreds of nanometers, providing their localization in a large field-of-view and the understanding of their cellular function. Conversely, in scanning electron microscopy (SEM), the surface morphology of cells is imaged down to nanometer scale using secondary electrons. Combining both imaging techniques have brought to the correlative light and electron microscopy, contributing to investigate the existing relationships between biological surface structures and functions. Furthermore, in SEM, backscattered electrons (BSE) can image local compositional differences, like those due to nanosized gold particles labeling cellular surface antigens. To perform SEM imaging of cells, they could be grown on conducting substrates, but obtaining images of limited quality. Alternatively, they could be rendered electrically conductive, coating them with a thin metal layer. However, when BSE are collected to detect gold-labeled surface antigens, heavy metals cannot be used as coating material, as they would mask the BSE signal produced by the markers. Cell surface could be then coated with a thin layer of chromium, but this results in a loss of conductivity due to the fast chromium oxidation, if the samples come in contact with air. In order to overcome these major limitations, a thin layer of indium-tin-oxide was deposited by ion-sputtering on gold-decorated HeLa cells and neurons. Indium-tin-oxide was able to provide stable electrical conductivity and preservation of the BSE signal coming from the gold-conjugated markers.

  20. Precise all-electron dynamical response functions: Application to COHSEX and the RPA correlation energy

    Science.gov (United States)

    Betzinger, Markus; Friedrich, Christoph; Görling, Andreas; Blügel, Stefan

    2015-12-01

    We present a methodology to calculate frequency and momentum dependent all-electron response functions determined within Kohn-Sham density functional theory. It overcomes the main obstacle in calculating response functions in practice, which is the slow convergence with respect to the number of unoccupied states and the basis-set size. In this approach, the usual sum-over-states expression of perturbation theory is complemented by the response of the orbital basis functions, explicitly constructed by radial integrations of frequency-dependent Sternheimer equations. To an essential extent an infinite number of unoccupied states are included in this way. Furthermore, the response of the core electrons is treated virtually exactly, which is out of reach otherwise. The method is an extension of the recently introduced incomplete-basis-set correction (IBC) [Betzinger et al., Phys. Rev. B 85, 245124 (2012), 10.1103/PhysRevB.85.245124; Phys. Rev. B 88, 075130 (2013), 10.1103/PhysRevB.88.075130] to the frequency and momentum domain. We have implemented the generalized IBC within the all-electron full-potential linearized augmented-plane-wave method and demonstrate for rocksalt BaO the improved convergence of the dynamical Kohn-Sham polarizability. We apply this technique to compute (a) quasiparticle energies employing the COHSEX approximation for the self-energy of many-body perturbation theory and (b) all-electron RPA correlation energies. It is shown that the favorable convergence of the polarizability is passed over to the COHSEX and RPA calculation.

  1. Diagnostic performance of whole brain volume perfusion CT in intra-axial brain tumors: Preoperative classification accuracy and histopathologic correlation

    Energy Technology Data Exchange (ETDEWEB)

    Xyda, Argyro, E-mail: argyro.xyda@med.uni-goettingen.de [Department of Neuroradiology, Georg-August University, University Hospital of Goettingen, Robert-Koch Strasse 40, 37075 Goettingen (Germany); Department of Radialogy, University Hospital of Heraklion, Voutes, 71110 Heraklion, Crete (Greece); Haberland, Ulrike, E-mail: ulrike.haberland@siemens.com [Siemens AG Healthcare Sector, Computed Tomography, Siemensstr. 1, 91301 Forchheim (Germany); Klotz, Ernst, E-mail: ernst.klotz@siemens.com [Siemens AG Healthcare Sector, Computed Tomography, Siemensstr. 1, 91301 Forchheim (Germany); Jung, Klaus, E-mail: kjung1@uni-goettingen.de [Department of Medical Statistics, Georg-August University, Humboldtallee 32, 37073 Goettingen (Germany); Bock, Hans Christoph, E-mail: cbock@gmx.de [Department of Neurosurgery, Johannes Gutenberg University Hospital of Mainz, Langenbeckstraße 1, 55101 Mainz (Germany); Schramm, Ramona, E-mail: ramona.schramm@med.uni-goettingen.de [Department of Neuroradiology, Georg-August University, University Hospital of Goettingen, Robert-Koch Strasse 40, 37075 Goettingen (Germany); Knauth, Michael, E-mail: michael.knauth@med.uni-goettingen.de [Department of Neuroradiology, Georg-August University, University Hospital of Goettingen, Robert-Koch Strasse 40, 37075 Goettingen (Germany); Schramm, Peter, E-mail: p.schramm@med.uni-goettingen.de [Department of Neuroradiology, Georg-August University, University Hospital of Goettingen, Robert-Koch Strasse 40, 37075 Goettingen (Germany)

    2012-12-15

    Background: To evaluate the preoperative diagnostic power and classification accuracy of perfusion parameters derived from whole brain volume perfusion CT (VPCT) in patients with cerebral tumors. Methods: Sixty-three patients (31 male, 32 female; mean age 55.6 ± 13.9 years), with MRI findings suspected of cerebral lesions, underwent VPCT. Two readers independently evaluated VPCT data. Volumes of interest (VOIs) were marked circumscript around the tumor according to maximum intensity projection volumes, and then mapped automatically onto the cerebral blood volume (CBV), flow (CBF) and permeability Ktrans perfusion datasets. A second VOI was placed in the contra lateral cortex, as control. Correlations among perfusion values, tumor grade, cerebral hemisphere and VOIs were evaluated. Moreover, the diagnostic power of VPCT parameters, by means of positive and negative predictive value, was analyzed. Results: Our cohort included 32 high-grade gliomas WHO III/IV, 18 low-grade I/II, 6 primary cerebral lymphomas, 4 metastases and 3 tumor-like lesions. Ktrans demonstrated the highest sensitivity, specificity and positive predictive value, with a cut-off point of 2.21 mL/100 mL/min, for both the comparisons between high-grade versus low-grade and low-grade versus primary cerebral lymphomas. However, for the differentiation between high-grade and primary cerebral lymphomas, CBF and CBV proved to have 100% specificity and 100% positive predictive value, identifying preoperatively all the histopathologically proven high-grade gliomas. Conclusion: Volumetric perfusion data enable the hemodynamic assessment of the entire tumor extent and provide a method of preoperative differentiation among intra-axial cerebral tumors with promising diagnostic accuracy.

  2. The cosmic X-ray background-IRAS galaxy correlation and the local X-ray volume emissivity

    Science.gov (United States)

    Miyaji, Takamitsu; Lahav, Ofer; Jahoda, Keith; Boldt, Elihu

    1994-01-01

    We have cross-correlated the galaxies from the IRAS 2 Jy redshift survey sample and the 0.7 Jy projected sample with the all-sky cosmic X-ray background (CXB) map obtained from the High Energy Astronomy Observatory (HEAO) 1 A-2 experiment. We have detected a significant correlation signal between surface density of IRAS galaxies and the X-ray background intensity, with W(sub xg) = (mean value of ((delta I)(delta N)))/(mean value of I)(mean value of N)) of several times 10(exp -3). While this correlation signal has a significant implication for the contribution of the local universe to the hard (E greater than 2 keV) X-ray background, its interpretation is model-dependent. We have developed a formulation to model the cross-correlation between CXB surface brightness and galaxy counts. This includes the effects of source clustering and the X-ray-far-infrared luminosity correlation. Using an X-ray flux-limited sample of active galactic nuclei (AGNs), which has IRAS 60 micrometer measurements, we have estimated the contribution of the AGN component to the observed CXB-IRAS galaxy count correlations in order to see whether there is an excess component, i.e., contribution from low X-ray luminosity sources. We have applied both the analytical approach and Monte Carlo simulations for the estimations. Our estimate of the local X-ray volume emissivity in the 2-10 keV band is rho(sub x) approximately = (4.3 +/- 1.2) x 10(exp 38) h(sub 50) ergs/s/cu Mpc, consistent with the value expected from the luminosity function of AGNs alone. This sets a limit to the local volume emissivity from lower luminosity sources (e.g., star-forming galaxies, low-ionization nuclear emission-line regions (LINERs)) to rho(sub x) less than or approximately = 2 x 10(exp 38) h(sub 50) ergs/s/cu Mpc.

  3. Web-based volume slicer for 3D electron-microscopy data from EMDB.

    Science.gov (United States)

    Salavert-Torres, José; Iudin, Andrii; Lagerstedt, Ingvar; Sanz-García, Eduardo; Kleywegt, Gerard J; Patwardhan, Ardan

    2016-05-01

    We describe the functionality and design of the Volume slicer - a web-based slice viewer for EMDB entries. This tool uniquely provides the facility to view slices from 3D EM reconstructions along the three orthogonal axes and to rapidly switch between them and navigate through the volume. We have employed multiple rounds of user-experience testing with members of the EM community to ensure that the interface is easy and intuitive to use and the information provided is relevant. The impetus to develop the Volume slicer has been calls from the EM community to provide web-based interactive visualisation of 2D slice data. This would be useful for quick initial checks of the quality of a reconstruction. Again in response to calls from the community, we plan to further develop the Volume slicer into a fully-fledged Volume browser that provides integrated visualisation of EMDB and PDB entries from the molecular to the cellular scale.

  4. Cerebellar gray matter and lobular volumes correlate with core autism symptoms

    Directory of Open Access Journals (Sweden)

    Anila M. D'Mello

    2015-01-01

    Full Text Available Neuroanatomical differences in the cerebellum are among the most consistent findings in autism spectrum disorder (ASD, but little is known about the relationship between cerebellar dysfunction and core ASD symptoms. The newly-emerging existence of cerebellar sensorimotor and cognitive subregions provides a new framework for interpreting the functional significance of cerebellar findings in ASD. Here we use two complementary analyses — whole-brain voxel-based morphometry (VBM and the SUIT cerebellar atlas — to investigate cerebellar regional gray matter (GM and volumetric lobular measurements in 35 children with ASD and 35 typically-developing (TD children (mean age 10.4 ± 1.6 years; range 8–13 years. To examine the relationships between cerebellar structure and core ASD symptoms, correlations were calculated between scores on the Autism Diagnostic Observation Schedule (ADOS and Autism Diagnostic Interview (ADI and the VBM and volumetric data. Both VBM and the SUIT analyses revealed reduced GM in ASD children in cerebellar lobule VII (Crus I/II. The degree of regional and lobular gray matter reductions in different cerebellar subregions correlated with the severity of symptoms in social interaction, communication, and repetitive behaviors. Structural differences and behavioral correlations converged on right cerebellar Crus I/II, a region which shows structural and functional connectivity with fronto-parietal and default mode networks. These results emphasize the importance of the location within the cerebellum to the potential functional impact of structural differences in ASD, and suggest that GM differences in cerebellar right Crus I/II are associated with the core ASD profile.

  5. Correlation functions between specific volume and stoichiometry for transition metal nitrides

    Energy Technology Data Exchange (ETDEWEB)

    Soto, G. [Centro de Ciencias de la Materia Condensada, UNAM, Ap. Postal 2681, 22800 Ensenada B. C. (Mexico)]. E-mail: gerardo@ccmc.unam.mx; Aparicio, E. [Centro de Ciencias de la Materia Condensada, UNAM, Ap. Postal 2681, 22800 Ensenada B. C. (Mexico); Avalos-Borja, M. [Centro de Ciencias de la Materia Condensada, UNAM, Ap. Postal 2681, 22800 Ensenada B. C. (Mexico)

    2005-03-08

    A methodology is proposed to correlate the structural aspects of transition metal nitrides (TMN) to the stoichiometric ratio: x = [N]/[M]. The method is based on a numeric figure, {upsilon}, given by the difference between the atomic concentrations of nitride and parent metal normalized to the atomic concentration of parent metal. Numerical regression is used to construct interpolating functions for {upsilon}(x) using as input the available data for TMN in two well-recognized databases (ICDD and ICSD). In summary we obtain functions of x that describe the deformation caused in the parent metal lattice by the nitrogen assimilation. The results are attractive, since TMN show remarkable trends.

  6. Acoustic Treatment Design Scaling Methods. Volume 5; Analytical and Experimental Data Correlation

    Science.gov (United States)

    Chien, W. E.; Kraft, R. E.; Syed, A. A.

    1999-01-01

    The primary purpose of the study presented in this volume is to present the results and data analysis of in-duct transmission loss measurements. Transmission loss testing was performed on full-scale, 1/2-scale, and 115-scale treatment panel samples. The objective of the study was to compare predicted and measured transmission loss for full-scale and subscale panels in an attempt to evaluate the variations in suppression between full- and subscale panels which were ostensibly of equivalent design. Generally, the results indicated an unsatisfactory agreement between measurement and prediction, even for full-scale. This was attributable to difficulties encountered in obtaining sufficiently accurate test results, even with extraordinary care in calibrating the instrumentation and performing the test. Test difficulties precluded the ability to make measurements at frequencies high enough to be representative of subscale liners. It is concluded that transmission loss measurements without ducts and data acquisition facilities specifically designed to operate with the precision and complexity required for high subscale frequency ranges are inadequate for evaluation of subscale treatment effects.

  7. Electron-correlation effects on the static longitudinal polarizability of polymeric chains. II. Bond-length-alternation effects

    Science.gov (United States)

    Champagne, Benoît; Mosley, David H.; Vračko, Marjan; André, Jean-Marie

    1995-08-01

    Ab initio calculations of the static longitudinal polarizability of different molecular hydrogen model chains have been carried out at different levels of approximation to investigate the effects of including electron correlation as well as the variation of these effects as a function of the bond-length alternation of the systems. First, the coupled and uncoupled Hartree-Fock schemes have been employed. To assess the electron-correlation effects, the size-consistent Mo/ller-Plesset treatments limited to second (MP2), third (MP3), and fourth (MP4) order in electron-electron interactions, as well as the coupled-cluster techniques including all double substitutions (CCD), all single and double substitutions (CCSD), and all single and double substitutions with a perturbational estimate of the connected triple excitations [CCSD(T)] have been used. Within the MP4 treatment, a decomposition of the electron-correlation corrections according to the different classes of substitutions and different order highlights the relatively greater importance of the double substitutions at second and third orders. The main findings are that (i) the coupled Hartree-Fock (CHF) technique overestimates the asymptotic static longitudinal polarizability per unit cell for the three types of H2 chains under investigation; (ii) larger basis sets have to be employed when including electron correlation effects, otherwise, the correction is overestimated; (iii) these basis-set effects on the electron-correlation correction are enhanced in the case of the less alternating chains; (iv) using a sufficiently large atomic basis set, at the Mo/ller-Plesset or CCSD(T) levels, the more conjugated the chains, the less the relative magnitude of the electron-correlation correction to the CHF value, whereas using the CCD and CCSD techniques, these relative electron-correlation corrections slightly increase in the case of the less alternating molecular hydrogen chains; and (v) the more conjugated the systems

  8. Electronic properties and momentum densities of tin chalcogenides: Validation of PBEsol exchange-correlation potential

    Energy Technology Data Exchange (ETDEWEB)

    Ahuja, B.L., E-mail: blahuja@yahoo.ik [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Raykar, Veera; Joshi, Ritu [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Tiwari, Shailja [Department of Physics, Govt. Women Engineering College, Ajmer 305001, Rajasthan (India); Talreja, Sonal [Department of Computer Science, M.L. Sukhadia University, Udaipur 313001 (India); Choudhary, Gopal [Department of Physics, Techno India NJR Institute of Technology, Udaipur 313001, Rajasthan (India)

    2015-05-15

    We report Compton profiles of SnS and SnTe at a momentum resolution of 0.34 a.u. using a 20 Ci {sup 137}Cs Compton spectrometer. To compare our experimental data, we have also computed the theoretical Compton profiles using density functional theory within linear combination of atomic orbitals (LCAO) method. To interpret the relative nature of bonding in these compounds, we have scaled the experimental and theoretical Compton profiles on equal-valence-electron-density (EVED). On the basis of EVED profiles, it is seen that SnTe shows more covalent character than SnS. To rectify the substantial disagreement between experimental and theoretical band gaps, we have also presented the energy bands and density of states of both the compounds using full-potential linearized augmented plane wave method (FP-LAPW) including spin–orbit interaction within the PBEsol exchange-correlation potential.

  9. NATO Advanced Research Workshop on Electron Correlation in New Materials and Nanosystems

    CERN Document Server

    Scharnberg, Kurt

    2007-01-01

    The articles collected in this book cover a wide range of materials with extraordinary superconducting and magnetic properties. For many of the materials studied, strong electronic correlations provide a link between these two phenomena which were long thought to be highly antagonistic. Both the progress in our understanding of fundamental physical processes and the advances made towards the development of devices are reported here. The materials studied come in a variety of forms and shapes from bulk to epitaxial films, nano- and heterostructures down to those involving single molecules and double quantum dots. In some cases the structuring serves the study of bulk properties. More often it is the change of these properties with nanostructuring and the properties of different materials in close proximity with each other that are of key interest because of possible application of these materials or heterostructures to quantum computing and spintronics.

  10. First-Principles Correlated Electron Calculations of Photoabsorption in Small Sodium Clusters

    CERN Document Server

    Priya, Pradip Kumar; Shukla, Alok

    2016-01-01

    We present correlated electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Na$_{n}$, n=2-6), as well as closed-shell cation clusters (Na$_{n}$$^{+}$, n=3, 5). We have employed the configuration interaction (CI) methodology at the full CI (FCI) and quadruple CI (QCI) levels to compute the ground, and the low-lying excited states of the clusters. For most clusters, besides the minimum energy structures, we also consider their energetically close isomers. The photoabsorption spectra were computed under the electric-dipole approximation, employing the dipole-matrix elements connecting the ground state with the excited states of each isomer. Our calculations were tested rigorously for convergence with respect to the basis set, as well as with respect to the size of the active orbital space employed in the CI calculations. Excellent quantitative agreement is observed between our results, and experiments, where available.

  11. Strongly correlated electron systems: Photoemission and the single-impurity model

    Energy Technology Data Exchange (ETDEWEB)

    Arko, A.J.; Joyce, J.J.; Andrews, A.B.; Thompson, J.D.; Smith, J.L.; Mandrus, D.; Hundley, M.F.; Cornelius, A.L. [Los Alamos National Laboratories, Los Alamos, New Mexico 87545 (United States); Moshopoulou, E.; Fisk, Z. [NHMFL, Florida State University, Tallahassee, Florida 32306-4005 (United States); Canfield, P.C. [Iowa State University/Ames Laboratory, Ames, Iowa 50011 (United States); Menovsky, A. [Natuurkundig Laboratorium, University of Amsterdam, Amsterdam (The Netherlands)

    1997-09-01

    We present high-resolution, angle-resolved photoemission spectra for Ce-based and U-based strongly correlated electron systems. The experimental results are irreconcilable with the long-accepted single-impurity model, which predicts a narrow singlet state, in close proximity to the Fermi energy, whose linewidth and binding energy are a constant determined by a characteristic temperature T{sub K} for the material. We report that both 4f and 5f photoemission features disperse with crystal momentum at temperatures both above and below T{sub K}; these are characteristics consistent with narrow bands but not with the single-impurity model. Inclusion of the lattice must be considered at all temperatures. Variants of the periodic Anderson model are consistent with this approach. {copyright} {ital 1997} {ital The American Physical Society}

  12. Improved angular resolution in electron backscatter diffraction analysis by use of image correlation techniques

    Institute of Scientific and Technical Information of China (English)

    CUI HY; Andrew GODFREY; WANG W

    2008-01-01

    In this paper we describe a method for improving the angular resolution of the electron backscatter diffraction(EBSD)technique based on a correlative matching of EBSD patterns.Standard image interpolation methods are used to detect shifts between selected regions of the EBSD patterns to an accuracy of one tenth of a pixel.Simulated data sets are used to show that such accuracy,combined with a small angle approximation in calculation of the rotation angle,allows determination of the misorientation between patterns to an accuracy of 0.01 degrees.The method is tested on samples of both single crystal aluminum and recrystallized nickel.The results demonstrate the accuracy and stability of the new method compared to the conventional method.

  13. Inductive crystal field control in layered metal oxides with correlated electrons

    Energy Technology Data Exchange (ETDEWEB)

    Balachandran, P. V.; Cammarata, A.; Rondinelli, J. M., E-mail: jrondinelli@nortwestern.edu [Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104 (United States); Nelson-Cheeseman, B. B. [School of Engineering, University of St. Thomas, St. Paul, Minnesota 55105 (United States); Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Bhattacharya, A. [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Center for Nanoscale Materials, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

    2014-07-01

    We show that the NiO{sub 6} crystal field energies can be tailored indirectly via heterovalent A cation ordering in layered (La,A)NiO{sub 4} Ruddlesden–Popper (RP) oxides, where A = Sr, Ca, or Ba, using density functional calculations. We leverage as a driving force the electrostatic interactions between charged [LaO]{sup 1+} and neutral [AO]{sup 0} planes to inductively tune the Ni–O bond distortions, without intentional doping or epitaxial strain, altering the correlated d-orbital energies. We use this strategy to design cation ordered LaCaNiO{sub 4} and LaBaNiO{sub 4} with distortions favoring enhanced Ni e{sub g} orbital polarization, and find local electronic structure signatures analogous to those in RP La-cuprates, i.e., parent phases of the high-temperature superconducting oxides.

  14. Scaled Opposite Spin Second Order Moller-Plesset Correlation Energy: An Economical Electronic Structure Method

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Yousung; Lochan, Rohini C.; Dutoi, Anthony D.; Head-Gordon, Martin

    2004-08-02

    A simplified approach to treating the electron correlation energy is suggested in which only the alpha-beta component of the second order Moller-Plesset energy is evaluated, and then scaled by an empirical factor which is suggested to be 1.3. This scaled opposite spin second order energy (SOS-MP2) yields results for relative energies and derivative properties that are statistically improved over the conventional MP2 method. Furthermore, the SOS-MP2 energy can be evaluated without the 5th order computational steps associated with MP2 theory, even without exploiting any spatial locality. A 4th order algorithm is given for evaluating the opposite spin MP2 energy using auxiliary basis expansions, and a Laplace approach, and timing comparisons are given.

  15. Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods.

    Science.gov (United States)

    Bultinck, Patrick; Van Neck, Dimitri; Acke, Guillaume; Ayers, Paul W

    2012-02-21

    The Fukui function is considered as the diagonal element of the Fukui matrix in position space, where the Fukui matrix is the derivative of the one particle density matrix (1DM) with respect to the number of electrons. Diagonalization of the Fukui matrix, expressed in an orthogonal orbital basis, explains why regions in space with negative Fukui functions exist. Using a test set of molecules, electron correlation is found to have a remarkable effect on the eigenvalues of the Fukui matrix. The Fukui matrices at the independent electron model level are mathematically proven to always have an eigenvalue equal to exactly unity while the rest of the eigenvalues possibly differ from zero but sum to zero. The loss of idempotency of the 1DM at correlated levels of theory causes the loss of these properties. The influence of electron correlation is examined in detail and the frontier molecular orbital concept is extended to correlated levels of theory by defining it as the eigenvector of the Fukui matrix with the largest eigenvalue. The effect of degeneracy on the Fukui matrix is examined in detail, revealing that this is another way by which the unity eigenvalue and perfect pairing of eigenvalues can disappear.

  16. The local free volume and its correlation with the structural, chemical and dynamic properties of branched polymers, polymer electrolytes, highly oriented polyethylene fibres and other polymers

    CERN Document Server

    Bamford, D

    2002-01-01

    The work described in this thesis is concerned with the study of the local free volume measured by Positron Annihilation Spectroscopy and its correlation with the physical, chemical and structural properties of polymers. The average size of the local free volume holes in branched poly(ethylene-co-olefin) and poly(propylene-co-olefin) copolymers is studied using Positron Annihilation Lifetime Spectroscopy PALS and correlated with the number and length of the branches and the physical properties determined from Differential Scanning Calorimetry DSC and density measurements. The presence of the n-alkyl branches were found to form sterical hindrances to an effective chain packing resulting in a linear increase in the average free volume hole sizes, an increase in the specific volume of the amorphous phase, a decrease in the sample crystallinity and a decrease in the glass transition and melting temperatures. A linear relation was found between the average size of the free volume holes and the glass transition tem...

  17. Magnetic Resonance Signal, Rather Than Tendon Volume, Correlates to Pain and Functional Impairment in Chronic Achilles Tendinopathy

    Energy Technology Data Exchange (ETDEWEB)

    Gaerdin, A.; Bruno, J.; Movin, T.; Kristoffersen-Wiberg, M.; Shalabi, A. [Karolinska Univ. Hospital, Stockholm (Sweden). Depts. of Radiology and Orthopedics

    2006-09-15

    Purpose: To depict abnormal tendon matrix composition using magnetic resonance imaging (MRI) in chronic Achilles tendinopathy, and correlate intratendinous signal alterations to pain and functional impairment. Material and Methods: MRI of the Achilles tendon was performed on 25 patients with chronic Achilles tendinopathy (median age 50, range 37-71 years). All patients suffered from pain in the mid-portion of the Achilles tendon. Intratendinous signal was calculated from five different sagittal sequences, using a computerized 3D seed-growing technique. Pain and functional impairment were evaluated using a questionnaire completed by patients. Results: Severity of pain and functional impairment correlated to increased mean intratendinous signal in the painful tendon in all MR sequences (P 0.05). Difference in mean intratendinous signal between symptomatic and contralateral asymptomatic tendons was highly significant in all sequences (P <0.05) except on T2-weighted images (P = 0.6). Conclusion: Severity of pain and disability correlated to increased MR signal rather than to tendon volume in patients with unilateral mid-portion chronic Achilles tendinopathy.

  18. Electronic Correlations, Jahn-Teller Distortions and Mott Transition to Superconductivity in Alkali-C60 Compounds

    Directory of Open Access Journals (Sweden)

    Alloul H.

    2012-03-01

    Full Text Available The discovery in 1991 of high temperature superconductivity (SC in A3C60 compounds, where A is an alkali ion, has been rapidly ascribed to a BCS mechanism, in which the pairing is mediated by on ball optical phonon modes. While this has lead to consider that electronic correlations were not important in these compounds, further studies of various AnC60 with n=1, 2, 4 allowed to evidence that their electronic properties cannot be explained by a simple progressive band filling of the C60 six-fold degenerate t1u molecular level. This could only be ascribed to the simultaneous influence of electron correlations and Jahn-Teller Distortions (JTD of the C60 ball, which energetically favour evenly charged C60 molecules. This is underlined by the recent discovery of two expanded fulleride Cs3C60 isomeric phases which are Mott insulators at ambient pressure. Both phases undergo a pressure induced first order Mott transition to SC with a (p, T phase diagram displaying a dome shaped SC, a common situation encountered nowadays in correlated electron systems. NMR experiments allowed us to study the magnetic properties of the Mott phases and to evidence clear deviations from BCS expectations near the Mott transition. So, although SC involves an electron-phonon mechanism, the incidence of electron correlations has an importance on the electronic properties, as had been anticipated from DMFT calculations.

  19. Dynamical mean-field theory and path integral renormalisation group calculations of strongly correlated electronic states

    Energy Technology Data Exchange (ETDEWEB)

    Heilmann, D.B.

    2007-02-15

    The two-plane HUBBARD model, which is a model for some electronic properties of undoped YBCO superconductors as well as displays a MOTT metal-to-insulator transition and a metal-to-band insulator transition, is studied within Dynamical Mean-Field Theory using HIRSCH-FYE Monte Carlo. In order to find the different transitions and distinguish the types of insulator, we calculate the single-particle spectral densities, the self-energies and the optical conductivities. We conclude that there is a continuous transition from MOTT to band insulator. In the second part, ground state properties of a diagonally disordered HUBBARD model is studied using a generalisation of Path Integral Renormalisation Group, a variational method which can also determine low-lying excitations. In particular, the distribution of antiferromagnetic properties is investigated. We conclude that antiferromagnetism breaks down in a percolation-type transition at a critical disorder, which is not changed appreciably by the inclusion of correlation effects, when compared to earlier studies. Electronic and excitation properties at the system sizes considered turn out to primarily depend on the geometry. (orig.)

  20. Quantum Monte Carlo Assessment of the Relevance of Electronic Correlations in Defects and EOS in Metals

    Energy Technology Data Exchange (ETDEWEB)

    Hood, R Q; Williamson, A J; Dubois, J L; Reboredo, F A

    2008-02-07

    We have developed a highly accurate computational capability to calculate the equation of state (EOS) and defect formation energies of metallic systems. We are using a newly developed algorithm that enables the study of metallic systems with quantum Monte Carlo (QMC) methods. To date, technical limitations have restricted the application of QMC methods to semiconductors, insulators and the homogeneous electron gas. Using this new 'QMC for metals' we can determine, for the first time, the significance of correlation effects in the EOS and in the formation energies of point defects, impurities, surfaces and interfaces in metallic systems. These calculations go beyond the state-of-the-art accuracy which is currently obtained with Density Functional Theory approaches. Such benchmark calculations can provide more accurate predictions for the EOS and the formation energies of vacancies and interstitials in simple metals. These are important parameters in determining the mechanical properties as well as the micro-structural evolution of metals in irradiated materials or under extreme conditions. We describe the development of our 'QMC for metals' code, which has been adapted to run efficiently on a variety of computer architectures including BG/L. We present results of the first accurate quantum Monte Carlo calculation of an EOS of a realistic metallic system that goes beyond the homogeneous electron gas.

  1. Dynamic behavior of correlated electrons in the insulating doped semiconductor Si:P

    Energy Technology Data Exchange (ETDEWEB)

    Ritz, Elvira

    2009-06-04

    At low energy scales charge transport in the insulating Si:P is dominated by activated hopping between the localized donor electron states. Theoretical models for a disordered electronic system with a long-range Coulomb interaction are appropriate to interpret the electric conductivity spectra. With a novel and advanced method we perform broadband phase sensitive measurements of the reflection coefficient from 45 MHz up to 5 GHz, employing a vector network analyzer with a 2.4 mm coaxial sensor, which is terminated by the sample under test. While the material parameters (conductivity and permittivity) can be easily extracted from the obtained impedance data if the sample is metallic, no direct solution is possible if the material under investigation is an insulator. Focusing on doped semiconductors with largely varying conductivity and dielectric function, we present a closed calibration and evaluation procedure with an optimized theoretical and experimental complexity, based on the rigorous solution for the electromagnetic field inside the insulating sample, combined with the variational principle. Basically no limiting assumptions are necessary in a strictly defined parameter range. As an application of our new method, we have measured the complex broadband microwave conductivity of Si:P in a broad range of phosphorus concentration n/n{sub c} from 0.56 to 0.9 relative to the critical value n{sub c}=3.5 x 10{sup 18} cm{sup -3} of the metal-insulator transition driven by doping at temperatures down to 1.1 K, and studied unresolved issues of fundamental research concerning the electronic correlations and the metal-insulator transition. (orig.)

  2. STEM in Kondo Lattices: a new window on correlated electron materials

    Science.gov (United States)

    Coleman, Piers

    2012-02-01

    The tremendous developments in scanning tunneling electron spectroscopy over the past decade, applied with tremendous success to the cuprate superconductors, are now beginning to be applied to other strongly correlated electron systems. One area where they offer tremendous potential, is in the context of heavy fermion materials. In the last few years, it has become possible to start probing the physics of the Kondo lattice using STEM methods. In this talk I will review this field, discussing the physics of tunneling into the Kondo lattice, showing how tunneling involves a co-operative process of electron transfer and spin-flip, called ``cotunnelling'' [1,2]. I will provide an overview of latest results in this field, especially URu2Si2 [3,4], YbRh2Si2 [5] and CeCoIn5 [6], discussing how STEM can be used to probe various new theoretical proposals [7,8] for the exotic order and critical behavior. [4pt] [1] M. Maltseva, M. Dzero, and P. Coleman, Phys. Rev. Lett. 103, 206402 (2009).[0pt] [2] J. Figgins and D. Morr, Phys. Rev. Lett. 104, 187202 (2010).[0pt] [3] A. R. Schmidt et al, Nature 465, 570-576 (2010).[0pt] [4] P. Aynajian et al., Proc. Natl. Acad. Sci. U.S.A. 107, 10383 (2010).[0pt] [5] S. Ernst et al, Nature (2011).[0pt] [6] S. Ernst et al, Physica Status Solidi 247, 624 (2010).[0pt] [7] Y. Dubi and A.V. Balatsky, Phys. Rev. Lett. 106, 196407 (2011).[0pt] [8] P. Chandra, P. Coleman and R. Flint, to be published (2012).

  3. High-resolution x-ray scattering studies of charge ordering in highly correlated electron systems

    CERN Document Server

    Ghazi, M E

    2002-01-01

    addition, another very weak satellites with wavevector (1/2, 1, 1/2) were observed possibly due to spin ordering. two-dimensional in nature both by measurements of their correlation lengths and by measurement of the critical exponents of the charge stripe melting transition with an anomaly at x = 0.25. The results show by decreasing the hole concentration from the x = 0.33 to 0.2, the well-correlated charge stripes change to a glassy state at x = 0.25. The electronic transition into the charge stripe phase is second-order without any corresponding structural transition. Above the second-order transition critical scattering was observed due to fluctuations into the charge stripe phase. In a single-crystal of Nd sub 1 sub / sub 2 Sr sub 1 sub / sub 2 MnO sub 3 a series of phase transitions were observed using high-resolution synchrotron X-ray scattering. Above the charge ordering transition temperature, T sub C sub O , by measuring the peak profiles of Bragg reflections as a function of temperature, it was foun...

  4. Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)

    Science.gov (United States)

    Guo, Yang; Sivalingam, Kantharuban; Valeev, Edward F.; Neese, Frank

    2017-08-01

    In this work, explicitly correlated second order N-electron valence state perturbation theory (NEVPT2-F12) has been derived and implemented for the first time. The NEVPT2-F12 algorithm presented here is based on a fully internally contracted wave function and includes the correction of semi-internal excitation subspaces. The algorithm exploits the resolution of identity (RI) approximation to improve the computational efficiency. The overall O(N5) scaling of the computational effort is documented. In Sec. III, the dissociation processes of diatomic molecules and the singlet-triplet gap of several systems are studied. For all relative energies studied in this work, the errors with respect to the complete basis set (CBS) limit for the NEVPT2-F12 method are within 1 kcal/mol. For moderately sized active spaces, the computational cost of a RI-NEVPT2-F12 correlation energy calculation for each root is comparable to a closed-shell RI-MP2-F12 calculation on the same system.

  5. Correlation Analysis for Total Electron Content Anomalies on 11th March, 2011

    CERN Document Server

    Iwata, Takuya

    2016-01-01

    We can observe the changes of Total Electron Content, TEC, in ionosphere by analyzing the data from GNSS satellites. There are many reports about TEC anomalies after earthquakes, i.e. large earthquakes often disturb the ionosphere. Up to now, preseismic TEC anomalies have been reported in several papers. However, they are not so clear as coseismic TEC anomalies, and their analysis methods have some problems for practical earthquake prediction. One factor making it difficult to detect TEC anomalies is large noises in TEC data. Non-negligible TEC disturbances are caused by many natural mechanisms. To overcome this difficulty, we propose correlation analyses between one GNSS station and GNSS stations surrounding it. First, we model TEC time series over a few hours using polynomial functions of time. Second, we calculate prediction errors as the departure of the TEC time series from the models over time scale of a few minutes, and define it as the TEC anomaly. Third, we calculate the correlation between anomaly o...

  6. Magnetic anisotropic effects and electronic correlations in MnBi ferromagnet

    Energy Technology Data Exchange (ETDEWEB)

    Antropov, VP; Antonov, VN; Bekenov, LV; Kutepov, A; Kotliar, G

    2014-08-07

    The electronic structure and numerous magnetic properties of MnBi magnetic systems are investigated using local spin density approximation (LSDA) with on-cite Coulomb correlations (LSDA+U) included. We show that the inclusion of Coulomb correlations provides a much better description of equilibrium magnetic moments on Mn atoms as well as the magnetic anisotropy energy behavior with temperature and magneto-optical effects. We found that the inversion of the anisotropic pairwise exchange interaction between Bi atoms is responsible for the observed spin reorientation transition at 90 K. This interaction appears as a result of strong spin orbit coupling on Bi atoms, large magnetic moments on Mn atoms, significant p-d hybridization between Mn and Bi atoms, and it depends strongly on lattice constants (anisotropic Bi-Bi exchange striction). A better agreement with the magneto-optical Kerr measurements at higher energies is obtained. We also present the detailed investigation of the Fermi surface, the de Haas-van Alphen effect, and the x-ray magnetic circular dichroism in MnBi.

  7. Magnetic anisotropic effects and electronic correlations in MnBi ferromagnet

    Energy Technology Data Exchange (ETDEWEB)

    Antropov, V P [Ames Laboratory; Antonov, V N [Ames Laboratory; Bekenov, L V [Institute of metal Physics; Kutepov, A [Ames Laboratory; Kotliar, G [Rutgers University

    2014-08-01

    The electronic structure and numerous magnetic properties of MnBi magnetic systems are investigated using local spin density approximation (LSDA) with on-cite Coulomb correlations (LSDA+U) included. We show that the inclusion of Coulomb correlations provides a much better description of equilibrium magnetic moments on Mn atoms as well as the magnetic anisotropy energy behavior with temperature and magneto-optical effects. We found that the inversion of the anisotropic pairwise exchange interaction between Bi atoms is responsible for the observed spin reorientation transition at 90 K. This interaction appears as a result of strong spin orbit coupling on Bi atoms, large magnetic moments on Mn atoms, significant p-d hybridization between Mn and Bi atoms, and it depends strongly on lattice constants (anisotropic Bi-Bi exchange striction). A better agreement with the magneto-optical Kerr measurements at higher energies is obtained. We also present the detailed investigation of the Fermi surface, the de Haas–van Alphen effect, and the x-ray magnetic circular dichroism in MnBi.

  8. Density changes in shear bands of a metallic glass determined by correlative analytical transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Rösner, Harald, E-mail: rosner@uni-muenster.de [Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Strasse 10, D-48149 Münster (Germany); Peterlechner, Martin [Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Strasse 10, D-48149 Münster (Germany); Kübel, Christian [Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology (INT), Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen (Germany); Karlsruhe Nano Micro Facility (KNMF), Karlsruhe Institute of Technology (KIT), D-76344 Eggenstein-Leopoldshafen (Germany); Schmidt, Vitalij [Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Strasse 10, D-48149 Münster (Germany); Wilde, Gerhard [Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Strasse 10, D-48149 Münster (Germany); Institute of Nanochemistry and Nanobiology, School of Environmental and Chemical Engineering, Shanghai University, Shanghai 200444 (China)

    2014-07-01

    Density changes between sheared zones and their surrounding amorphous matrix as a result of plastic deformation in a cold-rolled metallic glass (melt-spun Al{sub 88}Y{sub 7}Fe{sub 5}) were determined using high-angle annular dark-field (HAADF) detector intensities supplemented by electron-energy loss spectroscopy (EELS), energy-dispersive X-ray (EDX) and nano-beam diffraction analyses. Sheared zones or shear bands were observed as regions of bright or dark contrast arising from a higher or lower density relative to the matrix. Moreover, abrupt contrast changes from bright to dark and vice versa were found within individual shear bands. We associate the decrease in density mainly with an enhanced free volume in the shear bands and the increase