WorldWideScience

Sample records for electron correlation models

  1. 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...

  2. Electron correlations in narrow energy bands: modified polar model approach

    Directory of Open Access Journals (Sweden)

    L. Didukh

    2008-09-01

    Full Text Available The electron correlations in narrow energy bands are examined within the framework of the modified form of polar model. This model permits to analyze the effect of strong Coulomb correlation, inter-atomic exchange and correlated hopping of electrons and explain some peculiarities of the properties of narrow-band materials, namely the metal-insulator transition with an increase of temperature, nonlinear concentration dependence of Curie temperature and peculiarities of transport properties of electronic subsystem. Using a variant of generalized Hartree-Fock approximation, the single-electron Green's function and quasi-particle energy spectrum of the model are calculated. Metal-insulator transition with the change of temperature is investigated in a system with correlated hopping. Processes of ferromagnetic ordering stabilization in the system with various forms of electronic DOS are studied. The static conductivity and effective spin-dependent masses of current carriers are calculated as a function of electron concentration at various DOS forms. The correlated hopping is shown to cause the electron-hole asymmetry of transport and ferromagnetic properties of narrow band materials.

  3. Spin delocalization phase transition in a correlated electrons model

    International Nuclear Information System (INIS)

    Huerta, L.

    1990-11-01

    In a simplified one-site model for correlated electrons systems we show the existence of a phase transition corresponding to spin delocalization. The system becomes a solvable model and zero-dimensional functional techniques are used. (author). 7 refs, 3 figs

  4. Intersite electron correlations in a Hubbard model on inhomogeneous lattices

    International Nuclear Information System (INIS)

    Takemori, Nayuta; Koga, Akihisa; Hafermann, Hartmut

    2016-01-01

    We study intersite electron correlations in the half-filled Hubbard model on square lattices with periodic and open boundary conditions by means of a real-space dual fermion approach. By calculating renormalization factors, we clarify that nearest-neighbor intersite correlations already significantly reduce the critical interaction. The Mott transition occurs at U/t ∼ 6.4, where U is the interaction strength and t is the hopping integral. This value is consistent with quantum Monte Carlo results. It shows the importance of short-range intersite correlations, which are taken into account in the framework of the real-space dual fermion approach. (paper)

  5. Accounting of inter-electron correlations in the model of mobile electron shells

    International Nuclear Information System (INIS)

    Panov, Yu.D.; Moskvin, A.S.

    2000-01-01

    One studied the basic peculiar features of the model for mobile electron shells for multielectron atom or cluster. One offered a variation technique to take account of the electron correlations where the coordinates of the centre of single-particle atomic orbital served as variation parameters. It enables to interpret dramatically variation of electron density distribution under anisotropic external effect in terms of the limited initial basis. One studied specific correlated states that might make correlation contribution into the orbital current. Paper presents generalization of the typical MO-LCAO pattern with the limited set of single particle functions enabling to take account of additional multipole-multipole interactions in the cluster [ru

  6. Thermodynamically consistent description of criticality in models of correlated electrons

    Czech Academy of Sciences Publication Activity Database

    Janiš, Václav; Kauch, Anna; Pokorný, Vladislav

    2017-01-01

    Roč. 95, č. 4 (2017), s. 1-14, č. článku 045108. ISSN 2469-9950 R&D Projects: GA ČR GA15-14259S Institutional support: RVO:68378271 Keywords : conserving approximations * Anderson model * Hubbard model * parquet equations Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 3.836, year: 2016

  7. Anisotropic correlated electron model associated with the Temperley-Lieb algebra

    International Nuclear Information System (INIS)

    Foerster, Angela; Links, Jon; Roditi, Itzhak

    1997-12-01

    We present and anisotropic correlated electron model on a periodic lattice, constructed from an R-matrix associated with the Temperley-Lieb algebra. By modification of the coupling of the first and last sites we obtain a model with quantum algebra invariance. (author)

  8. Exact correlated kinetic energy related to the electron density for two-electron model atoms with harmonic confinement

    International Nuclear Information System (INIS)

    March, Norman H.; Akbari, Ali; Rubio, Angel

    2007-01-01

    For arbitrary interparticle interaction u(r 12 ), the model two-electron atom in the title is shown to be such that the ground-state electron density ρ(r) is determined uniquely by the correlated kinetic energy density t R (r) of the relative motion. Explicit results for t R (r) are presented for the Hookean atom with force constant k=1/4, and also for u(r 12 )=(λ)/(r 12 2 ) . Possible relevance of the Hookean atom treatment to the ground state of the helium atom itself is briefly discussed

  9. Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling

    Science.gov (United States)

    Tamm, A.; Caro, M.; Caro, A.; Samolyuk, G.; Klintenberg, M.; Correa, A. A.

    2018-05-01

    Stochastic Langevin dynamics has been traditionally used as a tool to describe nonequilibrium processes. When utilized in systems with collective modes, traditional Langevin dynamics relaxes all modes indiscriminately, regardless of their wavelength. We propose a generalization of Langevin dynamics that can capture a differential coupling between collective modes and the bath, by introducing spatial correlations in the random forces. This allows modeling the electronic subsystem in a metal as a generalized Langevin bath endowed with a concept of locality, greatly improving the capabilities of the two-temperature model. The specific form proposed here for the spatial correlations produces a physical wave-vector and polarization dependency of the relaxation produced by the electron-phonon coupling in a solid. We show that the resulting model can be used for describing the path to equilibration of ions and electrons and also as a thermostat to sample the equilibrium canonical ensemble. By extension, the family of models presented here can be applied in general to any dense system, solids, alloys, and dense plasmas. As an example, we apply the model to study the nonequilibrium dynamics of an electron-ion two-temperature Ni crystal.

  10. Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

    Science.gov (United States)

    Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo

    2012-11-13

    The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.

  11. Lumped Parameter Modeling for Rapid Vibration Response Prototyping and Test Correlation for Electronic Units

    Science.gov (United States)

    Van Dyke, Michael B.

    2013-01-01

    Present preliminary work using lumped parameter models to approximate dynamic response of electronic units to random vibration; Derive a general N-DOF model for application to electronic units; Illustrate parametric influence of model parameters; Implication of coupled dynamics for unit/board design; Demonstrate use of model to infer printed wiring board (PWB) dynamics from external chassis test measurement.

  12. Electron correlations in quantum dots

    International Nuclear Information System (INIS)

    Tipton, Denver Leonard John

    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 potential. In this so-called 'Wigner' regime the ground-state electronic charge density is localised near positions of classical electrostatic minima and the interacting electronic spectrum consists of well separated spin multiplets. In the strongly correlated regime the structure of low-energy multiplets is explained by mapping onto lattice models with extended-Hubbard and Heisenberg effective Hamiltonians. The parameters for these effective models are calculated within a Hartree approximation and are shown to reproduce well the exact results obtained by numerical diagonalisation of the full interacting Hamiltonian. Comparison is made between square dots and quantum rings with full rotational symmetry. In the very low-density regime, direct diagonalisation becomes impractical due to excessive computer time for convergence. In this regime a numerical renormalisation group method is applied to one-dimensional dots, enabling effective spin-interactions to be

  13. Fermi-degeneracy and discrete-ion effects in the spherical-cell model and electron-electron correlation effects in hot dense plasmas

    International Nuclear Information System (INIS)

    Furukawa, H.; Nishihara, K.

    1992-01-01

    The spherical-cell model [F. Perrot, Phys. Rev. A 25, 489 (1982); M. W. C. Dharma-wardana and F. Perrot, ibid. 26, 2096 (1982)] is improved to investigate laser-produced hot, dense plasmas. The free-electron distribution function around a test free electron is calculated by using the Fermi integral in order that the free-electron--free-electron correlation function includes Fermi-degeneracy effects, and also that the calculation includes the discrete-ion effect. The free-electron--free-electron, free-electron--ion, and ion-ion correlation effects are coupled, within the framework of the hypernetted-chain approximation, through the Ornstein-Zernike relation. The effective ion-ion potential includes the effect of a spatial distribution of bound electrons. The interparticle correlation functions and the effective potential acting on either an electron or an ion in hot, dense plasmas are calculated numerically. The Fermi-degeneracy effect on the correlation functions between free electrons becomes clear for the degeneracy parameter θ approx-lt 1. The discrete-ion effect in the calculation of the correlation functions between free electrons affects the electron-ion pair distribution functions for r s approx-gt 3. As an application of the proposed model, the strong-coupling effect on the stopping power of charged particles [Xin-Zhong Yan, S. Tanaka, S. Mitake, and S. Ichimaru, Phys. Rev. A 32, 1785 (1985)] is estimated. While the free-electron--ion strong-coupling effect and the Fermi-degeneracy effect incorporated in the calculation of the free-electron distribution function around a test free electron enhance the stopping number, the quantum-diffraction effect incorporated in the quantal hypernetted-chain equations [J. Chihara, Prog. Theor. Phys. 72, 940 (1984); Phys. Rev. A 44, 1247 (1991); J. Phys. Condens. Matter 3, 8715 (1991)] reduces the stopping number substantially

  14. 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....

  15. Correlated electrons and generalized statistics

    International Nuclear Information System (INIS)

    Wang, Q.A.

    2003-01-01

    Several important generalizations of Fermi-Dirac distribution are compared to numerical and experimental results for correlated electron systems. It is found that the quantum distributions based on incomplete information hypothesis can be useful for describing this kind of systems. We show that the additive incomplete fermion distribution gives very good description of weakly correlated electrons and that the non-additive one is suitable to very strong correlated cases. (author)

  16. Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling

    Science.gov (United States)

    Sutton, Jonathan E.; Guo, Wei; Katsoulakis, Markos A.; Vlachos, Dionisios G.

    2016-04-01

    Kinetic models based on first principles are becoming common place in heterogeneous catalysis because of their ability to interpret experimental data, identify the rate-controlling step, guide experiments and predict novel materials. To overcome the tremendous computational cost of estimating parameters of complex networks on metal catalysts, approximate quantum mechanical calculations are employed that render models potentially inaccurate. Here, by introducing correlative global sensitivity analysis and uncertainty quantification, we show that neglecting correlations in the energies of species and reactions can lead to an incorrect identification of influential parameters and key reaction intermediates and reactions. We rationalize why models often underpredict reaction rates and show that, despite the uncertainty being large, the method can, in conjunction with experimental data, identify influential missing reaction pathways and provide insights into the catalyst active site and the kinetic reliability of a model. The method is demonstrated in ethanol steam reforming for hydrogen production for fuel cells.

  17. Exact ground-state correlation functions of one-dimenisonal strongly correlated electron models with resonating-valence-bond ground state

    International Nuclear Information System (INIS)

    Yamanaka, Masanori; Honjo, Shinsuke; Kohmoto, Mahito

    1996-01-01

    We investigate one-dimensional strongly correlated electron models which have the resonating-valence-bond state as the exact ground state. The correlation functions are evaluated exactly using the transfer matrix method for the geometric representations of the valence-bond states. In this method, we only treat matrices with small dimensions. This enables us to give analytical results. It is shown that the correlation functions decay exponentially with distance. The result suggests that there is a finite excitation gap, and that the ground state is insulating. Since the corresponding noninteracting systems may be insulating or metallic, we can say that the gap originates from strong correlation. The persistent currents of the present models are also investigated and found to be exactly vanishing

  18. Electron-mediated relaxation following ultrafast pumping of strongly correlated materials: model evidence of a correlation-tuned crossover between thermal and nonthermal states.

    Science.gov (United States)

    Moritz, B; Kemper, A F; Sentef, M; Devereaux, T P; Freericks, J K

    2013-08-16

    We examine electron-electron mediated relaxation following ultrafast electric field pump excitation of the fermionic degrees of freedom in the Falicov-Kimball model for correlated electrons. The results reveal a dichotomy in the temporal evolution of the system as one tunes through the Mott metal-to-insulator transition: in the metallic regime relaxation can be characterized by evolution toward a steady state well described by Fermi-Dirac statistics with an increased effective temperature; however, in the insulating regime this quasithermal paradigm breaks down with relaxation toward a nonthermal state with a complicated electronic distribution as a function of momentum. We characterize the behavior by studying changes in the energy, photoemission response, and electronic distribution as functions of time. This relaxation may be observable qualitatively on short enough time scales that the electrons behave like an isolated system not in contact with additional degrees of freedom which would act as a thermal bath, especially when using strong driving fields and studying materials whose physics may manifest the effects of correlations.

  19. Periodic Anderson model with correlated conduction electrons: Variational and exact diagonalization study

    Science.gov (United States)

    Hagymási, I.; Itai, K.; Sólyom, J.

    2012-06-01

    We investigate an extended version of the periodic Anderson model (the so-called periodic Anderson-Hubbard model) with the aim to understand the role of interaction between conduction electrons in the formation of the heavy-fermion and mixed-valence states. Two methods are used: (i) variational calculation with the Gutzwiller wave function optimizing numerically the ground-state energy and (ii) exact diagonalization of the Hamiltonian for short chains. The f-level occupancy and the renormalization factor of the quasiparticles are calculated as a function of the energy of the f orbital for a wide range of the interaction parameters. The results obtained by the two methods are in reasonably good agreement for the periodic Anderson model. The agreement is maintained even when the interaction between band electrons, Ud, is taken into account, except for the half-filled case. This discrepancy can be explained by the difference between the physics of the one- and higher-dimensional models. We find that this interaction shifts and widens the energy range of the bare f level, where heavy-fermion behavior can be observed. For large-enough Ud this range may lie even above the bare conduction band. The Gutzwiller method indicates a robust transition from Kondo insulator to Mott insulator in the half-filled model, while Ud enhances the quasiparticle mass when the filling is close to half filling.

  20. 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

  1. Effective one-body potential of DFT plus correlated kinetic energy density for two-electron spherical model atoms

    International Nuclear Information System (INIS)

    March, N.H.; Ludena, Eduardo V.

    2004-01-01

    For three model problems concerning two-electron spin-compensated ground states with spherical density, the third-order linear homogeneous differential equation constructed for the determination of ρ(r) is used here in conjunction with the von Weizsacker functional to characterize the one-body potential of density functional theory (DFT). Correlated von Weizsacker-type terms are compared to the exact DFT functional

  2. Two strongly correlated electron systems: the Kondo mode in the strong coupling limit and a 2-D model of electrons close to an electronic topological transition

    International Nuclear Information System (INIS)

    Bouis, F.

    1999-01-01

    Two strongly correlated electron systems are considered in this work, Kondo insulators and high Tc cuprates. Experiments and theory suggest on one hand that the Kondo screening occurs on a rather short length scale and on the other hand that the Kondo coupling is renormalized to infinity in the low energy limit. The strong coupling limit is then the logical approach although the real coupling is moderate. A systematic development is performed around this limit in the first part. The band structure of these materials is reproduced within this scheme. Magnetic fluctuations are also studied. The antiferromagnetic transition is examined in the case where fermionic excitations are shifted to high energy. In the second part, the Popov and Fedotov representation of spins is used to formulate the Kondo and the antiferromagnetic Heisenberg model in terms of a non-polynomial action of boson fields. In the third part the properties of high Tc cuprates are explained by a change of topology of the Fermi surface. This phenomenon would happen near the point of optimal doping and zero temperature. It results in the appearance of a density wave phase in the under-doped regime. The possibility that this phase has a non-conventional symmetry is considered. The phase diagram that described the interaction and coexistence of density wave and superconductivity is established in the mean-field approximation. The similarities with the experimental observations are numerous in particular those concerning the pseudo-gap and the behavior of the resistivity near optimal doping. (author)

  3. Ultrafast dynamics of correlated electrons

    International Nuclear Information System (INIS)

    Rettig, Laurenz

    2012-01-01

    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 c 4 superconductor Bi 2 Sr 2 CaCu 2 O 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 suppression of momentum

  4. 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

  5. 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.

  6. 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

  7. 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.

  8. Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

    International Nuclear Information System (INIS)

    Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost

    2015-01-01

    Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a delicate structure that challenges experiment and simulation alike. The various intermolecular interactions that play an important role, such as repulsion, polarization, hydrogen bonding, and van der Waals interactions, are often difficult to reproduce faithfully in atomistic models. Here, electronic structure theories including all these interactions at equal footing, which requires the inclusion of non-local electron correlation, are used to describe structure and dynamics of bulk liquid water. Isobaric-isothermal (NpT) ensemble simulations based on the Random Phase Approximation (RPA) yield excellent density (0.994 g/ml) and fair radial distribution functions, while various other density functional approximations produce scattered results (0.8-1.2 g/ml). Molecular dynamics simulation in the microcanonical (NVE) ensemble based on Møller-Plesset perturbation theory (MP2) yields dynamical properties in the condensed phase, namely, the infrared spectrum and diffusion constant. At the MP2 and RPA levels of theory, ice is correctly predicted to float on water, resolving one of the anomalies as resulting from a delicate balance between van der Waals and hydrogen bonding interactions. For several properties, obtaining quantitative agreement with experiment requires correction for nuclear quantum effects (NQEs), highlighting their importance, for structure, dynamics, and electronic properties. A computed NQE shift of 0.6 eV for the band gap and absorption spectrum illustrates the latter. Giving access to both structure and dynamics of condensed phase systems, non-local electron correlation will increasingly be used to study systems where weak interactions are of paramount importance

  9. Double photoionization of H2: An experimental test of electronic-correlation models in molecules

    International Nuclear Information System (INIS)

    Dujardin, G.; Besnard, M.J.; Hellner, L.; Malinovitch, Y.

    1987-01-01

    The double-photoionization cross sections of molecular hydrogen (H 2 ) and molecular deuterium (D 2 ) were measured by using the photoion-photoion coincidence method for photon energies ranging from the threshold energy around 50 eV up to, respectively, 140 and 98 eV. The comparison with the recent ab initio calculations of Le Rouzo [J. Phys. B 19, L677 (1986)] indicates that an important part of the double-photoionization process is accounted for by a rigorous description of the electron-electron interaction in the initial state. As a by-product of this work, it was also concluded that double photoionization of hydrogen can be considered as a vertical process and that Franck-Condon approximations are quite valid to calculate the kinetic energy of the resulting H + +H + fragments

  10. Electron correlation and magnetism: a perspective

    International Nuclear Information System (INIS)

    Mishra, S.G.

    1995-01-01

    In this article, a panoramic view of the results on the correlation effects in metals is presented. In the first two sections the scope of the subject of magnetism and talk about the necessity of inclusion of correlation in the free electron theory of metals is given. Then introduce some minimal models of correlation and magnetism in solids is discussed. Finally a brief perspective of some old and recent results on the Hubbard model are presented. Among the system described includes helium 3 high temperature superconductors. (author). 21 refs

  11. 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)

  12. Correlation of sensory bitterness in dairy protein hydrolysates: Comparison of prediction models built using sensory, chromatographic and electronic tongue data.

    Science.gov (United States)

    Newman, J; Egan, T; Harbourne, N; O'Riordan, D; Jacquier, J C; O'Sullivan, M

    2014-08-01

    Sensory evaluation can be problematic for ingredients with a bitter taste during research and development phase of new food products. In this study, 19 dairy protein hydrolysates (DPH) were analysed by an electronic tongue and their physicochemical characteristics, the data obtained from these methods were correlated with their bitterness intensity as scored by a trained sensory panel and each model was also assessed by its predictive capabilities. The physiochemical characteristics of the DPHs investigated were degree of hydrolysis (DH%), and data relating to peptide size and relative hydrophobicity from size exclusion chromatography (SEC) and reverse phase (RP) HPLC. Partial least square regression (PLS) was used to construct the prediction models. All PLS regressions had good correlations (0.78 to 0.93) with the strongest being the combination of data obtained from SEC and RP HPLC. However, the PLS with the strongest predictive power was based on the e-tongue which had the PLS regression with the lowest root mean predicted residual error sum of squares (PRESS) in the study. The results show that the PLS models constructed with the e-tongue and the combination of SEC and RP-HPLC has potential to be used for prediction of bitterness and thus reducing the reliance on sensory analysis in DPHs for future food research. Copyright © 2014 Elsevier B.V. All rights reserved.

  13. Functional integral and effective Hamiltonian t-J-V model of strongly correlated electron system

    International Nuclear Information System (INIS)

    Belinicher, V.I.; Chertkov, M.V.

    1990-09-01

    The functional integral representation for the generating functional of t-J-V model is obtained. In the case close to half filling this functional integral representation reduces the conventional Hamiltonian of t-J-V model to the Hamiltonian of the system containing holes and spins 1/2 at each lattice size. This effective Hamiltonian coincides with that one obtained one of the authors by different method. This Hamiltonian and its dynamical variables can be used for description of different magnetic phases of t-J-V model. (author). 16 refs

  14. 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

  15. Two strongly correlated electron systems: the Kondo mode in the strong coupling limit and a 2-D model of electrons close to an electronic topological transition; Deux systemes d'electrons fortement correles: le modele de reseau Kondo dans la limite du couplage fort et un modele bidimensionnel d'electrons au voisinage d'une transition topologique electronique

    Energy Technology Data Exchange (ETDEWEB)

    Bouis, F

    1999-10-14

    Two strongly correlated electron systems are considered in this work, Kondo insulators and high Tc cuprates. Experiments and theory suggest on one hand that the Kondo screening occurs on a rather short length scale and on the other hand that the Kondo coupling is renormalized to infinity in the low energy limit. The strong coupling limit is then the logical approach although the real coupling is moderate. A systematic development is performed around this limit in the first part. The band structure of these materials is reproduced within this scheme. Magnetic fluctuations are also studied. The antiferromagnetic transition is examined in the case where fermionic excitations are shifted to high energy. In the second part, the Popov and Fedotov representation of spins is used to formulate the Kondo and the antiferromagnetic Heisenberg model in terms of a non-polynomial action of boson fields. In the third part the properties of high Tc cuprates are explained by a change of topology of the Fermi surface. This phenomenon would happen near the point of optimal doping and zero temperature. It results in the appearance of a density wave phase in the under-doped regime. The possibility that this phase has a non-conventional symmetry is considered. The phase diagram that described the interaction and coexistence of density wave and superconductivity is established in the mean-field approximation. The similarities with the experimental observations are numerous in particular those concerning the pseudo-gap and the behavior of the resistivity near optimal doping. (author)

  16. Strongly Correlated Electron Systems: An Operatorial Perspective

    Science.gov (United States)

    Di Ciolo, Andrea; Avella, Adolfo

    2018-05-01

    We discuss the operatorial approach to the study of strongly correlated electron systems and show how the exact solution of target models on small clusters chosen ad-hoc (minimal models) can suggest very efficient bulk approximations. We use the Hubbard model as case study (target model) and we analyze and discuss the crucial role of spin fluctuations in its 2-site realization (minimal model). Accordingly, we devise a novel three-pole approximation for the 2D case, including in the basic field an operator describing the dressing of the electronic one by the nearest-neighbor spin-fluctuations. Such a solution is in very good agreement with the exact one in the minimal model (2-site case) and performs very well once compared to advanced (semi-)numerical methods in the 2D case, being by far less computational-resource demanding.

  17. 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.

  18. Atomic electron correlations in intense laser fields

    International Nuclear Information System (INIS)

    DiMauro, L.F.; Sheehy, B.; Walker, B.; Agostini, P.A.

    1998-01-01

    This talk examines two distinct cases in strong optical fields where electron correlation plays an important role in the dynamics. In the first example, strong coupling in a two-electron-like system is manifested as an intensity-dependent splitting in the ionized electron energy distribution. This two-electron phenomenon (dubbed continuum-continuum Autler-Townes effect) is analogous to a strongly coupled two-level, one-electron atom but raises some intriguing questions regarding the exact nature of electron-electron correlation. The second case examines the evidence for two-electron ionization in the strong-field tunneling limit. Although their ability to describe the one-electron dynamics has obtained a quantitative level of understanding, a description of the two (multiple) electron ionization remains unclear

  19. Correlations in the electron gas

    International Nuclear Information System (INIS)

    Dabrowski, B.M.

    1987-01-01

    A frequency- and wave-vector-dependent local-field factor (LFF) which enters expressions for the dielectric function and the spin-susceptibility response function of an electron liquid are studied. An exact expression, the in q → O limit for the symmetric and the antisymmetric LFF, are derived by the sue of equations of motion for the spin densities. The proof that these LFF satisfy compressibility and susceptibility sum rules is based on the novel virial theorems for the two-component system. The relation of exact LFF to earlier approximations and to other exactly derived LFF and to spin-density functional theory is examined. A simple parametrized form for the symmetric dynamical LFF is proposed. The parametrization is such that it satisfies both low- and high-frequency limits exactly. The relation of such LFF to time-dependent local-density approximation is examined. The dynamic structure factor, the plasmon damping, and the stopping power of a homogeneous electron liquid are calculated with use of a proposed complex dynamic LFF. A low-order calculation of the off-shell self-energy of an electron is performed and its effects are calculated both on the dynamic structure factor of an electron liquid and the quasi-particle properties

  20. Electron correlations in solid state physics

    International Nuclear Information System (INIS)

    Freericks, J.K.

    1991-04-01

    Exactly solvable models of electron correlations in solid state physics are presented. These models include the spinless Falicov- Kimball model, the t-t'-J model, and the Hubbard model. The spinless Falicov-Kimball model is analyzed in one-dimension. Perturbation theory and numerical techniques are employed to determine the phase diagram at zero temperature. A fractal structure is found where the ground-state changes (discontinuously) at each rational electron filling. The t-t'-J model (strongly interacting limit of a Hubbard model) is studied on eight-site small clusters in the simple-cubic, body-centered-cubic, face-centered-cubic, and square lattices. Symmetry is used to simplify the problem and determine the exact many-body wavefunctions. Ground states are found that exhibit magnetic order or heavy-fermionic character. Attempts to extrapolate to the thermodynamic limit are also made. The Hubbard model is examined on an eight-site square-lattice cluster in the presence of and in the absence of a ''magnetic field'' that couples only to orbital motion. A new magnetic phase is discovered for the ordinary Hubbard model at half-filling. In the ''magnetic field'' case, it is found that the strongly frustrated Heisenberg model may be studied from adiabatic continuation of a tight-binding model (from weak to strong coupling) at one point. The full symmetries of the Hamiltonian are utilized to make the exact diagonalization feasibile. Finally, the presence of ''hidden'' extra symmetry for finite size clusters with periodic boundary conditions is analyzed for a variety of clusters. Moderately sized systems allow nonrigid transformations that map a lattice onto itself preserving its neighbor structure; similar operations are not present in smaller or larger systems. The additional symmetry requires particular representations of the space group to stick together explaining many puzzling degeneracies found in exact diagonalization studies

  1. Electron-positron correlations in an electron liquid

    International Nuclear Information System (INIS)

    Stachowiak, H.

    1980-01-01

    The importance of studying electron-positron interaction for the interpretation of angular correlation data obtained for metallic systems is emphasized. The most successful approaches to electron-positron correlations in jellium are presented. Those include the Bethe-Goldstone two-body equation proposed by Kahana, the charge-density-dielectric function approach connected with the names of Singwi, Sjolander, Stott and Bhattacharyya and the Sawada boson-generalized Tamm-Dancoff approach elaborated recently by Arponen and Pajanne. In conclusion, it is reported that one can consider that the behaviour of a positron at rest in jellium is relatively well understood, though the problem of the optimal choice of a two-body electron-positron phenomenological equation is still open. Also, the behaviour of a positron in a real metal is not well understood and so far, serious calculations in this field have been performed only on very simple models while realistic calculations of the ACPAQ curves tend to minimize the importance of the problems which remain to be solved. (K.B.)

  2. Comprehensive analysis of electron correlations in three-electron atoms

    International Nuclear Information System (INIS)

    Morishita, T.; Lin, C.D.

    1999-01-01

    We study the electron correlations in singly, doubly, and triply excited states of a three-electron atom. While electron correlation in general is weak for singly excited states, correlation plays major roles in determining the characteristics of doubly and triply excited states. Using the adiabatic approximation in hyperspherical coordinates, we show that the distinction between singly, doubly, and triply excited states is determined by the radial correlations, while finer distinctions within doubly or triply excited states lie in the angular correlations. Partial projections of the body-fixed frame wave functions are used to demonstrate the characteristic nodal surfaces which provide clues to the energy ordering of the states. We show that doubly excited states of a three-electron atom exhibit correlations that are similar to the doubly excited states of a two-electron atom. For the triply excited states, we show that the motion of the three electrons resemble approximately that of a symmetric top. copyright 1999 The American Physical Society

  3. Electron correlation energy in confined two-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, C.L. [Chemistry Program, Centre College, 600 West Walnut Street, Danville, KY 40422 (United States); Montgomery, H.E., E-mail: ed.montgomery@centre.ed [Chemistry Program, Centre College, 600 West Walnut Street, Danville, KY 40422 (United States); Sen, K.D. [School of Chemistry, University of Hyderabad, Hyderabad 500 046 (India); Thompson, D.C. [Chemistry Systems and High Performance Computing, Boehringer Ingelheim Pharamaceuticals Inc., 900 Ridgebury Road, Ridgefield, CT 06877 (United States)

    2010-09-27

    Radial, angular and total correlation energies are calculated for four two-electron systems with atomic numbers Z=0-3 confined within an impenetrable sphere of radius R. We report accurate results for the non-relativistic, restricted Hartree-Fock and radial limit energies over a range of confinement radii from 0.05-10a{sub 0}. At small R, the correlation energies approach limiting values that are independent of Z while at intermediate R, systems with Z{>=}1 exhibit a characteristic maximum in the correlation energy resulting from an increase in the angular correlation energy which is offset by a decrease in the radial correlation energy.

  4. Externally predictive quantitative modeling of supercooled liquid vapor pressure of polychlorinated-naphthalenes through electron-correlation based quantum-mechanical descriptors.

    Science.gov (United States)

    Vikas; Chayawan

    2014-01-01

    For predicting physico-chemical properties related to environmental fate of molecules, quantitative structure-property relationships (QSPRs) are valuable tools in environmental chemistry. For developing a QSPR, molecular descriptors computed through quantum-mechanical methods are generally employed. The accuracy of a quantum-mechanical method, however, rests on the amount of electron-correlation estimated by the method. In this work, single-descriptor QSPRs for supercooled liquid vapor pressure of chloronaphthalenes and polychlorinated-naphthalenes are developed using molecular descriptors based on the electron-correlation contribution of the quantum-mechanical descriptor. The quantum-mechanical descriptors for which the electron-correlation contribution is analyzed include total-energy, mean polarizability, dipole moment, frontier orbital (HOMO/LUMO) energy, and density-functional theory (DFT) based descriptors, namely, absolute electronegativity, chemical hardness, and electrophilicity index. A total of 40 single-descriptor QSPRs were developed using molecular descriptors computed with advanced semi-empirical (SE) methods, namely, RM1, PM7, and ab intio methods, namely, Hartree-Fock and DFT. The developed QSPRs are validated using state-of-the-art external validation procedures employing an external prediction set. From the comparison of external predictivity of the models, it is observed that the single-descriptor QSPRs developed using total energy and correlation energy are found to be far more robust and predictive than those developed using commonly employed descriptors such as HOMO/LUMO energy and dipole moment. The work proposes that if real external predictivity of a QSPR model is desired to be explored, particularly, in terms of intra-molecular interactions, correlation-energy serves as a more appropriate descriptor than the polarizability. However, for developing QSPRs, computationally inexpensive advanced SE methods such as PM7 can be more reliable than

  5. Electron-phonon interactions in correlated systems

    International Nuclear Information System (INIS)

    Wysokinski, K.I.

    1996-01-01

    There exist attempts to describe the superconducting mechanism operating in HTS as based on antiferromagnetic fluctuations. It is not our intention to dwell on the superconducting mechanism, even though this is very a important issue. The main aim is to discuss the problem of interplay between electron-phonon and electron-electron interactions in correlated systems. We believe such analysis can be of importance for various materials and not only HTS'S. We shall however mainly refer to experiments on this last class of superconductors. Severe complications are to be expected by studying the problem. As is well known electron correlations are very important in narrow band systems, where the relevant electronic scale E F is quite small. In those circumstances, the phonon energy scale ω D is of comparable magnitude, with the ratio ω D /E F of order 1 signalling a possible break down of the Migdal - Eliashberg description of the electron-phonon interaction in metals. Here we shall assume the validity of the Migdal-Eliashberg approximation and concentrate on the mutual influence of electron and phonon subsystems. In the next section we shall discuss experimental motivation for and theoretical work related to the present problem. Section 3 contains a brief discussion of our theory. It is a self-consistent theory a la Migdal with strong correlations treated with an auxiliary boson technique. We conclude with results and their discussion. (orig.)

  6. Electron correlation in highly-charged-ion collisions

    International Nuclear Information System (INIS)

    Hansen, J.P.; Taulbjerg, K.

    1992-01-01

    We have used the coupled-channel method to study the significance of electron correlation in the reaction mechanism for two-electron capture in C 5+ -He collisions. Two different sets of calculations were performed. While the static correlation energy was generally included in the calculations, further correlation effects were ignored in the first set of calculations. In the second set of calculations the so-called doubly excited symmetry basis (DESB) states were used to model the spatial electron correlation. The difference between the two sets of results is so profound that we can conclude that electron correlation plays an essential role in the reaction mechanism. The results of the DESB-based calculations are in good agreement with experimental data [Holt et al., Phys. Rev. A 43, 607 (1991)

  7. Effective field theories for correlated electrons

    International Nuclear Information System (INIS)

    Wallington, J.P.

    1999-10-01

    In this thesis, techniques of functional integration are applied to the construction of effective field theories for models of strongly correlated electrons. This is accomplished by means of the Hubbard-Stratonovic transformation which maps a system of interacting fermions onto one of free fermions interacting, not with each other, but with bosonic fields representing the collective modes of the system. Different choices of transformation are investigated throughout the thesis. It is shown that there exists a new group of discrete symmetries and transformations of the Hubbard model. Using this new group, the problem of choosing a Hubbard-Stratonovic decomposition of the Hubbard interaction term is solved. In the context of the exotic doped barium bismuthates, an extended Hubbard model with on-site attraction and nearest neighbour repulsion is studied. Mean field and renormalisation group analyses show a 'pseudospin-flop' from charge density wave to superconductivity as a function of filling. The nearest neighbour attractive Hubbard model on a quasi-2D lattice is studied as a simple phenomenological model for the high-T c cuprates. Mean field theory shows a transition from pure d-wave to pure s-wave superconductivity, via a mixed symmetry s + id state. Using Gaussian fluctuations, the BCS-Bose crossover is examined and suggestions are made about the origin of the angle dependence of the pseudogap. The continuum delta-shell potential model is introduced for anisotropic superconductors. Its mean field phases are studied and found to have some unusual properties. The BCS-Bose crossover is examined and the results are compared with those of the lattice model. Quasi-2D (highly anisotropic 3D) systems are considered. The critical properties of a Bose gas are investigated as the degree of anisotropy is varied. A new 2D Bose condensate state is found. A renormalisation group analysis is used to investigate the crossover from 2D to 3D. (author)

  8. 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.

  9. Electronic behavior of highly correlated metals

    International Nuclear Information System (INIS)

    Reich, A.

    1988-10-01

    This thesis addresses the question of the strongly interacting many-body problem: that is, systems where the interparticle correlations are so strong as to defy perturbative approaches. These subtle correlations occur in narrow band materials, such as the lanthanides and actinides, wherein the f-electrons are so localized that a variety of new phenomena, including intermediate-valence and heavy-fermionic behavior, may occur. As well, one has the alloying problem, where local interactions are paramount in determining the overall behavior. The technique employed in dealing with these systems is the Small Cluster method, wherein the full many-body Hamiltonian for a small grouping of atoms, coupled with periodic boundary conditions, is solved exactly. This is tantamount to solving a bulk crystal at the high points of symmetry in the Brillouin Zone. The mathematical overhead is further reduced by employing the full space group and spin symmetries. By its very nature, the Small Cluster method is well able to handle short-range interactions, as well as the combinatorial complexity of the many-body problem, on an equal footing. The nature of long-range order and phase transition behavior cannot be incorporated, but sometimes clues as to their origin can be discerned. The calculations presented include: a two-band Anderson model for an intermediate-valence system, wherein photoemission and fluctuation behavior is examined; a single-band Hubbard model for a ternary alloy system, such as copper-silver-gold; and a Hubbard model for a heavy- fermion system, wherein Fermi surface, transport, magnetic and superconducting properties are discussed. 148 refs., 31 figs., 24 tabs

  10. Electron Correlation from the Adiabatic Connection for Multireference Wave Functions

    Science.gov (United States)

    Pernal, Katarzyna

    2018-01-01

    An adiabatic connection (AC) formula for the electron correlation energy is derived for a broad class of multireference wave functions. The AC expression recovers dynamic correlation energy and assures a balanced treatment of the correlation energy. Coupling the AC formalism with the extended random phase approximation allows one to find the correlation energy only from reference one- and two-electron reduced density matrices. If the generalized valence bond perfect pairing model is employed a simple closed-form expression for the approximate AC formula is obtained. This results in the overall M5 scaling of the computation cost making the method one of the most efficient multireference approaches accounting for dynamic electron correlation also for the strongly correlated systems.

  11. 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.

  12. Correlation effects in electron-atom collisions

    International Nuclear Information System (INIS)

    Water, W. van de.

    1981-01-01

    This thesis deals with correlation effects occurring in the outer region of configuration space after an ionising collision. The motion of both escaping electrons in the external region is then fully determined by the long-range Coulomb forces. Firstly the threshold ionisation of hydrogen-like targets is studied. In that case two slow electrons attempt to escape from the Coulomb attraction of the residual ion. Secondly ionising collisions, with the formation of an autoionising state as an intermediate step, are considered. Such an autoionising state is in fact a quasi bound state of the neutral atom which lies imbedded in the ionisation continuum. The state decays after a certain lifetime by emission of an electron. Of all states to be formed in the reaction region only the autoionising state(s) under consideration is then relevant for this type of ionisation process. The energy positions of autoionising states usually are such that the electron to be ionised is ejected with a rather large velocity. The correlation in the outer region of configuration space then consists of the interaction of a fast ejected electron and, in case of threshold excitation of the autoionising state, a slow scattered electron. (Auth.)

  13. 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.

  14. Aspects of electron correlations in the cuprate superconductors

    International Nuclear Information System (INIS)

    Brenig, W.

    1995-01-01

    We review concepts and effects of electron correlations in the copper-oxide superconductors. The purpose of this article is twofold. First, we provide an overview of results of various electron spectroscopies, Raman scattering and optical conductivity studies with a particular emphasis on experiments which identify the charge and spin correlations relevant to the cuprates. Second, we focus on microscopic theories of the single-particle excitations, and the charge and spin dynamics in the normal state of cuprates considering those models which incorporate strong electron correlations. The single-particle spectrum of the three-band Hubbard model is reviewed and related to results of electron spectroscopy. The carrier dynamics in the t-J model and the one-band Hubbard model at low doping is discussed in detail. We examine approaches which describe the single-particle excitations of correlated electron systems at finite doping. Theories of the static and dynamic magnetic correlations are considered and we speculate on the consequences of the spin dynamics for Raman scattering and the optical conductivity. Finally, selected phenomenological ideas are reviewed. ((orig.))

  15. Electron correlations in narrow band systems

    International Nuclear Information System (INIS)

    Kishore, R.

    1983-01-01

    The effect of the electron correlations in narrow bands, such as d(f) bands in the transition (rare earth) metals and their compounds and the impurity bands in doped semiconductors is studied. The narrow band systems is described, by the Hubbard Hamiltonian. By proposing a local self-energy for the interacting electron, it is found that the results are exact in both atomic and band limits and reduce to the Hartree Fock results for U/Δ → 0, where U is the intra-atomic Coulomb interaction and Δ is the bandwidth of the noninteracting electrons. For the Lorentzian form of the density of states of the noninteracting electrons, this approximation turns out to be equivalent to the third Hubbard approximation. A simple argument, based on the mean free path obtained from the imaginary part of the self energy, shows how the electron correlations can give rise to a discontinous metal-nonmetal transition as proposed by Mott. The band narrowing and the existence of the satellite below the Fermi energy in Ni, found in photoemission experiments, can also be understood. (Author) [pt

  16. 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

  17. Correlated electron motion, flux states and superconductivity

    International Nuclear Information System (INIS)

    Lederer, P.; Poilblanc, D.; Rice, T.K.

    1989-01-01

    This paper discusses how, when the on-site correlation is strong, electrons can move by usual hopping only on to empty sites but they can exchange position with their neighbors by a correlated motion. The phase in the former process is fixed and it favors Bloch states. When the concentration of empty sites is small then the latter process dominates and one is free to introduce a phase provided it is chosen to be the same for ↑ and ↓-spin electrons. Since for a partly filled band of non-interacting electrons the introduction of a uniform commensurate flux lowers the energy, the correlated motion can lead to a physical mechanism to generate flux states. These states have a collective gauge variable which is the same for ↑ and ↓-spins and superconducting properties are obtained by expanding around the optimum gauge determined by the usual kinetic energy term. If this latter term has singularities at special fillings then these may affect the superconducting properties

  18. The electron antineutrino angular correlation coefficient a in free neutron decay. Testing the standard model with the aSPECT-spectrometer

    International Nuclear Information System (INIS)

    Borg, Michael

    2011-01-01

    The β-decay of free neutrons is a strongly over-determined process in the Standard Model (SM) of Particle Physics and is described by a multitude of observables. Some of those observables are sensitive to physics beyond the SM. For example, the correlation coefficients of the involved particles belong to them. The spectrometer aSPECT was designed to measure precisely the shape of the proton energy spectrum and to extract from it the electron anti-neutrino angular correlation coefficient a. A first test period (2005/2006) showed the ''proof-of-principles''. The limiting influence of uncontrollable background conditions in the spectrometer made it impossible to extract a reliable value for the coefficient a (published in 2008). A second measurement cycle (2007/2008) aimed to under-run the relative accuracy of previous experiments (δa)/(a)=5%. I performed the analysis of the data taken there which is the emphasis of this doctoral thesis. A central point are background studies. The systematic impact of background on a was reduced to (δa (syst.) )/(a)=0.61 %. The statistical accuracy of the analyzed measurements is (δa (stat.) )/(a)∼1.4 %. Besides, saturation effects of the detector electronics were investigated which were initially observed. These turned out not to be correctable on a sufficient level. An applicable idea how to avoid the saturation effects is discussed in the last chapter. (orig.)

  19. Atmospheric scanning electron microscope for correlative microscopy.

    Science.gov (United States)

    Morrison, Ian E G; Dennison, Clare L; Nishiyama, Hidetoshi; Suga, Mitsuo; Sato, Chikara; Yarwood, Andrew; O'Toole, Peter J

    2012-01-01

    The JEOL ClairScope is the first truly correlative scanning electron and optical microscope. An inverted scanning electron microscope (SEM) column allows electron images of wet samples to be obtained in ambient conditions in a biological culture dish, via a silicon nitride film window in the base. A standard inverted optical microscope positioned above the dish holder can be used to take reflected light and epifluorescence images of the same sample, under atmospheric conditions that permit biochemical modifications. For SEM, the open dish allows successive staining operations to be performed without moving the holder. The standard optical color camera used for fluorescence imaging can be exchanged for a high-sensitivity monochrome camera to detect low-intensity fluorescence signals, and also cathodoluminescence emission from nanophosphor particles. If these particles are applied to the sample at a suitable density, they can greatly assist the task of perfecting the correlation between the optical and electron images. Copyright © 2012 Elsevier Inc. All rights reserved.

  20. Coupled cluster theory of strongly correlated spin- and electron-lattice systems: an illustration via a model exhibiting competition between magnetic order and dimerization

    International Nuclear Information System (INIS)

    Bishop, Raymond F; Krueger, Sven E

    2003-01-01

    The coupled cluster method (CCM) of microscopic quantum many-body theory has become an ab initio method of first choice in quantum chemistry and many fields of nuclear, subnuclear and condensed matter physics, when results of high accuracy are required. In recent years it has begun to be applied with equal success to strongly correlated systems of electrons or quantum spins defined on a regular spatial lattice. One regularly finds that the CCM is able to describe accurately the various zero-temperature phases and the quantum phase transitions between them, even when frustration is present and other methods such as quantum Monte Carlo often fail. We illustrate the use and powerfulness of the method here by applying it to a square-lattice spin-half Heisenberg model where frustration is introduced by competing nearest neighbour bonds. The model exhibits the physically interesting phenomenon of competition between magnetic order and dimerization. Results obtained for the model with the CCM are compared with those found from spin-wave theory and from extrapolating the results of exact diagonalizations of small lattices. We show that the CCM is essentially unique among available methods in being able both to describe accurately all phases of this complex model and to provide accurate predictions of the various phase boundaries and the order of the corresponding transitions

  1. Fast electronic structure methods for strongly correlated molecular systems

    International Nuclear Information System (INIS)

    Head-Gordon, Martin; Beran, Gregory J O; Sodt, Alex; Jung, Yousung

    2005-01-01

    A short review is given of newly developed fast electronic structure methods that are designed to treat molecular systems with strong electron correlations, such as diradicaloid molecules, for which standard electronic structure methods such as density functional theory are inadequate. These new local correlation methods are based on coupled cluster theory within a perfect pairing active space, containing either a linear or quadratic number of pair correlation amplitudes, to yield the perfect pairing (PP) and imperfect pairing (IP) models. This reduces the scaling of the coupled cluster iterations to no worse than cubic, relative to the sixth power dependence of the usual (untruncated) coupled cluster doubles model. A second order perturbation correction, PP(2), to treat the neglected (weaker) correlations is formulated for the PP model. To ensure minimal prefactors, in addition to favorable size-scaling, highly efficient implementations of PP, IP and PP(2) have been completed, using auxiliary basis expansions. This yields speedups of almost an order of magnitude over the best alternatives using 4-center 2-electron integrals. A short discussion of the scope of accessible chemical applications is given

  2. Electron correlation explored through electron spectrometry using synchrotron radiation

    International Nuclear Information System (INIS)

    Caldwell, C.D.; Whitfield, S.B.; Flemming, M.G.

    1991-01-01

    The development of synchrotron radiation facilities as a research tool has made possible experiments which provide new insights into the role which correlation plays in electron dynamics and atomic and molecular structure. Features such as autoionizing resonances, normal and resonant Auger decay modes, and ionization threshold structure have become visible in a wealth of new detail. Some aspects of this information drawn from recent experiments on the alkaline earth metals and the rare gases are presented. The potential for increased flux and resolution inherent in insertion device-based facilities like the Advanced Light Source should advance this understanding even further, and some future directions are suggested. 8 refs., 8 figs

  3. Strongly correlated electrons on two coupled chains

    International Nuclear Information System (INIS)

    Weihong, Z.; Oitmaa, J.; Hamer, C.J.

    2000-01-01

    Full text: The discovery of materials containing S = 1/2 ions which form a 2-leg ladder structure has led to much current research on ladder systems. Pure spin ladders show an unexpected difference between odd-legged ladders (including the single chain) which are gapless with long-range correlations and even-legged ladders which have a spin gap and short range correlations. Even more interesting behaviour occurs when these systems are doped, creating a system of strongly correlated mobile holes, as in the cuprate superconductors. The simplest models in this context are the Hubbard model and the t-J model. Considerable work has been reported on both of these models, using both numerical calculations and approximate analytic theories. We have used series expansion methods to study both of these systems. Our results, in some cases, confirm those of other approaches. In other cases we are able to probe regions of the phase diagram inaccessible to other methods, or to obtain results of increased precision. In this paper we focus on:- 1. The energy and dispersion relation of 1-hole states. 2.The existence of a 2-hole bound state and its energy and dispersion. 3. Spin and charge gaps and the question of phase separation

  4. Electron correlation influenced magnetic phase transitions in f-electron systems

    International Nuclear Information System (INIS)

    Frauenheim, T.; Ropke, G.

    1980-01-01

    The temperature-induced phase transition (on lowering the temperature) antiferromagnet-ferromagnet in the heavy rare earth and some of actinide compounds is qualitatively explained in the scope of a two-band Hubbard model and the more complex RKKY model as the result of electron correlation effects in the conduction bands. (orig.)

  5. Effects of Structural Correlations on Electronic Properties

    International Nuclear Information System (INIS)

    Pastawski, H.M.; Weisz, J.F.

    1984-01-01

    A one dimensional alloy model is treated in the nearest neighbour tight binding approximation in which the correlation of the atoms can be adjusted. The correlation can be changed from a situation in which there is a tendency for atoms to alternate to a situation in which the atoms are randomly located, consistent with a fixed concentration c for A c B 1-c . The results show that when there is short range order, at certain energies there is a tendency for localized states and formation of structure induced minimum in the density of states. The results for the ordered case are similar to those of Charge Density Wave (CDW). A smooth transition is carried out between this case and the randomly disordered case which behaves like the Anderson model for uncorrelated disorder. (M.W.O.) [pt

  6. Superconductivity in strongly correlated electron systems: successes and open questions

    International Nuclear Information System (INIS)

    Shastry, B. Sriram

    2000-01-01

    Correlated electronic systems and superconductivity is a field which has unique track record of producing exciting new phases of matter. The article gives an overview of trends in solving the problems of superconductivity and correlated electronic systems

  7. 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.

  8. Transfer of spectral weight in spectroscopies of correlated electron systems

    International Nuclear Information System (INIS)

    Rozenberg, M.J.; Kotliar, G.; Kajueter, H.

    1996-01-01

    We study the transfer of spectral weight in the photoemission and optical spectra of strongly correlated electron systems. Within the local impurity self-consistent approximation, that becomes exact in the limit of large lattice coordination, we consider and compare two models of correlated electrons, the Hubbard model and the periodic Anderson model. The results are discussed in regard to recent experiments. In the Hubbard model, we predict an anomalous enhancement optical spectral weight as a function of temperature in the correlated metallic state which is in qualitative agreement with optical measurements in V 2 O 3 . We argue that anomalies observed in the spectroscopy of the metal are connected to the proximity to a crossover region in the phase diagram of the model. In the insulating phase, we obtain excellent agreement with the experimental data, and present a detailed discussion on the role of magnetic frustration by studying the k-resolved single-particle spectra. The results for the periodic Anderson model are discussed in connection to recent experimental data of the Kondo insulators Ce 3 Bi 4 Pt 3 and FeSi. The model can successfully explain the thermal filling of the optical gap and the corresponding changes in the photoemission density of states. The temperature dependence of the optical sum rule is obtained, and its relevance to the interpretation of the experimental data discussed. Finally, we argue that the large scattering rate measured in Kondo insulators cannot be described by the periodic Anderson model. copyright 1996 The American Physical Society

  9. Correlated binomial models and correlation structures

    International Nuclear Information System (INIS)

    Hisakado, Masato; Kitsukawa, Kenji; Mori, Shintaro

    2006-01-01

    We discuss a general method to construct correlated binomial distributions by imposing several consistent relations on the joint probability function. We obtain self-consistency relations for the conditional correlations and conditional probabilities. The beta-binomial distribution is derived by a strong symmetric assumption on the conditional correlations. Our derivation clarifies the 'correlation' structure of the beta-binomial distribution. It is also possible to study the correlation structures of other probability distributions of exchangeable (homogeneous) correlated Bernoulli random variables. We study some distribution functions and discuss their behaviours in terms of their correlation structures

  10. Electron-ion correlation effects in ion-atom single ionization

    Energy Technology Data Exchange (ETDEWEB)

    Colavecchia, F.D.; Garibotti, C.R. [Centro Atomico Bariloche and Consejo Nacional de Investigaciones Cientificas y Tecnicas, 8400 San Carlos de Bariloche (Argentina); Gasaneo, G. [Departamento de Fisica, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahia Blanca (Argentina)

    2000-06-28

    We study the effect of electron-ion correlation in single ionization processes of atoms by ion impact. We present a distorted wave model where the final state is represented by a correlated function solution of a non-separable three-body continuum Hamiltonian, that includes electron-ion correlation as coupling terms of the wave equation. A comparison of the electronic differential cross sections computed with this model with other theories and experimental data reveals that the influence of the electron-ion correlation is more significant for low energy emitted electrons. (author). Letter-to-the-editor.

  11. Electronic structure and correlation effects in actinides

    International Nuclear Information System (INIS)

    Albers, R.C.

    1998-01-01

    This report consists of the vugraphs given at a conference on electronic structure. Topics discussed are electronic structure, f-bonding, crystal structure, and crystal structure stability of the actinides and how they are inter-related

  12. Electronic configurations and energies in some thermodynamically correlated laves compounds

    International Nuclear Information System (INIS)

    Campbell, G.M.

    1979-04-01

    The known electronic configurations of simple elements in Laves compounds are correlated with those of the more complex systems to determine their electronic configurations and gaseous state promotion energies

  13. Angular correlation in the two-electron continuum

    International Nuclear Information System (INIS)

    Kheifets, A. S.; Bray, I.

    2006-01-01

    Following absorption of a single photon, angles of simultaneous emission of two electrons from a He(n 1 S) atom become more correlated with increasing n. We find that the strength of this correlation is due to the two-electron continuum of the electron-impact ionization of the He + (ns) ion. The strength is determined by the width of the momentum profile of the ionic ns state but not the strength of the electron correlation in the He initial state. This can explain the increasing (over He) angular correlation strength found in double photoionization of targets such as Be, Ne, and H 2

  14. 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.

  15. 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.)

  16. Electronic correlations in insulators, metals and superconductors

    International Nuclear Information System (INIS)

    Sentef, Michael Andreas

    2010-01-01

    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.)

  17. Bound states in strongly correlated magnetic and electronic systems

    International Nuclear Information System (INIS)

    Trebst, S.

    2002-02-01

    A novel strong coupling expansion method to calculate two-particle spectra of quantum lattice models is developed. The technique can be used to study bosonic and fermionic models and in principle it can be applied to systems in any dimension. A number of strongly correlated magnetic and electronic systems are examined including the two-leg spin-half Heisenberg ladder, the dimerized Heisenberg chain with a frustrating next-nearest neighbor interaction, coupled Heisenberg ladders, and the one-dimensional Kondo lattice model. In the various models distinct bound states are found below the two-particle continuum. Quantitative calculations of the dispersion, coherence length and binding energy of these bound states are used to describe spectroscopic experiments on (Ca,La) 14 Cu 24 O 41 and NaV 2 O 5 . (orig.)

  18. Correlated electron pseudopotentials for 3d-transition metals

    International Nuclear Information System (INIS)

    Trail, J. R.; Needs, R. J.

    2015-01-01

    A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc − Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature

  19. Towards a formal definition of static and dynamic electronic correlations.

    Science.gov (United States)

    Benavides-Riveros, Carlos L; Lathiotakis, Nektarios N; Marques, Miguel A L

    2017-05-24

    Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress in the N-representability problem of the one-body density matrix for pure states, we propose a method to quantify the static contribution to the electronic correlation. By studying several molecular systems we show that our proposal correlates well with our intuition of static and dynamic electron correlation. Our results bring out the paramount importance of the occupancy of the highest occupied natural spin-orbital in such quantification.

  20. 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.

  1. Models including electron correlation in relation to Fock's proposed expansion of the ground-state wave function of He-like atomic ions

    Energy Technology Data Exchange (ETDEWEB)

    Glasser, M. L.; March, N. H.; Nieto, L. M. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, ES-47011 Valladolid, Spain and Department of Physics, Clarkson University, Potsdam, New York 13699 (United States); Department of Physics, University of Antwerp, BE-2020 Antwerp, Belgium and Department of Theoretical Chemistry, University of Oxford, Oxford OX1 2JD (United Kingdom); Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, ES-47011 Valladolid (Spain)

    2011-12-15

    Here attention is first drawn to the importance of gaining insight into Fock's early proposal for expanding the ground-state wave function for He-like atomic ions in hyperspherical coordinates. We approach the problem via two solvable models, namely, (i) the s-term model put forth by Temkin [Phys. Rev. 126, 130 (1962)] and (ii) the Hookean atom model proposed by Kestner and Sinanoglu [Phys. Rev. 128, 2687 (1962)]. In both cases the local kinetic energy can be obtained explicitly in hyperspherical coordinates. Separation of variables occurs in both model wave functions, though in a different context in the two cases. Finally, a k-space formulation is proposed that should eventually result in distinctive identifying characteristics of Fock's nonanalyticities for He-like atomic ions when both electrons are close to the nucleus.

  2. 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.

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

    International Nuclear Information System (INIS)

    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 1 L 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

  4. Attractive electron correlation in wide band gap semiconductors by electron-photon interaction

    International Nuclear Information System (INIS)

    Takeda, Hiroyuki; Yoshino, Katsumi

    2004-01-01

    We theoretically demonstrate attractive electron correlation in wide band gap semiconductors by electron-photon interaction. At low temperature, wavevectors of electromagnetic waves absorbed in wide band gap semiconductors cannot be neglected for wavevectors of electron waves; that is, electromagnetic waves affect the movements of electrons. In particular, attractive interaction occurs between two electrons when one electron changes from a valence band to a conduction band and the other electron changes from a conduction band to a valence band

  5. Quadrupole moments as measures of electron correlation in two-electron atoms

    International Nuclear Information System (INIS)

    Ceraulo, S.C.; Berry, R.S.

    1991-01-01

    We have calculated quadrupole moments, Q zz , of helium in several of its doubly excited states and in two of its singly excited Rydberg states, and of the alkaline-earth atoms Be, Mg, Ca, Sr, and Ba in their ground and low-lying excited states. The calculations use well-converged, frozen-core configuration-interaction (CI) wave functions and, for interpretive purposes, Hartree-Fock (HF) atomic wave functions and single-term, optimized, molecular rotor-vibrator (RV) wave functions. The quadrupole moments calculated using RV wave functions serve as a test of the validity of the correlated, moleculelike model, which has been used to describe the effects of electron correlation in these two-electron and pseudo-two-electron atoms. Likewise, the quadrupole moments calculated with HF wave functions test the validity of the independent-particle model. In addition to their predictive use and their application to testing simple models, the quadrupole moments calculated with CI wave functions reveal previously unavailable information about the electronic structure of these atoms. Experimental methods by which these quadrupole moments might be measured are also discussed. The quadrupole moments computed from CI wave functions are presented as predictions; measurements of Q zz have been made for only two singly excited Rydberg states of He, and a value of Q zz has been computed previously for only one of the states reported here. We present these results in the hope of stimulating others to measure some of these quadrupole moments

  6. Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence

    International Nuclear Information System (INIS)

    Gori-Giorgi, Paola; Savin, Andreas

    2006-01-01

    The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is raising more and more interest in recent years. In this work some properties of the corresponding correlation energy functionals are derived by studying the electron-electron coalescence condition for a modified (long-range-only) interaction. A general relation for the on-top (zero electron-electron distance) pair density is derived, and its usefulness is discussed with some examples. For the special case of the uniform electron gas, a simple parametrization of the on-top pair density for a long-range only interaction is presented and supported by calculations within the ''extended Overhauser model.'' The results of this work can be used to build self-interaction corrected short-range correlation energy functionals

  7. Surface and Interface Physics of Correlated Electron Materials

    Energy Technology Data Exchange (ETDEWEB)

    Millis, Andrew [Columbia Univ., New York, NY (United States)

    2004-09-01

    The {\\it Surface and Interface Physics of Correlated Electron Materials} research program provided conceptual understanding of and theoretical methodologies for understanding the properties of surfaces and interfaces involving materials exhibiting strong electronic correlations. The issues addressed in this research program are important for basic science, because the behavior of correlated electron superlattices is a crucial challenge to and crucial test of our understanding of the grand-challenge problem of correlated electron physics and are important for our nation's energy future because correlated interfaces offer opportunities for the control of phenomena needed for energy and device applications. Results include new physics insights, development of new methods, and new predictions for materials properties.

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

    International Nuclear Information System (INIS)

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

    2004-01-01

    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 (R 2 ) of 0.863

  9. Effective electron-electron and electron-phonon interactions in the Hubbard-Holstein model

    International Nuclear Information System (INIS)

    Aprea, G.; Di Castro, C.; Grilli, M. . E-mail marco.grilli@roma1.infn.it; Lorenzana, J.

    2006-01-01

    We investigate the interplay between the electron-electron and the electron-phonon interaction in the Hubbard-Holstein model. We implement the flow-equation method to investigate within this model the effect of correlation on the electron-phonon effective coupling and, conversely, the effect of phonons in the effective electron-electron interaction. Using this technique we obtain analytical momentum-dependent expressions for the effective couplings and we study their behavior for different physical regimes. In agreement with other works on this subject, we find that the electron-electron attraction mediated by phonons in the presence of Hubbard repulsion is peaked at low transferred momenta. The role of the characteristic energies involved is also analyzed

  10. Geometrical model for the electron

    International Nuclear Information System (INIS)

    El-Sherbini, T.M.

    1985-07-01

    A model for an electron of finite dimensions is proposed. This model disregards the concept of electronic charge and leads to Bohr's frequency formula for the hydrogen atom and to Maxwell's equations for electromagnetic fields. The stability of a free electron under the action of centrifugal and transverse forces is discussed. (author)

  11. Correlation of the Auger electrons direction of movement with the internal electron conversion direction of movement

    International Nuclear Information System (INIS)

    Mitrokhovich, N.F.; Kupryashkin, V.T.; Sidorenko, L.P.

    2013-01-01

    On installation of coincidences of γ-quanta with electrons and with law energy electrons about zero area the spatial correlation of the direction emitting Auger-electrons and electron of internal conversion was investigated at the 152 Eu decay. Auger-electrons were registered on e 0 -electrons of the secondary electron emission (γ e IC e 0 -coincidences). It was established, that Auger-electrons of M-series, as well as electrons 'shake-off' at β-decay and internal conversion, are strongly correlated at the direction of movement with the direction of movement of basic particle (β -particle, conversion electron), moving together mainly in the forward hemisphere. The intensity of correlated M-Auger radiation in range energy 1000 - 1700 eV is equal to intensity of correlated radiation 'shake-off' electron from internal conversion in this range. The assumption, that the presence of spatial correlating Auger-electron and conversion electron caused by cur-rent components of electron-electron interaction of particles in the final state is made

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

    International Nuclear Information System (INIS)

    Pavarini, Eva; Koch, Erik; Vollhardt, Dieter; Lichtenstein, Alexander

    2014-01-01

    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 2 O 3 . (HSI)

  13. Correlation Structures of Correlated Binomial Models and Implied Default Distribution

    OpenAIRE

    S. Mori; K. Kitsukawa; M. Hisakado

    2006-01-01

    We show how to analyze and interpret the correlation structures, the conditional expectation values and correlation coefficients of exchangeable Bernoulli random variables. We study implied default distributions for the iTraxx-CJ tranches and some popular probabilistic models, including the Gaussian copula model, Beta binomial distribution model and long-range Ising model. We interpret the differences in their profiles in terms of the correlation structures. The implied default distribution h...

  14. Correlated electron phenomena in ultra-low disorder quantum wires

    International Nuclear Information System (INIS)

    Reilly, D.J.; Facer, G.R.; Dzurak, A.S.; Kane, B.E.; Clark, R.G.; Lumpkin, N.E.

    1999-01-01

    Full text: Quantum point contacts in the lowest disorder HEMTs display structure at 0.7 x 2e 2 /h, which cannot be interpreted within a single particle Landauer model. This structure has been attributed to a spontaneous spin polarisation at zero B field. We have developed novel GaAs/AlGaAs enhancement mode FETs, which avoid the random impurity potential present in conventional MODFET devices by using epitaxially grown gates to produce ultra-low-disorder QPCs and quantum wires using electron beam lithography. The ballistic mean free path within these devices exceeds 160 μm 2 . Quantum wires of 5 μm in length show up to 15 conductance plateaux, indicating that these may be the lowest-disorder quantum wires fabricated using conventional surface patterning techniques. These structures are ideal for the study of correlation effects in QPCs and quantum wires as a function of electron density. Our data provides strong evidence that correlation effects are enhanced as the length of the 1D region is increased and also that additional structure moves close to 0.5 x 2e 2 /h, the value expected for an ideal spin-split 1D level

  15. Excitonic condensation in systems of strongly correlated electrons

    Czech Academy of Sciences Publication Activity Database

    Kuneš, Jan

    2015-01-01

    Roč. 27, č. 33 (2015), s. 333201 ISSN 0953-8984 Institutional support: RVO:68378271 Keywords : electronic correlations * exciton * Bose-Einstein condensation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.209, year: 2015

  16. Cluster Correlation in Mixed Models

    Science.gov (United States)

    Gardini, A.; Bonometto, S. A.; Murante, G.; Yepes, G.

    2000-10-01

    We evaluate the dependence of the cluster correlation length, rc, on the mean intercluster separation, Dc, for three models with critical matter density, vanishing vacuum energy (Λ=0), and COBE normalization: a tilted cold dark matter (tCDM) model (n=0.8) and two blue mixed models with two light massive neutrinos, yielding Ωh=0.26 and 0.14 (MDM1 and MDM2, respectively). All models approach the observational value of σ8 (and hence the observed cluster abundance) and are consistent with the observed abundance of damped Lyα systems. Mixed models have a motivation in recent results of neutrino physics; they also agree with the observed value of the ratio σ8/σ25, yielding the spectral slope parameter Γ, and nicely fit Las Campanas Redshift Survey (LCRS) reconstructed spectra. We use parallel AP3M simulations, performed in a wide box (of side 360 h-1 Mpc) and with high mass and distance resolution, enabling us to build artificial samples of clusters, whose total number and mass range allow us to cover the same Dc interval inspected through Automatic Plate Measuring Facility (APM) and Abell cluster clustering data. We find that the tCDM model performs substantially better than n=1 critical density CDM models. Our main finding, however, is that mixed models provide a surprisingly good fit to cluster clustering data.

  17. Attosecond-correlated dynamics of two electrons in argon

    Indian Academy of Sciences (India)

    2014-01-11

    Jan 11, 2014 ... 2Max-Planck-Institut für Kernphysik, 69117 Heidelberg, Germany ... involving a highly correlated electronic transition state. ... laser is low, the recolliding electron can have a maximum energy of about 15 eV which.

  18. Correlation Structures of Correlated Binomial Models and Implied Default Distribution

    Science.gov (United States)

    Mori, Shintaro; Kitsukawa, Kenji; Hisakado, Masato

    2008-11-01

    We show how to analyze and interpret the correlation structures, the conditional expectation values and correlation coefficients of exchangeable Bernoulli random variables. We study implied default distributions for the iTraxx-CJ tranches and some popular probabilistic models, including the Gaussian copula model, Beta binomial distribution model and long-range Ising model. We interpret the differences in their profiles in terms of the correlation structures. The implied default distribution has singular correlation structures, reflecting the credit market implications. We point out two possible origins of the singular behavior.

  19. Correlation Models for Temperature Fields

    KAUST Repository

    North, Gerald R.

    2011-05-16

    This paper presents derivations of some analytical forms for spatial correlations of evolving random fields governed by a white-noise-driven damped diffusion equation that is the analog of autoregressive order 1 in time and autoregressive order 2 in space. The study considers the two-dimensional plane and the surface of a sphere, both of which have been studied before, but here time is introduced to the problem. Such models have a finite characteristic length (roughly the separation at which the autocorrelation falls to 1/e) and a relaxation time scale. In particular, the characteristic length of a particular temporal Fourier component of the field increases to a finite value as the frequency of the particular component decreases. Some near-analytical formulas are provided for the results. A potential application is to the correlation structure of surface temperature fields and to the estimation of large area averages, depending on how the original datastream is filtered into a distribution of Fourier frequencies (e.g., moving average, low pass, or narrow band). The form of the governing equation is just that of the simple energy balance climate models, which have a long history in climate studies. The physical motivation provided by the derivation from a climate model provides some heuristic appeal to the approach and suggests extensions of the work to nonuniform cases.

  20. Correlation Models for Temperature Fields

    KAUST Repository

    North, Gerald R.; Wang, Jue; Genton, Marc G.

    2011-01-01

    This paper presents derivations of some analytical forms for spatial correlations of evolving random fields governed by a white-noise-driven damped diffusion equation that is the analog of autoregressive order 1 in time and autoregressive order 2 in space. The study considers the two-dimensional plane and the surface of a sphere, both of which have been studied before, but here time is introduced to the problem. Such models have a finite characteristic length (roughly the separation at which the autocorrelation falls to 1/e) and a relaxation time scale. In particular, the characteristic length of a particular temporal Fourier component of the field increases to a finite value as the frequency of the particular component decreases. Some near-analytical formulas are provided for the results. A potential application is to the correlation structure of surface temperature fields and to the estimation of large area averages, depending on how the original datastream is filtered into a distribution of Fourier frequencies (e.g., moving average, low pass, or narrow band). The form of the governing equation is just that of the simple energy balance climate models, which have a long history in climate studies. The physical motivation provided by the derivation from a climate model provides some heuristic appeal to the approach and suggests extensions of the work to nonuniform cases.

  1. 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.

  2. Correlation of CVD Diamond Electron Emission with Film Properties

    Science.gov (United States)

    Bozeman, S. P.; Baumann, P. K.; Ward, B. L.; Nemanich, R. J.; Dreifus, D. L.

    1996-03-01

    Electron field emission from metals is affected by surface morphology and the properties of any dielectric coating. Recent results have demonstrated low field electron emission from p-type diamond, and photoemission measurements have identified surface treatments that result in a negative electron affinity (NEA). In this study, the field emission from diamond is correlated with surface treatment, surface roughness, and film properties (doping and defects). Electron emission measurements are reported on diamond films synthesized by plasma CVD. Ultraviolet photoemission spectroscopy indicates that the CVD films exhibit a NEA after exposure to hydrogen plasma. Field emission current-voltage measurements indicate "threshold voltages" ranging from approximately 20 to 100 V/micron.

  3. Probing electron correlation and nuclear dynamics in Momentum Space

    International Nuclear Information System (INIS)

    Deleuze, M S; Hajgato, B; Morini, F; Knippenberg, S

    2010-01-01

    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.

  4. Exact diagonalization library for quantum electron models

    Science.gov (United States)

    Iskakov, Sergei; Danilov, Michael

    2018-04-01

    We present an exact diagonalization C++ template library (EDLib) for solving quantum electron models, including the single-band finite Hubbard cluster and the multi-orbital impurity Anderson model. The observables that can be computed using EDLib are single particle Green's functions and spin-spin correlation functions. This code provides three different types of Hamiltonian matrix storage that can be chosen based on the model.

  5. 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.

  6. Electron correlation in CaRuO3 and SrRuO3

    International Nuclear Information System (INIS)

    Singh, Ravi Shankar; Maiti, Kalobaran

    2005-01-01

    We investigate the role of electron correlation in the electronic structure of 4d transition-metal oxides CaRuO 3 and SrRuO 3 . The photoemission spectra collected at different surface sensitivities reveal qualitatively different surface and bulk electronic structures in these systems. Extracted bulk spectra could be simulated using first principle approaches consistently with their thermodynamic parameters within the same model. The estimated electron correlation strength (U/W ∼ 0.2) is significantly weak as expected in 4d systems and resolves the long-standing issue that arose due to the prediction of large U/W similar to 3d systems. (author)

  7. Non perturbative aspects of strongly correlated electron systems

    International Nuclear Information System (INIS)

    Controzzi, D.

    2000-01-01

    In this thesis we report some selected works on Strongly Correlated Electron Systems. A common ingredient of these works is the use of non-perturbative techniques available in low dimensions. In the first part we use the Bethe Ansatz to study some properties of two families of integrable models introduced by Fateev. We calculate the Thermodynamics of the models and show how they can be interpreted as effective Landau-Ginzburg theories for coupled two-dimensional superconductors interacting with an insulating substrate. This allows us to study exactly the dependence of the critical temperature on the thickness of the insulating layer, and on the interaction between the order parameters of two different superconducting planes. In the second part of the thesis we study the optical conductivity of the sine-Gordon model using the Form Factor method and Conformal Perturbation Theory. This allows us to develop, for the first time, a complete theory of the optical conductivity of one-dimensional Mott insulators, in the Quantum Field Theory limit. (author)

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

    International Nuclear Information System (INIS)

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

    2015-01-01

    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 Ni 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

  9. First results of correlation electron cyclotron emission on Tore Supra

    OpenAIRE

    Udintsev, V. S.; Goniche, M.; Ségul, J.L.; Giruzzi, G.; Molina, D.; Turco, F.; Huysmans, G. T. A.; Maget, P.; Krämer-Flecken, A.

    2006-01-01

    Measurements of electron temperature fluctuations by means of correlation electron cyclotron emission (ECE) diagnostics aid in understanding the nature of the turbulent transport infusion plasmas. On Tore Supra tokamak, a 32-channel heterodyne ECE radiometer has been upgraded to include two channels for temperature fluctuation measurements. The central frequency of the yttrium iron garnet filter on each channel is remotely monitored by a driver, allowing one to shift the observation volume in...

  10. Electron scattering and correlation structure of light nuclei

    International Nuclear Information System (INIS)

    Lodhi, M.A.K.

    1976-01-01

    It has been known for some time that the short-range correlations due to the repulsive part of the nuclear interaction is exhibited in the nuclear form factors as obtained from high energy electron scattering. In this work the harmonic oscillator basis functions are used. The nuclear form factors as obtained from elastic electron scattering are calculated, with Jastrow's technique by means of the cluster expansion of Iwamoto Yamada, in the Born approximation. The correlated wave function is given. The results for nuclear form factors calculated with the wave function are presented for some light nuclei. (Auth.)

  11. 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.

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

    International Nuclear Information System (INIS)

    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

  13. Electron correlation effects in XUV photoabsorption spectroscopy of atoms

    International Nuclear Information System (INIS)

    Codling, K.

    1976-01-01

    Reference is made to sophisticated experiments involving the measurement of the angular distribution of photo-ejected electrons, coincidence electrons and ion spectroscopy, which can only be interpreted in terms of electron correlation effects. After an introductory review of previous work, the lectures fall under the following headings: experimental procedures (light sources, monochromators, absorption cells, limitations on the simple photoasbsorption experiment, and complementary techniques); experimental results (discrete states in the continuum, gross features in the photoionisation continuum (rare gases, alkalis, alkaline earths, rare earths, transition elements)). (U.K.)

  14. Simultaneous correlative scanning electron and high-NA fluorescence microscopy.

    Directory of Open Access Journals (Sweden)

    Nalan Liv

    Full Text Available Correlative light and electron microscopy (CLEM is a unique method for investigating biological structure-function relations. With CLEM protein distributions visualized in fluorescence can be mapped onto the cellular ultrastructure measured with electron microscopy. Widespread application of correlative microscopy is hampered by elaborate experimental procedures related foremost to retrieving regions of interest in both modalities and/or compromises in integrated approaches. We present a novel approach to correlative microscopy, in which a high numerical aperture epi-fluorescence microscope and a scanning electron microscope illuminate the same area of a sample at the same time. This removes the need for retrieval of regions of interest leading to a drastic reduction of inspection times and the possibility for quantitative investigations of large areas and datasets with correlative microscopy. We demonstrate Simultaneous CLEM (SCLEM analyzing cell-cell connections and membrane protrusions in whole uncoated colon adenocarcinoma cell line cells stained for actin and cortactin with AlexaFluor488. SCLEM imaging of coverglass-mounted tissue sections with both electron-dense and fluorescence staining is also shown.

  15. International Conference on Strongly Correlated Electron Systems 2017 (SCES2017)

    Science.gov (United States)

    2018-05-01

    The 2017 International Conference on Strongly Correlated Electron Systems, SCES 2017, took place at the Clarion Congress Hotel in Prague, Czech Republic from July 17 to 21, 2017. The meeting was held under the auspices of the Department of Condensed Matter Physics of the Faculty of Mathematics and Physics of the Charles University.

  16. 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. Copyright © 2016 Elsevier B.V. All rights reserved.

  17. Correlation properties of surface and percolation transfer of electrons

    International Nuclear Information System (INIS)

    Bakunin, O.G.

    2002-01-01

    In this work was received equation, connecting correlatively properties of surface with electrons distribution function. Usually for equilibrium is necessary a large number of collisions. Collisions are 'destroying' correlations. In case rare collisions large importance have correlations and 'memory' effects. Non-Markov's character of emitting particles by surface lead to strongly nonequilibrium condition of 'gas'. Here kinetic equation of diffusive form does not apply. Classical kinetic equation are described only conditions near to equilibrium. This work offers to use ideas anomal diffusion in phase-space. The correlation properties of surface describe by correlations of velocities of emitting electrons: B(t). We offer to use functional equation for probability collision instead of kinetic equation: ∫ 0 ν 0 W noncoll F(ν) dv = 1 - B(t). This functional allow to consider 'memory' effects. It is important for consideration of electrons and clusters near surfaces. Distribution function become direct connected with correlations. In classical Kubo-Mory theory of transfer is necessary to get nondivergences integral: D ∝ ∫ 0 ∞ B(t). In considering case we can use even 'power function'. It was used 'slow' correlation function as Kohlraush in calculations. The information about kinetics and correlations properties are containing in one functional equation. It was received solution of this equation in form Levy function: F(ν) ∝ 1/ν α exp(-1/ν). The solution of this form can not be get with help asymptotic methods of kinetic theory. Asymptotics of solution have scale-invariant character F(V) ∝ 1/V α . This indicate on fractal properties phase-space. (author)

  18. Carbon buildup monitoring using RBS: Correlation with secondary electrons

    International Nuclear Information System (INIS)

    Aguilera, E.F.; Rosales, P.; Martinez-Quiroz, E.; Murillo, G.; Fernandez, M.C.

    2006-01-01

    The RBS technique is applied to solve the problem of on-line monitoring of the carbon deposited on a thin backed foil under ion bombardment. An iterative method is used to reliably extract quantities such as number of projectiles and target thickness in spite of beam energy changes and detector unstabilities. Experimental values for secondary electron yields are also deduced. Results are reported for the thickness variation of thin carbon foils bombarded with carbon ions of energies between 8.95 and 13 MeV. A linear correlation of this variation is found with both, the ion fluence at target and the number of secondary electrons emitted. The correlation exists even though a wide range of beam currents, beam energies and bombarding times was used during the experiment. The measured electron yields show evidence for a change in the emission process between the original foils and the deposited layer, possibly due to a texture change

  19. Correlative Stochastic Optical Reconstruction Microscopy and Electron Microscopy

    Science.gov (United States)

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

    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 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. PMID:25874453

  20. 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

  1. Electron-electron correlation in two-photon double ionization of He-like ions

    Science.gov (United States)

    Hu, S. X.

    2018-01-01

    Electron correlation plays a crucial role in quantum many-body physics ranging from molecular bonding and strong-field-induced multielectron ionization, to superconducting in materials. Understanding the dynamic electron correlation in the photoionization of relatively simple quantum three-body systems, such as He and He-like ions, is an important step toward manipulating complex systems through photoinduced processes. Here we have performed ab initio investigations of two-photon double ionization (TPDI) of He and He-like ions (L i+,B e2 + , and C4 +) exposed to intense attosecond x-ray pulses. Results from such fully correlated quantum calculations show weaker and weaker electron correlation effects in TPDI spectra as the ionic charge increases, which is opposite to the intuition that the absolute increase of correlation in the ground state should lead to more equal energy sharing in photoionization. These findings indicate that the final-state electron-electron correlation ultimately determines the energy sharing of the two ionized electrons in TPDI.

  2. Pseudoclassical approach to electron and ion density correlations in simple liquid metals

    International Nuclear Information System (INIS)

    Vericat, F.; Tosi, M.P.; Pastore, G.

    1986-04-01

    Electron-electron and electron-ion structural correlations in simple liquid metals are treated by using effective pair potentials to incorporate quantal effects into a pseudoclassical description of the electron fluid. An effective pair potential between simultaneous electron density fluctuations is first constructed from known properties of the degenerate jellium model, which are the plasmon sum rule, the Kimball-Niklasson relation and Yasuhara's values of the electron pair distribution function at contact. An analytic expression is thereby obtained in the Debye-Hueckel approximation for the electronic structure factor in jellium over a range of density appropriate to metals, with results which compare favourably with those of fully quantal evaluations. A simple pseudoclassical model is then set up for a liquid metal: this involves a model of charged hard spheres for the ion-ion potential and an empty core model for the electron-ion potential, the Coulombic tails being scaled as required by the relation between the long-wavelength partial structure factors and the isothermal compressibility of the metal. The model is solved analytically by a pseudoclassical linear response treatment of the electron-ion coupling and numerical results are reported for partial structure factors in liquid sodium and liquid beryllium. Contact is made for the latter system with data on the electron-electron structure factor in the crystal from inelastic X-ray scattering experiments of Eisenberger, Marra and Brown. (author)

  3. Extreme electron correlation effects on the electric properties of atomic anions

    International Nuclear Information System (INIS)

    Canuto, S.

    1994-01-01

    The contribution of the electron correlation effects to the calculated dipole polarizability and hyper-polarizability of the first-row atomic anions is calculated and analyzed. It is shown that the total correlation contribution to the dipole hyperpolarizability is extremely large with the Hartree-Fock model accounting for only a small fraction of the accurate result. The linear and, more pronounced, the nonlinear response of atomic anions to the application of an electric field emphatically shows the effects of the correlated motion of the electrons

  4. The ion-electron correlation function in liquid metals

    International Nuclear Information System (INIS)

    Takeda, S.; Tamaki, S.; Waseda, Y.

    1985-01-01

    The structure factors of liquid Zn at 723 K, Sn at 523 K and Bi at 573 K have been determined by neutron diffraction with sufficient accuracy and compared with those of X-ray diffraction. A remarkable difference in the structural information between the two methods is clearly found around the first peak region as well as in the slightly varied peak positions, and it is apparently larger than the experimental errors. With these facts in mind, a new method evaluating the ion-electron correlation function in liquid metals has been proposed by using the measured structural data of X-rays and neutrons, with the help of theoretical values of the electron-electron correlation function by he Utsumi-Ichimaru scheme. This method has been applied to liquid Zn, Sn and Bi, and the radial distribution function of valence electrons around an ion has been estimated, from which the ionic radius and the schematic diagram of the electron distribution map are obtained. The ionic radii evaluated in this work have been found to agree well with those proposed by Pauling. (author)

  5. Coulomb drag in electron-hole bilayer: Mass-asymmetry and exchange correlation effects

    Science.gov (United States)

    Arora, Priya; Singh, Gurvinder; Moudgil, R. K.

    2018-04-01

    Motivated by a recent experiment by Zheng et al. [App. Phys. Lett. 108, 062102 (2016)] on coulomb drag in electron-hole and hole-hole bilayers based on GaAs/AlGaAs semiconductor heterostructure, we investigate theoretically the influence of mass-asymmetry and temperature-dependence of correlations on the drag rate. The correlation effects are dealt with using the Vignale-Singwi effective inter-layer interaction model which includes correlations through local-field corrections to the bare coulomb interactions. However, in this work, we have incorporated only the intra-layer correlations using the temperature-dependent Hubbard approximation. Our results display a reasonably good agreement with the experimental data. However, it is crucial to include both the electron-hole mass-asymmetry and temperature-dependence of correlations. Mass-asymmetry and correlations are found to result in a substantial enhancement of drag resistivity.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

    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. - Highlights: • We propose a novel technique to image the structure of polycrystalline TEM-samples. • Correlation coefficients maps highlights the evolution of the diffracting signal. • 3D views of grain boundaries are provided for nano-particles or polycrystals.

  7. Mapping the electron correlation onto a model Hamiltonian for Cs/GaAs(110): a Mott-Hubbard insulator at quarter filling

    CERN Document Server

    Chen Chang Feng

    1998-01-01

    We have constructed an effective model Hamiltonian in the Hubbard formalism for the Cs/GaAs(110) surface at quarter-monolayer coverage with all of the parameters extracted from constrained local-density-approximation (LDA) pseudopotential calculations. The single-particle excitation spectrum of the model has been calculated using an exact-diagonalization technique to help determine the relevant interaction terms. It is shown that the intersite interaction between the nearest-neighbour Ga sites plays the key role in determining the insulating nature of the system and must be included in the model, in contrast to suggestions of some previous work. Our results show that a reliable mapping of LDA results onto an effective model Hamiltonian can be achieved by combining constrained LDA calculations for the Hamiltonian parameters and many-body calculations of the single-particle excitation spectrum for identifying relevant interaction terms. (author)

  8. Electron correlation within the relativistic no-pair approximation

    Energy Technology Data Exchange (ETDEWEB)

    Almoukhalalati, Adel; Saue, Trond, E-mail: trond.saue@irsamc.ups-tlse.fr [Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS — Université Toulouse III-Paul Sabatier, 118 route de Narbonne, F-31062 Toulouse (France); Knecht, Stefan [ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich (Switzerland); Jensen, Hans Jørgen Aa. [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M (Denmark); Dyall, Kenneth G. [Dirac Solutions, 10527 NW Lost Park Drive, Portland, Oregon 97229 (United States)

    2016-08-21

    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

  9. Valence photoelectron spectrum of KBr: Effects of electron correlation

    International Nuclear Information System (INIS)

    Calo, A.; Huttula, M.; Patanen, M.; Aksela, H.; Aksela, S.

    2008-01-01

    The valence photoelectron spectrum has been measured for molecular KBr. Experimental energies of the main and satellite structures have been compared with the results of ab initio calculations based on molecular orbital theory including configuration and multiconfiguration interaction approaches. Comparison between the experimental KBr spectrum and previously reported Kr valence photoelectron spectrum has also been performed in order to find out if electron correlation is of the same importance in the valence ionized state of KBr as in the corresponding state of Kr

  10. Magnetic properties of metallic impurities with strongly correlated electrons

    Czech Academy of Sciences Publication Activity Database

    Janiš, Václav; Ringel, Matouš

    2009-01-01

    Roč. 115, č. 1 (2009), s. 30-35 ISSN 0587-4246 R&D Projects: GA ČR GA202/07/0644 Institutional research plan: CEZ:AV0Z10100520 Keywords : And erson impurity * strong electron correlations * spin-polarized solution * three-channel parquet equations * magnetic field Subject RIV: BE - Theoretical Physics Impact factor: 0.433, year: 2009 http://przyrbwn.icm.edu.pl/APP/ABSTR/115/a115-1-5.html

  11. Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, Californial 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States)

    2015-05-07

    Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this paper, we present a theoretical formalism to demonstrate the slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. We also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions.

  12. Observation of the two-electron cusp in atomic collisions. Evidence for strong electron-electron correlation

    International Nuclear Information System (INIS)

    Sarkadi, L.; Orban, A.

    2007-01-01

    Complete text of publication follows. In this report we present experimental data for a process when two electrons with velocity vectors equal to that of the projectile are emitted from collisions. By observing the two electron cusp the study of the threshold phenomenon for two-electron break-up is possible. It is a particularly interesting question whether the outgoing charged projectile can attract the two repulsing electrons so strongly that the two-electron cusp is formed. If it is so, a further question arises: Are the two electrons correlated in the final state as it is predicted by the Wannier theory? The experiments have been done at the 1 MeV VdG accelerator of ATOMKI using our TOF spectrometer. The first measurements clearly showed the formation of the two-electron cusp and signature of the electron correlation in 200 keV He 0 +He collisions. These promising results motivated us to carry out the experiment at 100 keV beam energy where the coincidence count rate is still reasonable but the energy resolution is better. For an acceptable data acquisition time we improved our data acquisition and data processing system for triple coincidence measurements. In Fig. 1a we present our measured relative fourfold differential cross section (FDCS) that shows strong electron correlation. For a comparison, in Fig. 1b we displayed the contour plot for uncorrelated electron pair emission. These latter data were synthesized artificially, generating the energies of the electron pairs from two independent double coincidence experiments. In both figures the distributions are characterized by two ridges. In Fig. 1b the ridges are perpendicular straight lines (E 1 = E 2 .13.6 eV). As a result of the correlation, the ridges in Fig. 1a are distorted in such a way that they have a joint straight-line section following the line E 1 + E 2 = 27.2 eV. This means that the electron pairs in the vicinity of the cusp maximum are emitted with a center of- mass velocity equal to that of

  13. Electron-electron correlation, resonant photoemission and X-ray emission spectra

    International Nuclear Information System (INIS)

    Parlebas, J.C.; Kotani, Akio; Tanaka, Satoshi.

    1991-01-01

    In this short review paper we essentially focus on the high energy spectroscopies which involve second order quantum processes, i.e., resonance photoemission, Auger and X-ray emission spectroscopies, denoted respectively by RXPS, AES and XES. First, we summarize the main 3p-RXPS and AES results obtained in Cu and Ni metals; especially we recall that the satellite near the 3p-threshold in the spectra, which arises from a d-hole pair bound state, needs a careful treatment of the electron-electron correlation. Then we analyze the RXPS spectra in a few Ce compounds (CeO 2 , Ce 2 O 3 and CeF 3 ) involving 3d or 4d core levels and we interpret the spectra consistently with the other spectroscopies, such as core XPS and XAS which are first order quantum processes. Finally within the same one-impurity model and basically with the same sets of parameters, we review a theory for the Ce 5p→3d XES, as well as for the corresponding RXES, where (1) the incident X-ray is tuned to resonate with the 3d→4f transition and (2) the X-ray emission due to the 5p→3d transition is actually observed. The paper ends with a general discussion. (author) 77 refs

  14. RAYLEIGH SCATTERING MODELS WITH CORRELATION INTEGRAL

    Directory of Open Access Journals (Sweden)

    S. F. Kolomiets

    2014-01-01

    Full Text Available This article offers one of possible approaches to the use of the classical correlation concept in Rayleigh scattering models. Classical correlation in contrast to three types of correlations corresponding to stochastic point flows opens the door to the efficient explanation of the interaction between periodical structure of incident radiation and discreet stochastic structure of distributed scatters typical for Rayleigh problems.

  15. Electron spectroscopic evidence of electron correlation in Ni-Pt alloys: comparison with specific heat measurement

    CERN Document Server

    Nahm, T U; Kim, J Y; Oh, S J

    2003-01-01

    We have performed photoemission spectroscopy of Ni-Pt alloys to understand the origin of the discrepancy between the experimental linear coefficient of specific heat gamma and that predicted by band theory. We found that the quasiparticle density of states at the Fermi level deduced from photoemission measurement is in agreement with the experimental value of gamma, if we include the electron correlation effect. It was also found that the Ni 2p core level satellite intensity increases as Ni content is reduced, indicating a strong electron correlation effect which can enhance the quasiparticle effective mass considerably. This supports our conclusion that electron correlation is the most probable reason of disagreement of gamma between experiment and band theory.

  16. Modeling Incoherent Electron Cloud Effects

    International Nuclear Information System (INIS)

    Vay, Jean-Luc; Benedetto, E.; Fischer, W.; Franchetti, G.; Ohmi, K.; Schulte, D.; Sonnad, K.; Tomas, R.; Vay, J.-L.; Zimmermann, F.; Rumolo, G.; Pivi, M.; Raubenheimer, T.

    2007-01-01

    Incoherent electron effects could seriously limit the beam lifetime in proton or ion storage rings, such as LHC, SPS, or RHIC, or blow up the vertical emittance of positron beams, e.g., at the B factories or in linear-collider damping rings. Different approaches to modeling these effects each have their own merits and drawbacks. We describe several simulation codes which simplify the descriptions of the beam-electron interaction and of the accelerator structure in various different ways, and present results for a toy model of the SPS. In addition, we present evidence that for positron beams the interplay of incoherent electron-cloud effects and synchrotron radiation can lead to a significant increase in vertical equilibrium emittance. The magnitude of a few incoherent e+e- scattering processes is also estimated. Options for future code development are reviewed

  17. The Electron-Phonon Interaction in Strongly Correlated Systems

    International Nuclear Information System (INIS)

    Castellani, C.; Grilli, M.

    1995-01-01

    We analyze the effect of strong electron-electron repulsion on the electron-phonon interaction from a Fermi-liquid point of view and show that the electron-electron interaction is responsible for vertex corrections, which generically lead to a strong suppression of the electron-phonon coupling in the v F q/ω >>1 region, while such effect is not present when v F q/ω F is the Fermi velocity and q and ω are the transferred momentum and frequency respectively. In particular the e-ph scattering is suppressed in transport properties which are dominated by low-energy-high-momentum processes. On the other hand, analyzing the stability criterion for the compressibility, which involves the effective interactions in the dynamical limit, we show that a sizable electron-phonon interaction can push the system towards a phase-separation instability. Finally a detailed analysis of these ideas is carried out using a slave-boson approach for the infinite-U three-band Hubbard model in the presence of a coupling between the local hole density and a dispersionless optical phonon. (author)

  18. Modeling conditional correlations of asset returns

    DEFF Research Database (Denmark)

    Silvennoinen, Annastiina; Teräsvirta, Timo

    2015-01-01

    In this paper we propose a new multivariate GARCH model with time-varying conditional correlation structure. The time-varying conditional correlations change smoothly between two extreme states of constant correlations according to a predetermined or exogenous transition variable. An LM-test is d......In this paper we propose a new multivariate GARCH model with time-varying conditional correlation structure. The time-varying conditional correlations change smoothly between two extreme states of constant correlations according to a predetermined or exogenous transition variable. An LM......-test is derived to test the constancy of correlations and LM- and Wald tests to test the hypothesis of partially constant correlations. Analytical expressions for the test statistics and the required derivatives are provided to make computations feasible. An empirical example based on daily return series of five...

  19. To the theory of spin-charge separation in one-dimensional correlated electron systems

    International Nuclear Information System (INIS)

    Zvyagin, A.A.

    2004-01-01

    Spin-charge separation is considered to be one of the key properties that distinguish low-dimensional electron systems from others. Three-dimensional correlated electron systems are described by the Fermi liquid theory. There, low-energy excitations (quasiparticles) are reminiscent of noninteracting electrons: They carry charges -e and spins 1/2 . It is believed that for any one-dimensional correlated electron system, low-lying electron excitations carry either only spin and no charge, or only charge without spin. That is why recent experiments looked for such low-lying collective electron excitations, one of which carries only spin, and the other carries only charge. Here we show that despite the fact that for exactly solvable one-dimensional correlated electron models there exist excitations which carry only spin and only charge, in all these models with short-range interactions the low-energy physics is described by low-lying collective excitations, one of which carries both spin and charge

  20. Model validation: Correlation for updating

    Indian Academy of Sciences (India)

    In this paper, a review is presented of the various methods which ... to make a direct and objective comparison of specific dynamic properties, measured ..... stiffness matrix is available from the analytical model, is that of reducing or condensing.

  1. Electron correlation effects on the N2--N2 interaction

    International Nuclear Information System (INIS)

    Hay, P.J.; Pack, R.T.; Martin, R.L.

    1984-01-01

    Ab initio self-consistent field, configuration interaction, and many-body perturbation theory methods are used to calculate the intermolecular potential between two nitrogen molecules. The emphasis is placed on the repulsive region important at the temperatures and pressures encountered in detonations. In addition, electron gas calculations are employed to fit and extend the ab initio data. We also generate effective spherical potentials which fit dilute gas virial, viscosity, and differential scattering data while being constrained by Hugoniot or ab initio data in the repulsive region. Finally, we discuss the roles of electron correlation and of many-body effects on the N 2 --N 2 interaction. Comparisons are also made to the Ar 2 potential where similar ab initio calculations are compared to an accurate empirical potential

  2. Oscillating molecular dipoles require strongly correlated electronic and nuclear motion

    International Nuclear Information System (INIS)

    Chang, Bo Y; Shin, Seokmin; Palacios, Alicia; Martín, Fernando; Sola, Ignacio R

    2015-01-01

    To create an oscillating electric dipole in an homonuclear diatomic cation without an oscillating driver one needs (i) to break the symmetry of the system and (ii) to sustain highly correlated electronic and nuclear motion. Based on numerical simulations in H 2 + we present results for two schemes. In the first one (i) is achieved by creating a superposition of symmetric and antisymmetric electronic states freely evolving, while (ii) fails. In a second scheme, by preparing the system in a dressed state of a strong static field, both conditions hold. We then analyze the robustness of this scheme with respect to features of the nuclear wave function and its intrinsic sources of decoherence. (tutorial)

  3. Neutron-electron EDM correlations in supersymmetry and prospects for EDM searches

    International Nuclear Information System (INIS)

    Abel, Steven A.; Lebedev, Oleg

    2006-01-01

    Motivated by recent progress in experimental techniques of electric dipole moment (EDM) measurements, we study correlations between the neutron and electron EDMs in common supersymmetric models. These include minimal supergravity (mSUGRA) with small CP phases, mSUGRA with a heavy SUSY spectrum, the decoupling scenario and split SUSY. In most cases, the electron and neutron EDMs are found to be observable in the next round of EDM experiments. They exhibit certain correlation patterns. For example, if d n ∼ 10 -27 e cm is found, d e is predicted to lie in the range 10 -28 -10 -29 e cm

  4. Neutron-electron EDM correlations in supersymmetry and prospects for EDM searches

    International Nuclear Information System (INIS)

    Abel, S.A.

    2005-08-01

    Motivated by recent progress in experimental techniques of electric dipole moment (EDM) measurements, we study correlations between the neutron and electron EDMs in common supersymmetric models. These include minimal supergravity (mSUGRA) with small CP phases, mSUGRA with a heavy SUSY spectrum, the decoupling scenario and split SUSY. In most cases, the electron and neutron EDMs are found to be observable in the next round of EDM experiments. They exhibit certain correlation patterns. For example, if d n ∝ 10 -27 e cm is found, d e is predicted to lie in the range 10 -28 - 10 -29 e cm. (orig.)

  5. Model potential for electron scattering from rubidium

    Energy Technology Data Exchange (ETDEWEB)

    Gien, T.E. (Memorial Univ. of Newfoundland, St. John' s, NF (Canada). Dept. of Physics)

    1992-11-28

    An analytic model potential for the e[sup -]-Rb[sup +] system is generated from experimental data, using an iteration method. The potential obtained can reproduce rather accurately the energy levels of rubidium. We employed it in the calculation of elastic differential cross sections for electron (and positron) scatterings from rubidium in the conventional Glauber approximation. The differential cross sections calculated in the model potential approach are compared to those in the frozen-core approach, employing either the Clementi-Roetti or the Szasz-McGinn wavefunctions. The core correlation and polarization effects are found to significantly affect the cross section results. (author).

  6. Model potential for electron scattering from rubidium

    International Nuclear Information System (INIS)

    Gien, T.E.

    1992-01-01

    An analytic model potential for the e - -Rb + system is generated from experimental data, using an iteration method. The potential obtained can reproduce rather accurately the energy levels of rubidium. We employed it in the calculation of elastic differential cross sections for electron (and positron) scatterings from rubidium in the conventional Glauber approximation. The differential cross sections calculated in the model potential approach are compared to those in the frozen-core approach, employing either the Clementi-Roetti or the Szasz-McGinn wavefunctions. The core correlation and polarization effects are found to significantly affect the cross section results. (author)

  7. 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

  8. 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. © 2014 Elsevier Inc. All rights reserved.

  9. Electron correlation in single-electron capture from helium by fast protons

    International Nuclear Information System (INIS)

    Purkait, M

    2012-01-01

    The differential and total cross sections for single charge exchange in p-He collisions have been calculated within the framework of four-body boundary corrected continuum intermediate state (BCCIS-4B) approximation. The effect of dynamic electron correlations is explicitly taken into account through the complete perturbation potentials.

  10. 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.

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

    International Nuclear Information System (INIS)

    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 2 2pn/ell/ (n ≥ 6) in O 6+ + He collisions. Enhancement of high angular momentum /ell/ in specific 1s 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 2 2pn/ell/ configurations is verified by means of Landau-Zener model calculations. 32 refs., 4 figs

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

    International Nuclear Information System (INIS)

    Mancev, Ivan; Milojevic, Nenad

    2010-01-01

    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.

  13. Correlations and Non-Linear Probability Models

    DEFF Research Database (Denmark)

    Breen, Richard; Holm, Anders; Karlson, Kristian Bernt

    2014-01-01

    the dependent variable of the latent variable model and its predictor variables. We show how this correlation can be derived from the parameters of non-linear probability models, develop tests for the statistical significance of the derived correlation, and illustrate its usefulness in two applications. Under......Although the parameters of logit and probit and other non-linear probability models are often explained and interpreted in relation to the regression coefficients of an underlying linear latent variable model, we argue that they may also be usefully interpreted in terms of the correlations between...... certain circumstances, which we explain, the derived correlation provides a way of overcoming the problems inherent in cross-sample comparisons of the parameters of non-linear probability models....

  14. Importance of non-local electron-positron correlations for positron annihilation characteristics in solids

    International Nuclear Information System (INIS)

    Rubaszek, A.

    2001-01-01

    Several methods to describe the electron-positron (e-p) correlation effects are used in calculations of positron annihilation characteristics in solids. The weighted density approximation (WDA), giving rise to the non-local, state-selective e-p correlation functions, is applied to calculate positron annihilation rates and e-p momentum densities in a variety of metals and silicon. The WDA results are compared to the results of other methods such as the independent particle model, local density approximation, generalised gradient approximation, and also to experiments. The importance of non-locality and state-dependence of the e-p correlation functions is discussed. (orig.)

  15. Comparison of Ab initio low-energy models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe, and FeTe. Electron correlation and covalency

    International Nuclear Information System (INIS)

    Miyake, Takashi; Nakamura, Kazuma; Arita, Ryotaro; Imada, Masatoshi

    2010-01-01

    Effective low-energy Hamiltonians for several different families of iron-based superconductors are compared after deriving them from the downfolding scheme based on first-principles calculations. Systematic dependences of the derived model parameters on the families are elucidated, many of which are understood from the systematic variation of the covalency between Fe-3d and pnictogen-/chalcogen-p orbitals. First, LaFePO, LaFeAsO (1111), BaFe 2 As 2 (122), LiFeAs (111), FeSe, and FeTe (11) have overall similar band structures near the Fermi level, where the total widths of 10-fold Fe-3d bands are mostly around 4.5 eV. However, the derived effective models of the 10-fold Fe-3d bands (d model) for FeSe and FeTe have substantially larger effective onsite Coulomb interactions U - 4.2 and 3.4 eV, respectively, after the screening by electrons on other bands and after averaging over orbitals, as compared to ∼2.5 eV for LaFeAsO. The difference is similar in the effective models containing p orbitals of As, Se or Te (dp or dpp model), where U ranges from ∼4 eV for the 1111 family to ∼7 eV for the 11 family. The exchange interaction J has a similar tendency. The family dependence of models indicates a wide variation ranging from weak correlation regime (LaFePO) to substantially strong correlation regime (FeSe). The origin of the larger effective interaction in the 11 family is ascribed to smaller spread of the Wannier orbitals generating larger bare interaction, and to fewer screening channels by the other bands. This variation is primarily derived from the distance h between the pnictogen/chalcogen position and the Fe layer: The longer h for the 11 family generates more ionic character of the bonding between iron and anion atoms, while the shorter h for the 1111 family leads to more covalent-bonding character, the larger spread of the Wannier orbitals, and more efficient screening by the anion p orbitals. The screened interaction of the d model is strongly orbital

  16. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Jianwei; Yang, Zenghui; Peng, Haowei [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Perdew, John P. [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States)

    2016-05-21

    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.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

    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.

  19. Importance of σ Bonding Electrons for the Accurate Description of Electron Correlation in Graphene.

    Science.gov (United States)

    Zheng, Huihuo; Gan, Yu; Abbamonte, Peter; Wagner, Lucas K

    2017-10-20

    Electron correlation in graphene is unique because of the interplay between the Dirac cone dispersion of π electrons and long-range Coulomb interaction. Because of the zero density of states at Fermi level, the random phase approximation predicts no metallic screening at long distance and low energy, so one might expect that graphene should be a poorly screened system. However, empirically graphene is a weakly interacting semimetal, which leads to the question of how electron correlations take place in graphene at different length scales. We address this question by computing the equal time and dynamic structure factor S(q) and S(q,ω) of freestanding graphene using ab initio fixed-node diffusion Monte Carlo simulations and the random phase approximation. We find that the σ electrons contribute strongly to S(q,ω) for relevant experimental values of ω even at distances up to around 80 Å. These findings illustrate how the emergent physics from underlying Coulomb interactions results in the observed weakly correlated semimetal.

  20. Correlators in tensor models from character calculus

    Directory of Open Access Journals (Sweden)

    A. Mironov

    2017-11-01

    Full Text Available We explain how the calculations of [20], which provided the first evidence for non-trivial structures of Gaussian correlators in tensor models, are efficiently performed with the help of the (Hurwitz character calculus. This emphasizes a close similarity between technical methods in matrix and tensor models and supports a hope to understand the emerging structures in very similar terms. We claim that the 2m-fold Gaussian correlators of rank r tensors are given by r-linear combinations of dimensions with the Young diagrams of size m. The coefficients are made from the characters of the symmetric group Sm and their exact form depends on the choice of the correlator and on the symmetries of the model. As the simplest application of this new knowledge, we provide simple expressions for correlators in the Aristotelian tensor model as tri-linear combinations of dimensions.

  1. Modeling Correlation Effects in Nickelates with Slave Particles

    Science.gov (United States)

    Georgescu, Alexandru Bogdan; Ismail-Beigi, Sohrab

    Nickelate interfaces display interesting electronic properties including orbital ordering similar to that of cuprate superconductors and thickness dependent metal-insulator transitions. One-particle band theory calculations do not include dynamic localized correlation effects on the nickel sites and thus often incorrectly predict metallic systems or incorrect ARPES spectra. Building on two previous successful slave-particle treatments of local correlations, we present a generalized slave-particle method that includes prior models and allows us to produce new intermediate models. The computational efficiency of these slave-boson methods means that one can readily study correlation effects in complex heterostructures. We show some predictions of these methods for the electronic structure of bulk and thin film nickelates. Work supported by NSF Grant MRSEC DMR-1119826.

  2. 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.

  3. Anomalous Behavior of Electronic Heat Capacity of Strongly Correlated Iron Monosilicide

    Science.gov (United States)

    Povzner, A. A.; Volkov, A. G.; Nogovitsyna, T. A.

    2018-04-01

    The paper deals with the electronic heat capacity of iron monosilicide FeSi subjected to semiconductor-metal thermal transition during which the formation of its spintronic properties is observed. The proposed model which considers pd-hybridization of strongly correlated d-electrons with non-correlated p-electrons, demonstrates a connection of their contribution to heat capacity in the insulator phase with paramagnon effects and fluctuations of occupation numbers for p- and d-states. In a slitless state, the temperature curve of heat capacity is characterized by a maximum appeared due to normalization of the electron density of states using fluctuating exchange fields. At higher temperatures, a linear growth in heat capacity occurs due to paramagnon effects. The correlation between the model parameters and the first-principles calculation provides the electron contribution to heat capacity, which is obtained from the experimental results on phonon heat capacity. Anharmonicity of phonons is connected merely with the thermal expansion of the crystal lattice.

  4. Modeling the Nab Experiment Electronics in SPICE

    Science.gov (United States)

    Blose, Alexander; Crawford, Christopher; Sprow, Aaron; Nab Collaboration

    2017-09-01

    The goal of the Nab experiment is to measure the neutron decay coefficients a, the electron-neutrino correlation, as well as b, the Fierz interference term to precisely test the Standard Model, as well as probe for Beyond the Standard Model physics. In this experiment, protons from the beta decay of the neutron are guided through a magnetic field into a Silicon detector. Event reconstruction will be achieved via time-of-flight measurement for the proton and direct measurement of the coincident electron energy in highly segmented silicon detectors, so the amplification circuitry needs to preserve fast timing, provide good amplitude resolution, and be packaged in a high-density format. We have designed a SPICE simulation to model the full electronics chain for the Nab experiment in order to understand the contributions of each stage and optimize them for performance. Additionally, analytic solutions to each of the components have been determined where available. We will present a comparison of the output from the SPICE model, analytic solution, and empirically determined data.

  5. Electronic correlations in hole- and electron-doped Fe-based superconductors

    Science.gov (United States)

    Hardy, Frederic; Boehmer, Anna; Schweiss, Peter; Wolf, Thomas; Heid, Rolf; Eder, Robert; Fisher, Robert A.; Meingast, Christoph

    2015-03-01

    High-temperature superconductivity in the cuprates occurs at the crossover from a highly-correlated Mott insulating state to a weaker correlated Fermi liquid as a function of hole doping. The iron pnictides were initially thought to be fairly weakly correlated. However, we have recently shown using transport and thermodynamic measurements that KFe2As2 is strongly correlated. Both the Sommerfeld coefficient and the Pauli susceptibility are strongly enhanced with respect to their bare DFT values. These correlations are even further enhanced in RbFe2As2andCsFe2As2. The temperature dependence of both the susceptibility and the thermal expansion provides strong experimental evidence for the existence of a coherence-incoherence crossover; similar to what is found in heavy-fermion compounds. Whereas the correlations in the cuprates result from a large value of the Hubbard U, recent works have stressed the particular relevance of Hund's coupling in the pnictides. Our data may be interpreted in terms of a close proximity of KFe2As2 to an orbital-selective Mott transition. We now have good thermodynamic data covering both the hole and electron sides of the BaFe2As2 system and we will discuss how these correlations are modified by doping.

  6. Ligand identification using electron-density map correlations

    International Nuclear Information System (INIS)

    Terwilliger, Thomas C.; Adams, Paul D.; Moriarty, Nigel W.; Cohn, Judith D.

    2007-01-01

    An automated ligand-fitting procedure is applied to (F o − F c )exp(iϕ c ) difference density for 200 commonly found ligands from macromolecular structures in the Protein Data Bank to identify ligands from density maps. A procedure for the identification of ligands bound in crystal structures of macromolecules is described. Two characteristics of the density corresponding to a ligand are used in the identification procedure. One is the correlation of the ligand density with each of a set of test ligands after optimization of the fit of that ligand to the density. The other is the correlation of a fingerprint of the density with the fingerprint of model density for each possible ligand. The fingerprints consist of an ordered list of correlations of each the test ligands with the density. The two characteristics are scored using a Z-score approach in which the correlations are normalized to the mean and standard deviation of correlations found for a variety of mismatched ligand-density pairs, so that the Z scores are related to the probability of observing a particular value of the correlation by chance. The procedure was tested with a set of 200 of the most commonly found ligands in the Protein Data Bank, collectively representing 57% of all ligands in the Protein Data Bank. Using a combination of these two characteristics of ligand density, ranked lists of ligand identifications were made for representative (F o − F c )exp(iϕ c ) difference density from entries in the Protein Data Bank. In 48% of the 200 cases, the correct ligand was at the top of the ranked list of ligands. This approach may be useful in identification of unknown ligands in new macromolecular structures as well as in the identification of which ligands in a mixture have bound to a macromolecule

  7. Correlation effects of third-order perturbation in the extended Hubbard model

    International Nuclear Information System (INIS)

    Wei, G.Z.; Nie, H.Q.; Li, L.; Zhang, K.Y.

    1989-01-01

    Using the local approach, a third-order perturbation calculation has been performed to investigate the effects of intra-atomic electron correlation and electron and spin correlation between nearest neighbour sites in the extended Hubbard model. It was found that significant correction of the third order over the second order results and, in comparison with the results of the third-order perturbation where only the intra-atomic electron correlation is included, the influence of the electron and spin correlation between nearest neighbour sites on the correlation energy is non-negligible. 17 refs., 3 figs

  8. 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.

  9. Quantum phase transitions of strongly correlated electron systems

    International Nuclear Information System (INIS)

    Imada, Masatoshi

    1998-01-01

    Interacting electrons in solids undergo various quantum phase transitions driven by quantum fluctuations. The quantum transitions take place at zero temperature by changing a parameter to control quantum fluctuations rather than thermal fluctuations. In contrast to classical phase transitions driven by thermal fluctuations, the quantum transitions have many different features where quantum dynamics introduces a source of intrinsic fluctuations tightly connected with spatial correlations and they have been a subject of recent intensive studies as we see below. Interacting electron systems cannot be fully understood without deep analyses of the quantum phase transitions themselves, because they are widely seen and play essential roles in many phenomena. Typical and important examples of the quantum phase transitions include metal-insulator transitions, (2, 3, 4, 5, 6, 7, 8, 9) metal-superconductor transitions, superconductor-insulator transitions, magnetic transitions to antiferromagnetic or ferromagnetic phases in metals as well as in Mott insulators, and charge ordering transitions. Here, we focus on three different types of transitions

  10. Electron-plasmon model in the electron liquid theory

    Directory of Open Access Journals (Sweden)

    M.V.Vavrukh

    2005-01-01

    Full Text Available Here we propose an accurate approach to the description of the electron liquid model in the electron and plasmon terms. Our ideas in the present paper are close to the conception of the collective variables which was developed in the papers of Bohm and Pines. However we use another body of mathematics in the transition to the expanded space of variable particles and plasmons realized by the transition operator. It is evident that in the Random Phase Approximation (RPA, the model which consists of two interactive subsystems of electrons and plasmons is equivalent to the electron liquid model with Coulomb interaction.

  11. Correlative Light- and Electron Microscopy Using Quantum Dot Nanoparticles.

    Science.gov (United States)

    Killingsworth, Murray C; Bobryshev, Yuri V

    2016-08-07

    A method is described whereby quantum dot (QD) nanoparticles can be used for correlative immunocytochemical studies of human pathology tissue using widefield fluorescence light microscopy and transmission electron microscopy (TEM). To demonstrate the protocol we have immunolabeled ultrathin epoxy sections of human somatostatinoma tumor using a primary antibody to somatostatin, followed by a biotinylated secondary antibody and visualization with streptavidin conjugated 585 nm cadmium-selenium (CdSe) quantum dots (QDs). The sections are mounted on a TEM specimen grid then placed on a glass slide for observation by widefield fluorescence light microscopy. Light microscopy reveals 585 nm QD labeling as bright orange fluorescence forming a granular pattern within the tumor cell cytoplasm. At low to mid-range magnification by light microscopy the labeling pattern can be easily recognized and the level of non-specific or background labeling assessed. This is a critical step for subsequent interpretation of the immunolabeling pattern by TEM and evaluation of the morphological context. The same section is then blotted dry and viewed by TEM. QD probes are seen to be attached to amorphous material contained in individual secretory granules. Images are acquired from the same region of interest (ROI) seen by light microscopy for correlative analysis. Corresponding images from each modality may then be blended to overlay fluorescence data on TEM ultrastructure of the corresponding region.

  12. 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

  13. A partitioned correlation function interaction approach for describing electron correlation in atoms

    International Nuclear Information System (INIS)

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

    2013-01-01

    The traditional multiconfiguration Hartree–Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core–valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations 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 expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the

  14. A partitioned correlation function interaction approach for describing electron correlation in atoms

    Science.gov (United States)

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

    2013-04-01

    The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations 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 expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR

  15. Calculation of the two-electron Darwin term using explicitly correlated wave functions

    International Nuclear Information System (INIS)

    Middendorf, Nils; Höfener, Sebastian; Klopper, Wim; Helgaker, Trygve

    2012-01-01

    Graphical abstract: The two-electron Darwin term is computed analytically at the MP2-F12 level of theory using density fitted integrals. Highlights: ► Two-electron Darwin term computed analytically at the MP2-F12 level. ► Darwin two-electron integrals computed using density fitting techniques. ► Two-electron Darwin term dominated by singlet pair contributions. ► Much improved basis set convergence is achieved with F12 methods. ► Interference correction works well for the two-electron Darwin term. - Abstract: This article is concerned with the calculation of the two-electron Darwin term (D2). At the level of explicitly correlated second-order perturbation theory (MP2-F12), the D2 term is obtained as an analytic energy derivative; at the level of explicitly correlated coupled-cluster theory, it is obtained from finite differences. To avoid the calculation of four-center integrals, a density-fitting approximation is applied to the D2 two-electron integrals without loss of accuracy, even though the absolute value of the D2 term is typically about 0.1 mE h . Explicitly correlated methods provide a qualitatively correct description of the short-range region around the Coulomb hole, even for small orbital basis sets. Therefore, explicitly correlated wave functions remedy the otherwise extremely slow convergence of the D2 contribution with respect to the basis-set size, yielding more accurate results than those obtained by two-point basis-set extrapolation. Moreover, we show that the interference correction of Petersson’s complete-basis-set model chemistry can be used to compute a D2 basis-set correction at the MP2-F12 level to improve standard coupled-cluster singles-and-doubles results.

  16. Correlation between morphology, electron band structure, and resistivity of Pb atomic chains on the Si(5 5 3)-Au surface

    International Nuclear Information System (INIS)

    Jałochowski, M; Kwapiński, T; Łukasik, P; Nita, P; Kopciuszyński, M

    2016-01-01

    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. (paper)

  17. Boundary correlators in supergroup WZNW models

    Energy Technology Data Exchange (ETDEWEB)

    Creutzig, T.; Schomerus, V.

    2008-04-15

    We investigate correlation functions for maximally symmetric boundary conditions in the WZNW model on GL(11). Special attention is payed to volume filling branes. Generalizing earlier ideas for the bulk sector, we set up a Kac-Wakimotolike formalism for the boundary model. This first order formalism is then used to calculate bulk-boundary 2-point functions and the boundary 3-point functions of the model. The note ends with a few comments on correlation functions of atypical fields, point-like branes and generalizations to other supergroups. (orig.)

  18. RELAP5/MOD2 models and correlations

    International Nuclear Information System (INIS)

    Dimenna, R.A.; Larson, J.R.; Johnson, R.W.; Larson, T.K.; Miller, C.S.; Streit, J.E.; Hanson, R.G.; Kiser, D.M.

    1988-08-01

    A review of the RELAP5/MOD2 computer code has been performed to assess the basis for the models and correlations comprising the code. The review has included verification of the original data base, including thermodynamic, thermal-hydraulic, and geothermal conditions; simplifying assumptions in implementation or application; and accuracy of implementation compared to documented descriptions of each of the models. An effort has been made to provide the reader with an understanding of what is in the code and why it is there and to provide enough information that an analyst can assess the impact of the correlation or model on the ability of the code to represent the physics of a reactor transient. Where assessment of the implemented versions of the models or correlations has been accomplished and published, the assessment results have been included

  19. Studies of electron correlation in the photoionization process

    International Nuclear Information System (INIS)

    Rosenberg, R.A.

    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 CI. 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). The photoelecton spectroscopy 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 autoionization, a special form of CSCI. The detailed nature of this mechanism was explored in Ba with synchrotron radiation. It was found that the autoionizing level decays preferentially via an Auger-type mechanism. Further insight into autoionization was gained in the electron impact/ejected electron spectra of Ba (5p 6 6s 2 ) and Yb (5p 6 4f 14 6s 2 ). Autoionizing levels excited above the first (5p) -1 threshold decayed primarily in a two-step Auger process, leading to a relatively large number of doubly charged ions. For autoionizing states below the (5p) -1 limit, decay appears to go to ground and excited states of the singly charged ion. The first experimental determination of the lifetime of the XeII 5s5p 6 2 S/sub 1/2/ state yielded a value of 34.4(6) ns. Reasonable agreement with theory could only be reached by including both FISCI and relativistic effects in calculating the lifetime. 173 references, 43 figures, 10 tables

  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. Copyright © 2014 Elsevier Ltd. All rights reserved.

  1. Bose-Einstein correlation in Landau's model

    International Nuclear Information System (INIS)

    Hama, Y.; Padula, S.S.

    1986-01-01

    Bose-Einstein correlation is studied by taking an expanding fluid given by Landau's model as the source, where each space-time point is considered as an independent and chaotic emitting center with Planck's spectral distribution. As expected, the correlation depends on the relative angular positions as well as on the overall localization of the measuring system and it turns out that the average dimension of the source increases with the multiplicity N/sub ch/

  2. Spin chain model for correlated quantum channels

    Energy Technology Data Exchange (ETDEWEB)

    Rossini, Davide [International School for Advanced Studies SISSA/ISAS, via Beirut 2-4, I-34014 Trieste (Italy); Giovannetti, Vittorio; Montangero, Simone [NEST-CNR-INFM and Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa (Italy)], E-mail: monta@sns.it

    2008-11-15

    We analyze the quality of the quantum information transmission along a correlated quantum channel by studying the average fidelity between input and output states and the average output purity, giving bounds for the entropy of the channel. Noise correlations in the channel are modeled by the coupling of each channel use with an element of a one-dimensional interacting quantum spin chain. Criticality of the environment chain is seen to emerge in the changes of the fidelity and of the purity.

  3. Electronic correlation studies. III. Self-correlated field method. Application to 2S ground state and 2P excited state of three-electron atomic systems

    International Nuclear Information System (INIS)

    Lissillour, R.; Guerillot, C.R.

    1975-01-01

    The self-correlated field method is based on the insertion in the group product wave function of pair functions built upon a set of correlated ''local'' functions and of ''nonlocal'' functions. This work is an application to three-electron systems. The effects of the outer electron on the inner pair are studied. The total electronic energy and some intermediary results such as pair energies, Coulomb and exchange ''correlated'' integrals, are given. The results are always better than those given by conventional SCF computations and reach the same level of accuracy as those given by more laborious methods used in correlation studies. (auth)

  4. 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

  5. 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.

  6. Nonparametric correlation models for portfolio allocation

    DEFF Research Database (Denmark)

    Aslanidis, Nektarios; Casas, Isabel

    2013-01-01

    This article proposes time-varying nonparametric and semiparametric estimators of the conditional cross-correlation matrix in the context of portfolio allocation. Simulations results show that the nonparametric and semiparametric models are best in DGPs with substantial variability or structural ...... currencies. Results show the nonparametric model generally dominates the others when evaluating in-sample. However, the semiparametric model is best for out-of-sample analysis....

  7. Momentum distributions for two-electron systems: electron correlation and the Coulomb hole

    International Nuclear Information System (INIS)

    Banyard, K.E.; Reed, C.E.

    1978-01-01

    By evaluating the distribution function f(p 12 ), where p 12 ) in momentum space can be investigated. difference[p 1 - p 2 ] the concept of a Coulomb hole Δf(p 12 ) in momentum space can be investigated. Results are presented for the isoelectronic systems H - , He and Li + . The electron correlation within each CI wavefunction was analysed into its radial and angular components so that the structure and composition of Δf(p 12 ) could be assessed. The two-particle momentum radial density distribution and several two-particle expectation quantities are also examined. The present findings indicate, that in momentum space, the radial components of correlation produce effects characteristic of total correlation in position space whereas, by contrast, angular correlation creates an opposite effect. Thus the shape and formation of Δf(p 12 ) proves to be considerably more complex than that found for its counterpart in position space. The results also reveal a noticeable change in the relative importance of the components of correlation as the momentum increases. (author)

  8. Coulomb correlations in electron and positron impact ionization of hydrogen at intermediate and higher energies

    International Nuclear Information System (INIS)

    Jetzke, S.; Faisal, F.H.M.

    1992-01-01

    Investigating the relation between the asymptotic condition and the dynamic Coulomb correlation for single and multiple ionization we discuss a complete set of spatially separable N-electrons final-state wavefunctions, satisfying multiple ionization boundary conditions. We apply these results to electron and positron impact ionization of atomic hydrogen in the energy range 54.4 and 250 eV on the basis of a parameter-free model formulated within the scope of the multiple scattering approach. A comparison between our results and available experimental data and alternative theoretical calculations are made and discussed. (Author)

  9. Exact Time-Dependent Exchange-Correlation Potential in Electron Scattering Processes

    Science.gov (United States)

    Suzuki, Yasumitsu; Lacombe, Lionel; Watanabe, Kazuyuki; Maitra, Neepa T.

    2017-12-01

    We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are completely missed by adiabatic approximations that, consequently, significantly underestimate the scattering probability. A recently proposed nonadiabatic approximation is shown to correctly capture the approach of the electron to the target when the initial Kohn-Sham state is chosen judiciously, and it is more accurate than standard adiabatic functionals but ultimately fails to accurately capture reflection. These results may explain the underestimation of scattering probabilities in some recent studies on molecules and surfaces.

  10. Correlation between auroral kilometric radiation and inverted v electron precipitation

    International Nuclear Information System (INIS)

    Green, J.L.; Gurnfti, D.A.; Hoffmans, R.A.

    1979-01-01

    Simultaneous observations of energetic electron precipitations and auroral kilometric radiation (AKR) were obtained from the polar orbiting satellites AE-D and Hawkeye. The Hawkeye observations were restricted to periods when the satellite was in the AKR emission cone in the northern hemisphere an at radial distances > or approx. =7 R/sub E/ to avoid local propagation cutoff effects. In addition, the AE-D measurements were restricted to complete passes across the auroral oval in the evening to midnight local time sector (from 20 to 01 hours magnetic local time). This is the local time region where the most intense bursts of AKR are believed to originate. A qualitative survey of AKR and electron precipitation than with plasma sheet precipitation. Quantitatively, a good correlation is found between the AKR intensity and the peak energy of inverted V events. In addition, in the tail of the most field-aligned portion (approx.O 0 pitch angle) of the distribution functions of the inverted V events,systematic changes are indicated as the associated AKR intensity increases. When the AKR power flux is weak ( -17 W/(m 2 Hz)). From a determination of the simultaneous power in the inverted V events and the AKR bursts, the efficiency of converting the charge particle energy into EM radiation increases to a maximum of about 1% for the most intense AKR bursts. However, conversion efficiencies as low as 10 -5 % are also found. There is some evidence which suggests that the tail temperature, T in F (V) of the inverted V events, may play an important role in the efficient generation or amplification of auroral kilometric radiation

  11. Wave-Particle Interactions Involving Correlated Electron Bursts and Whistler Chorus in Earth's Radiation Belts

    Science.gov (United States)

    Echterling, N.; Schriver, D.; Roeder, J. L.; Fennell, J. F.

    2017-12-01

    During the recovery phase of substorm plasma injections, the Van Allen Probes commonly observe events of quasi-periodic energetic electron bursts correlating with simultaneously detected upper-band, whistler-mode chorus emissions. These electron bursts exhibit narrow ranges of pitch angles (75-80° and 100-105°) and energies (20-40 keV). Electron cyclotron harmonic (ECH) emissions are also commonly detected, but typically do not display correlation with the electron bursts. To examine sources of free energy and the generation of these wave emissions, an observed electron velocity distribution on January 13, 2013 is used as the starting condition for a particle in cell (PIC) simulation. Effects of temperature anisotropy (perpendicular temperature greater than parallel temperature), the presence of a loss cone and a cold electron population on the generation of whistler and ECH waves are examined to understand wave generation and nonlinear interactions with the particle population. These nonlinear interactions produce energy diffusion along with strong pitch angle scattering into the loss cone on the order of milliseconds, which is faster than a typical bounce period of seconds. To examine the quasi-periodic nature of the electron bursts, a loss-cone recycling technique is implemented to model the effects of the periodic emptying of the loss cone and electron injection on the growth of whistler and ECH waves. The results of the simulations are compared to the Van Allen Probe observations to determine electron acceleration, heating and transport in Earth's radiation belts due to wave-particle interactions.

  12. Describing a Strongly Correlated Model System with Density Functional Theory.

    Science.gov (United States)

    Kong, Jing; Proynov, Emil; Yu, Jianguo; Pachter, Ruth

    2017-07-06

    The linear chain of hydrogen atoms, a basic prototype for the transition from a metal to Mott insulator, is studied with a recent density functional theory model functional for nondynamic and strong correlation. The computed cohesive energy curve for the transition agrees well with accurate literature results. The variation of the electronic structure in this transition is characterized with a density functional descriptor that yields the atomic population of effectively localized electrons. These new methods are also applied to the study of the Peierls dimerization of the stretched even-spaced Mott insulator to a chain of H 2 molecules, a different insulator. The transitions among the two insulating states and the metallic state of the hydrogen chain system are depicted in a semiquantitative phase diagram. Overall, we demonstrate the capability of studying strongly correlated materials with a mean-field model at the fundamental level, in contrast to the general pessimistic view on such a feasibility.

  13. Effects of target plasma electron-electron collisions on correlated motion of fragmented H2+ protons

    International Nuclear Information System (INIS)

    Barriga-Carrasco, Manuel D.

    2006-01-01

    The objective of the present work is to examined the effects of plasma target electron-electron collisions on H 2 + protons traversing it. Specifically, the target is deuterium in a plasma state with temperature T e =10 eV and density n=10 23 cm -3 , and proton velocities are v p =v th , v p =2v th , and v p =3v th , where v th is the electron thermal velocity of the target plasma. Proton interactions with plasma electrons are treated by means of the dielectric formalism. The interactions among close protons through plasma electronic medium are called vicinage forces. It is checked that these forces always screen the Coulomb explosions of the two fragmented protons from the same H 2 + ion decreasing their relative distance. They also align the interproton vector along the motion direction, and increase the energy loss of the two protons at early dwell times while for longer times the energy loss tends to the value of two isolated protons. Nevertheless, vicinage forces and effects are modified by the target electron collisions. These collisions enhance the calculated self-stopping and vicinage forces over the collisionless results. Regarding proton correlated motion, when these collisions are included, the interproton vector along the motion direction overaligns at slower proton velocities (v p =v th ) and misaligns for faster ones (v p =2v th , v p =3v th ). They also contribute to a great extend to increase the energy loss of the fragmented H 2 + ion. This later effect is more significant in reducing projectile velocity

  14. Electron scattering in dense atomic and molecular gases: An empirical correlation of polarizability and electron scattering length

    International Nuclear Information System (INIS)

    Rupnik, K.; Asaf, U.; McGlynn, S.P.

    1990-01-01

    A linear correlation exists between the electron scattering length, as measured by a pressure shift method, and the polarizabilities for He, Ne, Ar, Kr, and Xe gases. The correlative algorithm has excellent predictive capability for the electron scattering lengths of mixtures of rare gases, simple molecular gases such as H 2 and N 2 and even complex molecular entities such as methane, CH 4

  15. Vlasov fluid model with electron pressure

    International Nuclear Information System (INIS)

    Gerwin, R.

    1975-11-01

    The Vlasov-ion, fluid-electron model of Freidberg for studying the linear stability of hot-ion pinch configurations is here extended to include electron pressure. Within the framework of an adiabatic electron-gas picture, it is shown that this model is still amenable to the numerical methods described by Lewis and Freidberg

  16. Correlation functions of two-matrix models

    International Nuclear Information System (INIS)

    Bonora, L.; Xiong, C.S.

    1993-11-01

    We show how to calculate correlation functions of two matrix models without any approximation technique (except for genus expansion). In particular we do not use any continuum limit technique. This allows us to find many solutions which are invisible to the latter technique. To reach our goal we make full use of the integrable hierarchies and their reductions which were shown in previous papers to naturally appear in multi-matrix models. The second ingredient we use, even though to a lesser extent, are the W-constraints. In fact an explicit solution of the relevant hierarchy, satisfying the W-constraints (string equation), underlies the explicit calculation of the correlation functions. The correlation functions we compute lend themselves to a possible interpretation in terms of topological field theories. (orig.)

  17. Imaging the square of the correlated two-electron wave function of a hydrogen molecule.

    Science.gov (United States)

    Waitz, M; Bello, R Y; Metz, D; Lower, J; Trinter, F; Schober, C; Keiling, M; Lenz, U; Pitzer, M; Mertens, K; Martins, M; Viefhaus, J; Klumpp, S; Weber, T; Schmidt, L Ph H; Williams, J B; Schöffler, M S; Serov, V V; Kheifets, A S; Argenti, L; Palacios, A; Martín, F; Jahnke, T; Dörner, R

    2017-12-22

    The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the constituents is decisive and the spatial and the momentum distribution of one electron depends on those of the other electrons and the nuclei. Such correlations have escaped direct observation by imaging techniques so far. Here, we implement an imaging scheme which visualizes correlations between electrons by coincident detection of the reaction fragments after high energy photofragmentation. With this technique, we examine the H 2 two-electron wave function in which electron-electron correlation beyond the mean-field level is prominent. We visualize the dependence of the wave function on the internuclear distance. High energy photoelectrons are shown to be a powerful tool for molecular imaging. Our study paves the way for future time resolved correlation imaging at FELs and laser based X-ray sources.

  18. New real space correlated-basis-functions approach for the electron correlations of the semiconductor inversion layer

    International Nuclear Information System (INIS)

    Feng Weiguo; Wang Hongwei; Wu Xiang

    1989-12-01

    Based on the real space Correlated-Basis-Functions theory and the collective oscillation behaviour of the electron gas with effective Coulomb interaction, the many body wave function is obtained for the quasi-two-dimensional electron system in the semiconductor inversion layer. The pair-correlation function and the correlation energy of the system have been calculated by the integro-differential method in this paper. The comparison with the other previous theoretical results is also made. The new theoretical approach and its numerical results show that the pair-correlation functions are definitely positive and satisfy the normalization condition. (author). 10 refs, 2 figs

  19. Angular Correlation between Photoelectrons and Auger Electrons from K-Shell Ionization of Neon

    International Nuclear Information System (INIS)

    Landers, A. L.; Robicheaux, F.; Bhandary, A.; Jahnke, T.; Schoeffler, M.; Titze, J.; Akoury, D.; Doerner, R.; Osipov, T.; Lee, S. Y.; Adaniya, H.; Hertlein, M.; Weber, Th.; Prior, M. H.; Belkacem, A.; Ranitovic, P.; Bocharova, I.; Cocke, C. L.

    2009-01-01

    We have used cold target recoil ion momentum spectroscopy to study the continuum correlation between the photoelectron of core-photoionized neon and the subsequent Auger electron. We observe a strong angular correlation between the two electrons. Classical trajectory Monte Carlo calculations agree quite well with the photoelectron energy distribution that is shifted due to the potential change associated with Auger decay. However, a striking discrepancy results in the distribution of the relative angle between Auger and photoelectron. The classical model predicts a shift in photoelectron flux away from the Auger emission direction, and the data strikingly reveal that the flux is lost rather than diverted, indicating that the two-step interpretation of photoionization followed by Auger emission is insufficient to fully describe the core-photoionization process.

  20. International Space Station Model Correlation Analysis

    Science.gov (United States)

    Laible, Michael R.; Fitzpatrick, Kristin; Hodge, Jennifer; Grygier, Michael

    2018-01-01

    This paper summarizes the on-orbit structural dynamic data and the related modal analysis, model validation and correlation performed for the International Space Station (ISS) configuration ISS Stage ULF7, 2015 Dedicated Thruster Firing (DTF). The objective of this analysis is to validate and correlate the analytical models used to calculate the ISS internal dynamic loads and compare the 2015 DTF with previous tests. During the ISS configurations under consideration, on-orbit dynamic measurements were collected using the three main ISS instrumentation systems; Internal Wireless Instrumentation System (IWIS), External Wireless Instrumentation System (EWIS) and the Structural Dynamic Measurement System (SDMS). The measurements were recorded during several nominal on-orbit DTF tests on August 18, 2015. Experimental modal analyses were performed on the measured data to extract modal parameters including frequency, damping, and mode shape information. Correlation and comparisons between test and analytical frequencies and mode shapes were performed to assess the accuracy of the analytical models for the configurations under consideration. These mode shapes were also compared to earlier tests. Based on the frequency comparisons, the accuracy of the mathematical models is assessed and model refinement recommendations are given. In particular, results of the first fundamental mode will be discussed, nonlinear results will be shown, and accelerometer placement will be assessed.

  1. Effect of electron correlation on the forced electric dipole transition probabilities in fsup(N) systems

    International Nuclear Information System (INIS)

    Jankowski, K.; Smentek-Mielczarek, L.

    1981-01-01

    Results of model studies of the impact of electron correlation on the forced electric dipole transition probabilities between states of the 4fsup(N) configuration are reported for the [ 3 P] 0 - [ 3 F] 4 , [ 3 H] 4 transitions in Pr 3+ : LaCl 3 and for [ 7 F] 0 - [ 5 D] 2 , [ 7 F] 1 - [ 5 D] 1 hypersensitive transitions in Eu 3+ : LaCl 3 . For the former system the correlation effects cause a modification of earlier results by 40-95 per cent, whereas for the latter the probability changes by as much as two orders of magnitude. The great changes found in the case of hypersensitive transitions suggest that electron correlation effects may belong to the most important factors determining the nature of these transitions. Several types of effective correlation operators are considered and their relative importance is discussed. The results indicate that intermediate configurations including g orbitals are very important for the description of correlation effects. (author)

  2. 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.

  3. Correlated electron dynamics and memory in time-dependent density functional theory

    International Nuclear Information System (INIS)

    Thiele, Mark

    2009-01-01

    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.)

  4. 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.)

  5. Correlation of spacecraft thermal mathematical models to reference data

    Science.gov (United States)

    Torralbo, Ignacio; Perez-Grande, Isabel; Sanz-Andres, Angel; Piqueras, Javier

    2018-03-01

    Model-to-test correlation is a frequent problem in spacecraft-thermal control design. The idea is to determine the values of the parameters of the thermal mathematical model (TMM) that allows reaching a good fit between the TMM results and test data, in order to reduce the uncertainty of the mathematical model. Quite often, this task is performed manually, mainly because a good engineering knowledge and experience is needed to reach a successful compromise, but the use of a mathematical tool could facilitate this work. The correlation process can be considered as the minimization of the error of the model results with regard to the reference data. In this paper, a simple method is presented suitable to solve the TMM-to-test correlation problem, using Jacobian matrix formulation and Moore-Penrose pseudo-inverse, generalized to include several load cases. Aside, in simple cases, this method also allows for analytical solutions to be obtained, which helps to analyze some problems that appear when the Jacobian matrix is singular. To show the implementation of the method, two problems have been considered, one more academic, and the other one the TMM of an electronic box of PHI instrument of ESA Solar Orbiter mission, to be flown in 2019. The use of singular value decomposition of the Jacobian matrix to analyze and reduce these models is also shown. The error in parameter space is used to assess the quality of the correlation results in both models.

  6. The strength of electron electron correlation in Cs3C60

    Science.gov (United States)

    Baldassarre, L.; Perucchi, A.; Mitrano, M.; Nicoletti, D.; Marini, C.; Pontiroli, D.; Mazzani, M.; Aramini, M.; Riccó, M.; Giovannetti, G.; Capone, M.; Lupi, S.

    2015-10-01

    Cs3C60 is an antiferromagnetic insulator that under pressure (P) becomes metallic and superconducting below Tc = 38 K. The superconducting dome present in the T - P phase diagram close to a magnetic state reminds what found in superconducting cuprates and pnictides, strongly suggesting that superconductivity is not of the conventional Bardeen-Cooper-Schrieffer (BCS) type We investigate the insulator to metal transition induced by pressure in Cs3C60 by means of infrared spectroscopy supplemented by Dynamical Mean-Field Theory calculations. The insulating compound is driven towards a metallic-like behaviour, while strong correlations survive in the investigated pressure range. The metallization process is accompanied by an enhancement of the Jahn-Teller effect. This shows that electronic correlations are crucial in determining the insulating behaviour at ambient pressure and the bad metallic nature for increasing pressure. On the other hand, the relevance of the Jahn-Teller coupling in the metallic state confirms that phonon coupling survives in the presence of strong correlations.

  7. Analytical local electron-electron interaction model potentials for atoms

    International Nuclear Information System (INIS)

    Neugebauer, Johannes; Reiher, Markus; Hinze, Juergen

    2002-01-01

    Analytical local potentials for modeling the electron-electron interaction in an atom reduce significantly the computational effort in electronic structure calculations. The development of such potentials has a long history, but some promising ideas have not yet been taken into account for further improvements. We determine a local electron-electron interaction potential akin to those suggested by Green et al. [Phys. Rev. 184, 1 (1969)], which are widely used in atom-ion scattering calculations, electron-capture processes, and electronic structure calculations. Generalized Yukawa-type model potentials are introduced. This leads, however, to shell-dependent local potentials, because the origin behavior of such potentials is different for different shells as has been explicated analytically [J. Neugebauer, M. Reiher, and J. Hinze, Phys. Rev. A 65, 032518 (2002)]. It is found that the parameters that characterize these local potentials can be interpolated and extrapolated reliably for different nuclear charges and different numbers of electrons. The analytical behavior of the corresponding localized Hartree-Fock potentials at the origin and at long distances is utilized in order to reduce the number of fit parameters. It turns out that the shell-dependent form of Green's potential, which we also derive, yields results of comparable accuracy using only one shell-dependent parameter

  8. Spatial and temporal correlation in dynamic, multi-electron quantum systems

    Energy Technology Data Exchange (ETDEWEB)

    Godunov, A.L.; McGuire, J.H.; Shakov, Kh.Kh. [Department of Physics, Tulane University, New Orleans, LA (United States); Ivanov, P.B.; Shipakov, V.A. [Troitsk Institute for Innovation and Fusion Research, Troitsk (Russian Federation); Merabet, H.; Bruch, R.; Hanni, J. [Department of Physics, University of Nevada Reno, Reno, NV (United States)

    2001-12-28

    Cross sections for ionization with excitation and for double excitation in helium are evaluated in a full second Born calculation. These full second Born calculations are compared to calculations in the independent electron approximation, where spatial correlation between the electrons is removed. Comparison is also made to calculations in the independent time approximation, where time correlation between the electrons is removed. The two-electron transitions considered here are caused by interactions with incident protons and electrons with velocities ranging between 2 and 10 au. Good agreement is found between our full calculations and experiment, except for the lowest velocities, where higher Born terms are expected to be significant. Spatial electron correlation, arising from internal electron-electron interactions, and time correlation, arising from time ordering of the external interactions, can both give rise to observable effects. Our method may be used for photon impact. (author)

  9. Correlation mediated superconductivity in a 'High-Tsub(c)' model

    International Nuclear Information System (INIS)

    Long, M.W.

    1987-08-01

    A simple model is presented to account for the High-Tsub(c) perovskite superconductors. The superconducting mechanism is purely electronic and comes from local Hubbard correlations. The model comprises a Hubbard model for the copper sites with a single particle oxygen band between the two copper Hubbard bands. The electrons move only between nearest neighbour atoms which are of different types. Using two very different approximation schemes, one related to 'Slave-Boson' mean field theory and the other based on an exact local Fermion transformation, the possibility of copper-oxygen or a mixture of copper-oxygen and oxygen-oxygen pairing is shown. The author believes that the most promising situation for superconductivity is with the Oxygen band over half-filled and closer in energy to the lower Hubbard band. (author)

  10. Fluctuation correlation models for receptor immobilization

    Science.gov (United States)

    Fourcade, B.

    2017-12-01

    Nanoscale dynamics with cycles of receptor diffusion and immobilization by cell-external-or-internal factors is a key process in living cell adhesion phenomena at the origin of a plethora of signal transduction pathways. Motivated by modern correlation microscopy approaches, the receptor correlation functions in physical models based on diffusion-influenced reaction is studied. Using analytical and stochastic modeling, this paper focuses on the hybrid regime where diffusion and reaction are not truly separable. The time receptor autocorrelation functions are shown to be indexed by different time scales and their asymptotic expansions are given. Stochastic simulations show that this analysis can be extended to situations with a small number of molecules. It is also demonstrated that this analysis applies when receptor immobilization is coupled to environmental noise.

  11. Prediction Model for Relativistic Electrons at Geostationary Orbit

    Science.gov (United States)

    Khazanov, George V.; Lyatsky, Wladislaw

    2008-01-01

    We developed a new prediction model for forecasting relativistic (greater than 2MeV) electrons, which provides a VERY HIGH correlation between predicted and actually measured electron fluxes at geostationary orbit. This model implies the multi-step particle acceleration and is based on numerical integrating two linked continuity equations for primarily accelerated particles and relativistic electrons. The model includes a source and losses, and used solar wind data as only input parameters. We used the coupling function which is a best-fit combination of solar wind/interplanetary magnetic field parameters, responsible for the generation of geomagnetic activity, as a source. The loss function was derived from experimental data. We tested the model for four year period 2004-2007. The correlation coefficient between predicted and actual values of the electron fluxes for whole four year period as well as for each of these years is stable and incredibly high (about 0.9). The high and stable correlation between the computed and actual electron fluxes shows that the reliable forecasting these electrons at geostationary orbit is possible.

  12. IFCI 7.0 Models and Correlations

    Energy Technology Data Exchange (ETDEWEB)

    Reed, A.W.; Schmidt, R.C.; Young, M.F.

    1999-05-01

    The Integrated Fuel-Coolant Interaction Code (IFCI) is a best-estimate computer program for analysis of phenomena related to mixing of molten nuclear reactor core material with reactor coolant (water). The stand-alone version of the code, IFCI 7.0, has been designed for analysis of small- and intermediate-scale experiments in order to gain insight into the physics (including scaling effects) of molten fuel-coolant interactions. The code's methods, models, and correlations are being assessed. This report describes the flow regime, friction factor, and heat-transfer models used in the current version of IFCI (IFCI 7.0).

  13. IFCI 7.0 Models and Correlations

    International Nuclear Information System (INIS)

    Reed, A.W.; Schmidt, R.C.; Young, M.F.

    1999-01-01

    The Integrated Fuel-Coolant Interaction Code (IFCI) is a best-estimate computer program for analysis of phenomena related to mixing of molten nuclear reactor core material with reactor coolant (water). The stand-alone version of the code, IFCI 7.0, has been designed for analysis of small- and intermediate-scale experiments in order to gain insight into the physics (including scaling effects) of molten fuel-coolant interactions. The code's methods, models, and correlations are being assessed. This report describes the flow regime, friction factor, and heat-transfer models used in the current version of IFCI (IFCI 7.0)

  14. A classical model for the electron

    International Nuclear Information System (INIS)

    Visser, M.

    1989-01-01

    The construction of classical and semi-classical models for the electron has had a long and distinguished history. Such models are useful more for what they teach us about field theory than what they teach us about the electron. In this Letter I exhibit a classical model of the electron consisting of ordinary electromagnetism coupled with a self-interacting version of Newtonian gravity. The gravitational binding energy of the system balances the electrostatic energy in such a manner that the total rest mass of the electron is finite. (orig.)

  15. Structure and electron-ion correlation of liquid germanium

    Energy Technology Data Exchange (ETDEWEB)

    Kawakita, Y. [Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan)]. E-mail: kawakita@rc.kyushu-u.ac.jp; Fujita, S. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Kohara, S. [Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto Mikazuki-cho, Hyogo 679-5198 (Japan); Ohshima, K. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Fujii, H. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Yokota, Y. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Takeda, S. [Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan)

    2005-08-15

    Structure factor of liquid germanium (Ge) has a shoulder at {theta} = 3.2 A{sup -1} in the high-momentum-transfer region of the first peak. To investigate the origin of such a non-simplicity in the structure, high energy X-ray diffraction measurements have been performed using 113.26 keV incident X-ray, at BL04B2 beamline of SPring-8. By a combination of the obtained structure factor with the reported neutron diffraction data, charge density function and electron-ion partial structure factor have been deduced. The peak position of the charge distribution is located at about 1 A, rather smaller r value than the half value of nearest neighbor distance ({approx}2.7 A), which suggests that valence electrons of liquid Ge play a role of screening electrons around a metallic ion rather than covalently bonding electrons.

  16. Electronic field emission models beyond the Fowler-Nordheim one

    Science.gov (United States)

    Lepetit, Bruno

    2017-12-01

    We propose several quantum mechanical models to describe electronic field emission from first principles. These models allow us to correlate quantitatively the electronic emission current with the electrode surface details at the atomic scale. They all rely on electronic potential energy surfaces obtained from three dimensional density functional theory calculations. They differ by the various quantum mechanical methods (exact or perturbative, time dependent or time independent), which are used to describe tunneling through the electronic potential energy barrier. Comparison of these models between them and with the standard Fowler-Nordheim one in the context of one dimensional tunneling allows us to assess the impact on the accuracy of the computed current of the approximations made in each model. Among these methods, the time dependent perturbative one provides a well-balanced trade-off between accuracy and computational cost.

  17. Towards a First-Principles Determination of Effective Coulomb Interactions in Correlated Electron Materials: Role of Intershell Interactions.

    Science.gov (United States)

    Seth, Priyanka; Hansmann, Philipp; van Roekeghem, Ambroise; Vaugier, Loig; Biermann, Silke

    2017-08-04

    The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose and benchmark a scheme for determining the effective local Coulomb interactions for charge-transfer oxides and related compounds. Intershell interactions between electrons in the correlated shell and ligand orbitals are taken into account in an effective manner, leading to a reduction of the effective local interactions on the correlated shell. Our scheme resolves inconsistencies in the determination of effective interactions as obtained by standard methods for a wide range of materials, and allows for a conceptual understanding of the relation of cluster model and dynamical mean field-based electronic structure calculations.

  18. Band electron spectrum and thermodynamic properties of the pseudospin-electron model with tunneling splitting of levels

    Directory of Open Access Journals (Sweden)

    O.Ya.Farenyuk

    2006-01-01

    Full Text Available The pseudospin-electron model with tunneling splitting of levels is considered. Generalization of dynamic mean-field method for systems with correlated hopping was applied to the investigation of the model. Electron spectra, electron concentrations, average values of pseudospins and grand canonical potential were calculated within the alloy-analogy approximation. Electron spectrum and dependencies of the electron concentrations on chemical potential were obtained. It was shown that in the alloy-analogy approximation, the model possesses the first order phase transition to ferromagnetic state with the change of chemical potential and the second order phase transition with the change of temperature.

  19. Probing new physics in the neutrinoless double beta decay using electron angular correlation

    Energy Technology Data Exchange (ETDEWEB)

    Ali, A. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Borisov, A.V.; Zhuridov, D.V. [Moscow State Univ. (Russian Federation). Faculty of Physics

    2007-06-15

    The angular correlation of the electrons emitted in the neutrinoless double beta decay (0{nu}2{beta}) is presented using a general Lorentz invariant effective Lagrangian for the leptonic and hadronic charged weak currents. We show that the coefficient K in the angular correlation d{gamma}/dcos {theta} {proportional_to}(1-K cos {theta}) is essentially independent of the nuclear matrix element models and present its numerical values for the five nuclei of interest ({sup 76}Ge, {sup 82}Se, {sup 100}Mo, {sup 130}Te, and {sup 136}Xe), assuming that the 0{nu}2{beta}-decays in these nuclei are induced solely by a light Majorana neutrino, {nu}{sub M}. This coefficient varies between K=0.82 (for the {sup 76}Ge nucleus) and K=0.88 (for the {sup 82}Se and {sup 100}Mo nuclei), calculated taking into account the effects from the nucleon recoil, the S and P-waves for the outgoing electrons and the electron mass. Deviation of K from its values derived here would indicate the presence of New Physics (NP) in addition to a light Majorana neutrino, and we work out the angular coefficients in several {nu}{sub M}+NP scenarios for the {sup 76}Ge nucleus. As an illustration of the correlations among the 0{nu}2{beta} observables (half-life T{sub 1/2}, the coefficient K, and the effective Majorana neutrino mass vertical stroke left angle m right angle vertical stroke) and the parameters of the underlying NP model, we analyze the left-right symmetric models, taking into account current phenomenological bounds on the right-handed W{sub R}-boson mass and the left-right mixing parameter {zeta}. (orig.)

  20. Importance of dispersion and electron correlation in ab initio protein folding.

    Science.gov (United States)

    He, Xiao; Fusti-Molnar, Laszlo; Cui, Guanglei; Merz, Kenneth M

    2009-04-16

    Dispersion is well-known to be important in biological systems, but the effect of electron correlation in such systems remains unclear. In order to assess the relationship between the structure of a protein and its electron correlation energy, we employed both full system Hartree-Fock (HF) and second-order Møller-Plesset perturbation (MP2) calculations in conjunction with the Polarizable Continuum Model (PCM) on the native structures of two proteins and their corresponding computer-generated decoy sets. Because of the expense of the MP2 calculation, we have utilized the fragment molecular orbital method (FMO) in this study. We show that the sum of the Hartree-Fock (HF) energy and force field (LJ6)-derived dispersion energy (HF + LJ6) is well correlated with the energies obtained using second-order Møller-Plesset perturbation (MP2) theory. In one of the two examples studied, the correlation energy as well as the empirical dispersive energy term was able to discriminate between native and decoy structures. On the other hand, for the second protein we studied, neither the correlation energy nor dispersion energy showed discrimination capabilities; however, the ab initio MP2 energy and the HF+LJ6 both ranked the native structure correctly. Furthermore, when we randomly scrambled the Lennard-Jones parameters, the correlation between the MP2 energy and the sum of the HF energy and dispersive energy (HF+LJ6) significantly drops, which indicates that the choice of Lennard-Jones parameters is important.

  1. Compression-Driven Enhancement of Electronic Correlations in Simple Alkali Metals

    Science.gov (United States)

    Fabbris, Gilberto; Lim, Jinhyuk; Veiga, Larissa; Haskel, Daniel; Schilling, James

    2015-03-01

    Alkali metals are the best realization of the nearly free electron model. This scenario appears to change dramatically as the alkalis are subjected to extreme pressure, leading to unexpected properties such as the departure from metallic behavior in Li and Na, and the occurrence of remarkable low-symmetry crystal structures in all alkalis. Although the mechanism behind these phase transitions is currently under debate, these are believed to be electronically driven. In this study the high-pressure electronic and structural ground state of Rb and Cs was investigated through low temperature XANES and XRD measurements combined with ab initio calculations. The results indicate that the pressure-induced localization of the conduction band triggers a Peierls-like mechanism, inducing the low symmetry phases. This localization process is evident by the pressure-driven increase in the number of d electrons, which takes place through strong spd hybridization. These experimental results indicate that compression turns the heavy alkali metals into strongly correlated electron systems. Work at Argonne was supported by DOE No. DE-AC02-06CH11357. Research at Washington University was supported by NSF DMR-1104742 and CDAC/DOE/NNSA DE-FC52-08NA28554.

  2. Correlation researches of the outgoing directions 'shake-off' electron and positron at β+ - decay

    International Nuclear Information System (INIS)

    Mitrokhovich, N.F.; Kupryashkin, V.T.; Sidorenko, L.P.

    2012-01-01

    The correlation properties electron 'shake-off' at β + -decay is studied. The measurements were fulfilled in compare with such properties 'shake-off' electron at β - -decay for explanation mechanism, accountable for correlation motion 'shake-off' electron and main particle (electron at β'--decay and positron at β + -decay). 152 Eu decay was used for it. The measurements were performed on the installation of coincidences of γ-quanta with electrons and low energy electrons, including of e 0 -electrons of the secondary electron emission (γγee 0 -coincidences). The registration of electrons 'shake-off' implemented on e 0 -electrons, created by them. On obtained data, the space correlation of electron 'shake-off' with positron at β + -decay in direction forward is much less that those correlating s hake-off - electron at β - -decay. 'Shake-off'-electrons at β + -decay are predominantly moving in large solid angles relate positron. The mechanism, accountable for it, is proposed

  3. Modeling CMB lensing cross correlations with CLEFT

    Energy Technology Data Exchange (ETDEWEB)

    Modi, Chirag; White, Martin [Department of Physics, University of California, Berkeley, CA 94720 (United States); Vlah, Zvonimir, E-mail: modichirag@berkeley.edu, E-mail: mwhite@berkeley.edu, E-mail: zvlah@stanford.edu [Stanford Institute for Theoretical Physics and Department of Physics, Stanford University, Stanford, CA 94306 (United States)

    2017-08-01

    A new generation of surveys will soon map large fractions of sky to ever greater depths and their science goals can be enhanced by exploiting cross correlations between them. In this paper we study cross correlations between the lensing of the CMB and biased tracers of large-scale structure at high z . We motivate the need for more sophisticated bias models for modeling increasingly biased tracers at these redshifts and propose the use of perturbation theories, specifically Convolution Lagrangian Effective Field Theory (CLEFT). Since such signals reside at large scales and redshifts, they can be well described by perturbative approaches. We compare our model with the current approach of using scale independent bias coupled with fitting functions for non-linear matter power spectra, showing that the latter will not be sufficient for upcoming surveys. We illustrate our ideas by estimating σ{sub 8} from the auto- and cross-spectra of mock surveys, finding that CLEFT returns accurate and unbiased results at high z . We discuss uncertainties due to the redshift distribution of the tracers, and several avenues for future development.

  4. 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

  5. Mixed boson-fermion description of correlated electrons: Fluctuation corrections in the symmetric treatment

    International Nuclear Information System (INIS)

    Vicente Alvarez, J.J.; Balseiro, C.A.; Ceccatto, H.A.

    1995-07-01

    We consider the introduction of fluctuation corrections to saddle- point results in the symmetric treatment of a mixed pseudofermion-boson representation of correlated electrons. In our calculations we avoid the complications of working in the discrete imaginary-time formulation of the functional integral, a procedure recently advocated in the literature as mandatory for this problem. For a simple two-site model our approach leads to approximate results in remarkable agreement with the exact ones, and without the spurious nonanalyticities of other similar treatments. (author). 14 refs, 2 figs

  6. 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.

  7. Correlation Functions in Holographic Minimal Models

    CERN Document Server

    Papadodimas, Kyriakos

    2012-01-01

    We compute exact three and four point functions in the W_N minimal models that were recently conjectured to be dual to a higher spin theory in AdS_3. The boundary theory has a large number of light operators that are not only invisible in the bulk but grow exponentially with N even at small conformal dimensions. Nevertheless, we provide evidence that this theory can be understood in a 1/N expansion since our correlators look like free-field correlators corrected by a power series in 1/N . However, on examining these corrections we find that the four point function of the two bulk scalar fields is corrected at leading order in 1/N through the contribution of one of the additional light operators in an OPE channel. This suggests that, to correctly reproduce even tree-level correlators on the boundary, the bulk theory needs to be modified by the inclusion of additional fields. As a technical by-product of our analysis, we describe two separate methods -- including a Coulomb gas type free-field formalism -- that ...

  8. 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...

  9. Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

    Science.gov (United States)

    Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.

    2017-11-01

    Diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3 d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et al. [Science 355, 371 (2017), 10.1126/science.aag0410] in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VO2, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development. With our reference data, the accuracy of both the energy and the electron density can be monitored simultaneously, which is useful for functional development. So far, this kind of detailed high accuracy reference data for correlated materials has been absent from the literature.

  10. Complementary views on electron spectra: From fluctuation diagnostics to real-space correlations

    Science.gov (United States)

    Gunnarsson, O.; Merino, J.; Schäfer, T.; Sangiovanni, G.; Rohringer, G.; Toschi, A.

    2018-03-01

    We study the relation between the microscopic properties of a many-body system and the electron spectra, experimentally accessible by photoemission. In a recent paper [O. Gunnarsson et al., Phys. Rev. Lett. 114, 236402 (2015), 10.1103/PhysRevLett.114.236402], we introduced the "fluctuation diagnostics" approach to extract the dominant wave-vector-dependent bosonic fluctuations from the electronic self-energy. Here, we first reformulate the theory in terms of fermionic modes to render its connection with resonance valence bond (RVB) fluctuations more transparent. Second, by using a large-U expansion, where U is the Coulomb interaction, we relate the fluctuations to real-space correlations. Therefore, it becomes possible to study how electron spectra are related to charge, spin, superconductivity, and RVB-like real-space correlations, broadening the analysis of an earlier work [J. Merino and O. Gunnarsson, Phys. Rev. B 89, 245130 (2014), 10.1103/PhysRevB.89.245130]. This formalism is applied to the pseudogap physics of the two-dimensional Hubbard model, studied in the dynamical cluster approximation. We perform calculations for embedded clusters with up to 32 sites, having three inequivalent K points at the Fermi surface. We find that as U is increased, correlation functions gradually attain values consistent with an RVB state. This first happens for correlation functions involving the antinodal point and gradually spreads to the nodal point along the Fermi surface. Simultaneously, a pseudogap opens up along the Fermi surface. We relate this to a crossover from a Kondo-type state to an RVB-like localized cluster state and to the presence of RVB and spin fluctuations. These changes are caused by a strong momentum dependence in the cluster bath couplings along the Fermi surface. We also show, from a more algorithmic perspective, how the time-consuming calculations in fluctuation diagnostics can be drastically simplified.

  11. Subgap Two-Photon States in Polycyclic Aromatic Hydrocarbons: Evidence for Strong Electron Correlations

    OpenAIRE

    Aryanpour, K.; Roberts, A.; Sandhu, A.; Rathore, R.; Shukla, A.; Mazumdar, S.

    2013-01-01

    Strong electron correlation effects in the photophysics of quasi-one-dimensional $\\pi$-conjugated organic systems such as polyenes, polyacetylenes, polydiacetylenes, etc., have been extensively studied. Far less is known on correlation effects in two-dimensional $\\pi$-conjugated systems. Here we present theoretical and experimental evidence for moderate repulsive electron-electron interactions in a number of finite polycyclic aromatic hydrocarbon molecules with $D_{6h}$ symmetry. We show that...

  12. Structure and electron-ion correlation in liquid Mg

    Energy Technology Data Exchange (ETDEWEB)

    Tahara, Shuta [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810-8560 (Japan); Fujii, Hiroyuki [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810-8560 (Japan); Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Yokota, Yukinobu [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810-8560 (Japan); Kawakita, Yukinobu [Department of Physics, Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810-8560 (Japan); Kohara, Shinji [Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Takeda, Shin' ichi [Department of Physics, Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810-8560 (Japan)]. E-mail: takeda@rc.kyushu-u.ac.jp

    2006-11-15

    For liquid Mg at 700 deg. C, structure factors were obtained from both neutron and X-ray diffraction measurements. The bond angle and coordination number distributions were derived from the reverse Monte Carlo analysis. By a combination of both structure factors, charge density function and electron-ion partial structure factor were deduced.

  13. Electron-correlation based externally predictive QSARs for mutagenicity of nitrated-PAHs in Salmonella typhimurium TA100.

    Science.gov (United States)

    Reenu; Vikas

    2014-03-01

    In quantitative modeling, there are two major aspects that decide reliability and real external predictivity of a structure-activity relationship (SAR) based on quantum chemical descriptors. First, the information encoded in employed molecular descriptors, computed through a quantum-mechanical method, should be precisely estimated. The accuracy of the quantum-mechanical method, however, is dependent upon the amount of electron-correlation it incorporates. Second, the real external predictivity of a developed quantitative SAR (QSAR) should be validated employing an external prediction set. In this work, to analyze the role of electron-correlation, QSAR models are developed for a set of 51 ubiquitous pollutants, namely, nitrated monocyclic and polycyclic aromatic hydrocarbons (nitrated-AHs and PAHs) having mutagenic activity in TA100 strain of Salmonella typhimurium. The quality of the models, through state-of-the-art external validation procedures employing an external prediction set, is compared to the best models known in the literature for mutagenicity. The molecular descriptors whose electron-correlation contribution is analyzed include total energy, energy of HOMO and LUMO, and commonly employed electron-density based descriptors such as chemical hardness, chemical softness, absolute electronegativity and electrophilicity index. The electron-correlation based QSARs are also compared with those developed using quantum-mechanical descriptors computed with advanced semi-empirical (SE) methods such as PM6, PM7, RM1, and ab initio methods, namely, the Hartree-Fock (HF) and the density functional theory (DFT). The models, developed using electron-correlation contribution of the quantum-mechanical descriptors, are found to be not only reliable but also satisfactorily predictive when compared to the existing robust models. The robustness of the models based on descriptors computed through advanced SE methods, is also observed to be comparable to those developed with

  14. Correlation and Entanglement in Elliptically Deformed Two-Electron Quantum Dots

    International Nuclear Information System (INIS)

    Okopinska, A.; Koscik, P.

    2011-01-01

    We study quantum correlation in a two-dimensional system of two Coulombically interacting electrons trapped in an anisotropic harmonic potential in dependence on the interaction strength. The linear entropy and von Neumann entropy that measure the entanglement between the electrons are compared with the correlation energy and the statistical correlation coefficient. We observe that the entanglement properties are dramatically influenced by the anisotropy of the confining potential. We observe that the energetic and statistical correlations get stronger, whereas the entropic measures show weakening of the correlations with anisotropy. (author)

  15. Spiral magnetic order, non-uniform states and electron correlations in the conducting transition metal systems

    Science.gov (United States)

    Igoshev, P. A.; Timirgazin, M. A.; Arzhnikov, A. K.; Antipin, T. V.; Irkhin, V. Yu.

    2017-10-01

    The ground-state magnetic phase diagram is calculated within the Hubbard and s-d exchange (Kondo) models for square and simple cubic lattices vs. band filling and interaction parameter. The difference of the results owing to the presence of localized moments in the latter model is discussed. We employ a generalized Hartree-Fock approximation (HFA) to treat commensurate ferromagnetic (FM), antiferromagnetic (AFM), and incommensurate (spiral) magnetic phases. The electron correlations are taken into account within the Hubbard model by using the Kotliar-Ruckenstein slave boson approximation (SBA). The main advantage of this approach is a correct qualitative description of the paramagnetic phase: its energy becomes considerably lower as compared with HFA, and the gain in the energy of magnetic phases is substantially reduced.

  16. Holstein-Primakoff representation and supercoherent states for strongly correlated electron systems

    International Nuclear Information System (INIS)

    Azakov, S.

    1999-09-01

    First we show that the algebra of operators entering the Hamiltonian of the t-J model describing the strongly correlated electron system is graded spl(2.1) algebra. Then after a brief discussion of its atypical representations we construct the Holstein-Primakoff nonlinear realization of these operators which allows to carry out the systematic semiclassical approximation, similarly to the spin-wave theory of localized magnetism. The fact that the t-J model describes the itinerant magnetism is reflected in the presence of the spinless fermions. For the supersymmetric spl(2.1) algebra the supercoherent states are proposed and the partition function of the t-J model is represented as a path integral with the help of these states. (author)

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

    International Nuclear Information System (INIS)

    Lopez-Aguilar, F.; Costa-Quintana, J.; Puig-Puig, L.

    1993-01-01

    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

  18. Numerical Simulation of the Heston Model under Stochastic Correlation

    Directory of Open Access Journals (Sweden)

    Long Teng

    2017-12-01

    Full Text Available Stochastic correlation models have become increasingly important in financial markets. In order to be able to price vanilla options in stochastic volatility and correlation models, in this work, we study the extension of the Heston model by imposing stochastic correlations driven by a stochastic differential equation. We discuss the efficient algorithms for the extended Heston model by incorporating stochastic correlations. Our numerical experiments show that the proposed algorithms can efficiently provide highly accurate results for the extended Heston by including stochastic correlations. By investigating the effect of stochastic correlations on the implied volatility, we find that the performance of the Heston model can be proved by including stochastic correlations.

  19. Quantum-Dynamical Theory of Electron Exchange Correlation

    Directory of Open Access Journals (Sweden)

    Burke Ritchie

    2013-01-01

    aggregate, is elucidated. The relationship depends on the use of spin-dependent quantum trajectories (SDQT to evaluate Coulomb’s law between any two electrons as an instantaneous interaction in space and time rather than as a quantum-mean interaction in the form of screening and exchange potentials. Hence FDS depends in an ab initio sense on the inference of SDQT from Dirac’s equation, which provides for relativistic Lorentz invariance and a permanent magnetic moment (or spin in the electron’s equation of motion. Schroedinger’s time-dependent equation can be used to evaluate the SDQT in the nonrelativistic regime of electron velocity. Remarkably FDS is a relativistic property of an ensemble of electron, even though it is of order c0 in the nonrelativistic limit, in agreement with experimental observation. Finally it is shown that covalent versus separated-atoms limits can be characterized by the SDQT. As an example of the use of SDQT in a canonical structure problem, the energies of the 1Σg and 3Σu states of H2 are calculated and compared with the accurate variational energies of Kolos and Wolniewitz.

  20. Importance of conduction electron correlation in a Kondo lattice, Ce₂CoSi₃.

    Science.gov (United States)

    Patil, Swapnil; Pandey, Sudhir K; Medicherla, V R R; Singh, R S; Bindu, R; Sampathkumaran, E V; Maiti, Kalobaran

    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, Ce₂CoSi₃, 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.

  1. Correlation effects in two-dimensional electron systems realized in quantum well structures and on the surface of liquid helium

    International Nuclear Information System (INIS)

    Vilk, Y.M.

    1992-01-01

    This thesis is concerned with theoretical studies of various manybody correlation effects in two-dimensional electron systems, with application to electrons in quantum well structures (QW) and electrons on the surface of liquid helium. The author investigates the influence of correlation effects on escape rates of electrons from the 2D electron liquid and crystal on the helium surface. Within the framework of a harmonic lattice model the effective potential for the escaping electron as a function of the electron density and the external pressing or pulling electric field is found. This approach takes into account the deformation effects in the electron system. It is shown that under realistic experimental conditions the correlation correction can completely dominate the physics of the escaping electrons. The calculated concentration dependence of the escape rate of surface electrons is in excellent agreement with experiments in both thermal-activated and tunneling regimes. The thesis describes studies of the optical luminescence spectra of two types of magnetoplasma realized in QW: a charged electron plasma and a neutral electron-hole plasma, in the context of a mean field approximation. It is shown that strong enhancements in oscillator strengths are associated with excitons between different Landau levels. The strongest effect is found near the chemical potential and is analogous to the x-ray singularities well known in metals. The theory also predicts the existence of plateaus in the concentration dependence of transition energies in the sufficiently strong magnetic field. These plateaus are associated with the change in the filling factor: at the strongest field, while the filling of the level is varied, the transition energy between Landau levels i e - i h (i e = i h = i) remains constant. With decreasing magnetic fields, the plateau disappears and the transition energy increases with the filling of the Landau level

  2. Status of Galileo interim radiation electron model

    Science.gov (United States)

    Garrett, H. B.; Jun, I.; Ratliff, J. M.; Evans, R. W.; Clough, G. A.; McEntire, R. W.

    2003-01-01

    Measurements of the high energy, omni-directional electron environment by the Galileo spacecraft Energetic Particle Detector (EDP) were used to develop a new model of Jupiter's trapped electron radiation in the jovian equatorial plane for the range 8 to 16 Jupiter radii.

  3. An Electronic Publishing Model for Academic Publishers.

    Science.gov (United States)

    Gold, Jon D.

    1994-01-01

    Describes an electronic publishing model based on Standard Generalized Markup Language (SGML) and considers its use by an academic publisher. Highlights include how SGML is used to produce an electronic book, hypertext, methods of delivery, intellectual property rights, and future possibilities. Sample documents are included. (two references) (LRW)

  4. Electron correlation within the relativistic no-pair approximation

    DEFF Research Database (Denmark)

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

    2016-01-01

    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....... The well-known 1/Z- expansion in nonrelativistic atomic theory follows from coordinate scaling. We point out that coordinate scaling for consistency should be accompanied by velocity scaling. In the nonrelativistic domain this comes about automatically, whereas in the relativistic domain an explicit...... scaling of the speed of light is required. This in turn explains why the relativistic correlation energy to the lowest order is not independent of nuclear charge, in contrast to nonrelativistic theory....

  5. [Realistic theories of heavy electron and other strongly correlated materials

    International Nuclear Information System (INIS)

    1993-01-01

    Research on the following topics is summarized: non-perturbative treatments of multi-channel Kondo models, non-perturbative treatments of multi-band models for the quadrupolar fluctuation model of the cuprates, extension of the two-channel Kondo model to other materials and treatment of the infinite-dimensional Hubbard model within the Non-crossing approximation. Data on the specific heat of Y 0.8 U 0.2 Pd 3 and the c-axis susceptibility and specific heat of U in ThRu 2 Si are shown. 5 figs., 84 refs

  6. Statistical electron correlation coefficients for the five lowest states of the heliumlike ions

    International Nuclear Information System (INIS)

    Thakkar, A.J.; Smith, V.H. Jr.

    1981-01-01

    Statistical correlation coefficients were introduced by Kutzelnigg, Del Re, and Berthier to provide overall measures of the difference between the electron pair density and the product of one-electron densities in atoms and molecules. Some properties of these coefficients are discussed, and it is shown that an angular correlation coefficient is experimentally accessible. Radial and angular correlation coefficients are computed from highly accurate wave functions for the 1 1 S, 2 3 S, 2 1 S, 2 3 P, and 2 1 P states of the heliumlike ions from He through Mg 10+ . It is found that positive angular correlation coefficients occur in the 2 1 P state of the two-electron positive ions but not in neutral helium. Moreover, the angular correlation coefficients for the 2 1 S and 2 3 S states of the positively charged two-electron ions show that a previously proposed reformulation of Hund's rule is incorrect

  7. 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.

  8. Modeling microwave/electron-cloud interaction

    International Nuclear Information System (INIS)

    Mattes, M; Sorolla, E; Zimmermann, F

    2013-01-01

    Starting from the separate codes BI-RME and ECLOUD or PyECLOUD, we are developing a novel joint simulation tool, which models the combined effect of a charged particle beam and of microwaves on an electron cloud. Possible applications include the degradation of microwave transmission in telecommunication satellites by electron clouds; the microwave-transmission techniques being used in particle accelerators for the purpose of electroncloud diagnostics; the microwave emission by the electron cloud itself in the presence of a magnetic field; and the possible suppression of electron-cloud formation in an accelerator by injecting microwaves of suitable amplitude and frequency. A few early simulation results are presented. (author)

  9. Electron scattering in the interacting boson model

    NARCIS (Netherlands)

    Dieperink, AEL; Iachello, F; Rinat, A; Creswell, C

    1978-01-01

    It is suggested that the interacting boson model be used in the analysis of electron scattering data. Qualitative features of the expected behavior of the inelastic excitation of some 2 ÷ states inthe transitional Sm-Nd region are discussed

  10. Electronic structure of disordered binary alloys with short range correlation in Bethe lattice

    International Nuclear Information System (INIS)

    Moreno, I.F.

    1987-01-01

    The determination of the electronic structure of a disordered material along the tight-binding model when applied to a Bethe lattice. The diagonal as well as off-diagonal disorder, are considered. The coordination number on the Bethe is fixed lattice to four (Z=4) that occurs in most compound semiconductors. The main proposal was to study the conditions under which a relatively simple model of a disordered material, i.e, a binary alloy, could account for the basic properties of transport or more specifically for the electronic states in such systems. By using a parametrization of the pair probability the behaviour of the electronic density of states (DOS) for different values of the short range order parameter, σ, which makes possible to treat the segregated, random and alternating cases, was analysed. In solving the problem via the Green function technique in the Wannier representation a linear chain of atoms was considered and using the solution of such a 1-D system the problem of the Bethe lattice which is constructed using such renormalized chains as elements, was solved. The results indicate that the obtained DOS are strongly dependent on the correlation assumed for the occupancy in the lattice. (author) [pt

  11. e - 2e Collisions near ionization threshold - electron correlations

    International Nuclear Information System (INIS)

    Mazeau, J.; Huetz, A.; Selles, P.

    1986-01-01

    The results presented in this report constitute the first direct experimental proof that a few (LSΠ) states definitely contribute to the near threshold ionization cross section. The Wannier Peterkop Rau theory is an useful tool to their understanding and a more precise determination of the angular correlation width is still needed. It has been shown that the values of the a LSΠ coefficients can be extracted from the observations. These are physically interesting quantities as they are directly related to the probability of forming Wannier ridge riding states above the double escape threshold, and considerable theoretical effort is presently in progress to investigate such states. (Auth.)

  12. Development of Colle-Salvetti type electron-nucleus correlation functional for MC-DFT

    Energy Technology Data Exchange (ETDEWEB)

    Udagawa, Taro [Department of Chemistry and Biomolecuar Science, Faculty of Engineering, Gifu University, Yanagido 1-1, Gifu 501-1193 (Japan); Tsuneda, Takao [Fuel Cell Nanomaterials Center, University of Yamanashi, Miyamae-cho 6-43, Kofu 400-0021 (Japan); Tachikawa, Masanori [Quqnatum Chemistry Division, Graduate School of Science, Yokohama City University, Seto 22-2, Kanazawa, Yokohama 236-0027 (Japan)

    2015-12-31

    A Colle-Salvetti type electron-nucleus correlation functional for multicomponent density-functional theory is proposed. We demonstrate that our correlation functional quantitatively reproduces the quantum nuclear effects of protons; the mean absolute deviation value is 2.8 millihartrees for the optimized structure of hydrogen-containing molecules. We also show other practical calculations with our new electron-deuteron and electron-triton correlation functionals. Since this functional is derived without any unphysical assumption, the strategy taken in this development will be a promising recipe to make new functionals for the potentials of other particles’ interactions.

  13. Dynamical effects of electron-hole correlation and giant quantum attenuation of ultrasound in semimetals

    International Nuclear Information System (INIS)

    Kuramoto, Y.

    1982-01-01

    The giant quantum attenuation of ultrasound in bismuth and other semimetals is noticeably enhanced when certain pair of Landau subbands of electrons and holes participate simultaneously in an attenuation peak. A theoretical analysis is presented which emphasizes importance of dynamical effects of the electron-hole correlation. In the temperature range between 1K and 4K covered by most experiments, the correlation effect is found to be weak on the real part of the relevant response function which gives change in sound velocity. This implies that equilibrium properties of the system are not much influenced by the correlation effect. Nonetheless, the electron-hole correlation is shown to have a drastic consequence on the imaginary part of the response function probed by the ultrasonic attenuation. Proposal for experiment is advanced to discriminate relative importance of this exciton-like correlation from that of repulsive correlation between carriers with the same charge. (orig.)

  14. Beyond the Random Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

    OpenAIRE

    Ren, Xinguo; Rinke, Patrick; Tkatchenko, Alexandre; Scheffler, Matthias

    2010-01-01

    The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice-evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals-leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior ca...

  15. Multiphonon contribution to the polaron formation in cuprates with strong electron correlations and strong electron-phonon interaction

    Science.gov (United States)

    Ovchinnikov, Sergey G.; Makarov, Ilya A.; Kozlov, Peter A.

    2017-03-01

    In this work dependences of the electron band structure and spectral function in the HTSC cuprates on magnitude of electron-phonon interaction (EPI) and temperature are investigated. We use three-band p-d model with diagonal and offdiagonal EPI with breathing and buckling phonon mode in the frameworks of polaronic version of the generalized tight binding (GTB) method. The polaronic quasiparticle excitation in the system with EPI within this approach is formed by a hybridization of the local multiphonon Franck-Condon excitations with lower and upper Hubbard bands. Increasing EPI leads to transfer of spectral weight to high-energy multiphonon excitations and broadening of the spectral function. Temperature effects are taken into account by occupation numbers of local excited polaronic states and variations in the magnitude of spin-spin correlation functions. Increasing the temperature results in band structure reconstruction, spectral weight redistribution, broadening of the spectral function peak at the top of the valence band and the decreasing of the peak intensity. The effect of EPI with two phonon modes on the polaron spectral function is discussed.

  16. Current correlations for the transport of interacting electrons through parallel quantum dots in a photon cavity

    Science.gov (United States)

    Gudmundsson, Vidar; Abdullah, Nzar Rauf; Sitek, Anna; Goan, Hsi-Sheng; Tang, Chi-Shung; Manolescu, Andrei

    2018-06-01

    We calculate the current correlations for the steady-state electron transport through multi-level parallel quantum dots embedded in a short quantum wire, that is placed in a non-perfect photon cavity. We account for the electron-electron Coulomb interaction, and the para- and diamagnetic electron-photon interactions with a stepwise scheme of configuration interactions and truncation of the many-body Fock spaces. In the spectral density of the temporal current-current correlations we identify all the transitions, radiative and non-radiative, active in the system in order to maintain the steady state. We observe strong signs of two types of Rabi oscillations.

  17. Quantum discord and classical correlation signatures of mobility edges in one-dimensional aperiodic single-electron systems

    International Nuclear Information System (INIS)

    Gong, Longyan; Zhu, Hao; Zhao, Shengmei; Cheng, Weiwen; Sheng, Yubo

    2012-01-01

    We investigate numerically the quantum discord and the classical correlation in a one-dimensional slowly varying potential model and a one-dimensional Soukoulis–Economou ones, respectively. There are well-defined mobility edges in the slowly varying potential model, while there are discrepancies on mobility edges in the Soukoulis–Economou ones. In the slowly varying potential model, we find that extended and localized states can be distinguished by both the quantum discord and the classical correlation. There are sharp transitions in the quantum discord and the classical correlation at mobility edges. Based on these, we study “mobility edges” in the Soukoulis–Economou model using the quantum discord and the classical correlation, which gives another perspectives for these “mobility edges”. All these provide us good quantities, i.e., the quantum discord and the classical correlation, to reflect mobility edges in these one-dimensional aperiodic single-electron systems. Moreover, our studies propose a consistent interpretation of the discrepancies between previous numerical results about the Soukoulis–Economou model. -- Highlights: ► Quantum discord and classical correlation can signal mobility edges in two models. ► An interpretation for mobility edges in the Soukoulis–Economou model is proposed. ► Quantum discord and classical correlation can reflect well localization properties.

  18. Kinetic electron model for plasma thruster plumes

    Science.gov (United States)

    Merino, Mario; Mauriño, Javier; Ahedo, Eduardo

    2018-03-01

    A paraxial model of an unmagnetized, collisionless plasma plume expanding into vacuum is presented. Electrons are treated kinetically, relying on the adiabatic invariance of their radial action integral for the integration of Vlasov's equation, whereas ions are treated as a cold species. The quasi-2D plasma density, self-consistent electric potential, and electron pressure, temperature, and heat fluxes are analyzed. In particular, the model yields the collisionless cooling of electrons, which differs from the Boltzmann relation and the simple polytropic laws usually employed in fluid and hybrid PIC/fluid plume codes.

  19. 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...... contains antiferromagnetically coupled Cu2+ S = 1=2 ions forming truncated 24-spin cube clusters of linked triangles. The clusters in boleite afford a situation intermediate between molecular and bulk magnetism, accessible to both experiment and numerical theory, in which a spin liquid can be studied...... the impact of the time structure (pulse length and repetition frequency) choice for ESS are appended. McStas simulations of a low resolution cold powder diffractometer and high resolution thermal powder diffractometer with wavelength frame multiplication have been carried out for 20 different settings...

  20. Density functional application to strongly correlated electron systems

    International Nuclear Information System (INIS)

    Eschrig, H.; Koepernik, K.; Chaplygin, I.

    2003-01-01

    The local spin density approximation plus onsite Coulomb repulsion approach (LSDA+U) to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA+U into a non-orthogonal basis solver for the Kohn-Sham equations are given, and implementation into the full-potential local-orbital solver (Phys. Rev. B 59 (1999) 1743) is made. Results of application to several planar cuprate structures are reported in detail and conclusions on the interpretation of the physics of the electronic structure of the cuprates are drawn

  1. A theoretical model on surface electronic behavior: Strain effect

    International Nuclear Information System (INIS)

    Qin, W.G.; Shaw, D.

    2009-01-01

    Deformation from mechanical loading can affect surface electronic behavior. Surface deformation and electronic behavior can be quantitatively expressed using strain and work function, respectively, and their experimental relationship can be readily determined using the Kelvin probing technique. However, the theoretical correlation between work function and strain has been unclear. This study reports our theoretical exploration, for the first time, of the effect of strain on work function. We propose a simple electrostatic action model by considering the effect of a dislocation on work function of a one-dimensional lattice and further extend this model to the complex conditions for the effect of dislocation density. Based on this model, we established successfully a theoretical correlation between work function and strain.

  2. Variationally stable treatment of two- and three-photon detachment of H- including electron-correlation effects

    International Nuclear Information System (INIS)

    Liu, C.; Gao, B.; Starace, A.F.

    1992-01-01

    A variationally stable, adiabatic hyperspherical treatment of two- and three-photon detachment of H - is presented. Results are compared with analytic predictions of a zero-range potential model of H - . Detailed comparisions are made also with other theoretical results which include the effects of electron correlations. We predict analytically (and demonstrate numerically) an extreme sensitivity of the theoretical predictions to any errors in the value of the electron affinity employed. In an Appendix we show that the low-intensity limit of the Keldysh treatment [Sov. Phys. JETP 20, 1307 (1965)] of detachment of an electron bound in a zero-range potential agrees with the results of a perturbative treatment

  3. Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials

    Directory of Open Access Journals (Sweden)

    Fredrik Nilsson

    2018-03-01

    Full Text Available Substantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theoretical development in combining ab initio approaches and many-body methods is particularly promising. A crucial role is also played by a systematic method for deriving a low-energy model, which bridges the gap between real and model systems. In this article, an overview is given tracing the development from the LDA+U to the latest progress in combining the G W method and (extended dynamical mean-field theory ( G W +EDMFT. The emphasis is on conceptual and theoretical aspects rather than technical ones.

  4. Effects of correlation in transition radiation of super-short electron bunches

    Science.gov (United States)

    Danilova, D. K.; Tishchenko, A. A.; Strikhanov, M. N.

    2017-07-01

    The effect of correlations between electrons in transition radiation is investigated. The correlation function is obtained with help of the approach similar to the Debye-Hückel theory. The corrections due to correlations are estimated to be near 2-3% for the parameters of future projects SINBAD and FLUTE for bunches with extremely small lengths (∼1-10 fs). For the bunches with number of electrons about ∼ 2.5 ∗1010 and more, and short enough that the radiation would be coherent, the corrections due to correlations are predicted to reach 20%.

  5. Correlation effects in magnetic materials: An ab initio investigation on electronic structure and spectroscopy

    International Nuclear Information System (INIS)

    Minár, J.; Braun, J.; Ebert, H.

    2013-01-01

    Highlights: ► We compare spin-resolved ARPES data of ferromagnetic 3d transition metals to many-body LSDA + DMFT based spectroscopic calculations. ► We document LSDA + DMFT provides a detailed and reliable interpretation of the data. ► We demonstrate that local correlations are dominant in Ni, whereas non-local correlations are important in Fe and Co. ► We reproduce the 6 eV satellite structure in ferromagnetic Ni LDSDA + DMFT in combination with the one-step model of photoemission provides a more or less complete description of the electronic structure of Fe, Co and Ni. -- Abstract: Various technical developments enlarged the potential of angle-resolved photoemission spectroscopy (ARPES) tremendously during the last two decades. In particular improved momentum and energy resolution in combination with spin-resolution as well as the use of photon energies from few eV up to several keV makes ARPES a rather unique tool to investigate the electronic properties of solids and surfaces. Obviously, this rises the need for a corresponding theoretical formalism that allows to accompany experimental ARPES studies in an adequate way. As will be demonstrated by several examples this goal could be achieved by various recent developments on the basis of density functional theory (DFT) in combination with dynamical mean field theory (DMFT) and with the one-step model of photoemission (1SM). A concrete realization of electronic structure calculations in the framework of multiple scattering theory further more provides direct access to the spectral function of the initial states via the one-electron Green function. Based on this bare spectral function matrix-element and final-state effects as well as surface related features may be calculated in addition using the one-step formalism that offers the possibility to analyse corresponding angle-resolved photoemission experiments in a quantitative sense. The impact of chemical disorder can be handled by means of the coherent

  6. Correlation functions of electronic and nuclear spins in a Heisenberg antiferromagnet semi-infinite medium

    International Nuclear Information System (INIS)

    Sarmento, E.F.

    1981-01-01

    Results are found for the dynamical correlation functions (or its corresponding Green's functions) among any combination including operator pairs of electronic and nuclear spins in an antiferromagnet semi-infinite medium, at low temperatures T [pt

  7. Angular correlations of coincident electron-positron pairs in heavy ion collisions

    International Nuclear Information System (INIS)

    Graf, O.

    1988-10-01

    In the present thesis angular correlations of coincident electron-positron pairsnin heavy ion collisions are studied. It is meant as a contribution to the answer of fundamental questions in the quantum electrodynamics of strong fields. (orig./HSI) [de

  8. Investigations of electronic structure of Bi and Sb by the method of the angular correlation of annihilation quanta

    International Nuclear Information System (INIS)

    Szuszkiewicz, M.

    1977-01-01

    The work is devoted to the investigations of electronic structure of solid bismuth and antymony using the method of the angular correlation of annihilation quanta, originated from the two-photons annihilation of positrons with the electrons of a sample. The measurements of the angular correlation were performed for monocrystallic samples of Bi and Sb for three crystallographic directions: /011/,/011/, /111/. The analysis of the obtained results is based upon the Brillouin zones theory extended by Jones for the crystalline structure of those semimetals. For Bi for the direction /111/, a distinct discrepancy has been found between the experimental and expected distribution, calculated on the base of the completely occupied Jones zone. This diveragence is assumed to be due to the conductivity electrons occupying the electronic states outside the Jones zone. The angular distributions for all directions of Sb turned out to be inconsistent with the model of Jones zone, containing 10 quasi-free electrons per unit cell. It is possible to give a satisfactory interpretation of the experimental data for Sb under the assumption that the first Brillouin zone in Jones zone is occupied by the electrons, behaving as being strongly localized, (about 2 electrons per unit cell) and the remaining part of Jones zone is occupied by quasi-free electrons, similarly to Bi. (author)

  9. 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.)

  10. Dynamical mean-field theory and path integral renormalisation group calculations of strongly correlated electronic states

    International Nuclear Information System (INIS)

    Heilmann, D.B.

    2007-02-01

    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.)

  11. Modified perturbation theory for strongly correlated electron systems

    International Nuclear Information System (INIS)

    Takagi, Osamu; Saso, Tetsuro

    1999-01-01

    We propose a modified scheme for calculating the single-particle excitation spectrum of the impurity Anderson model. It is based on the second order perturbation theory, but modifies the self-energy so as to reproduce the correct atomic limit and to fulfill the Friedel sum rule. Therefore, it offers a simple scheme valid over wide range of excitation energy and parameters, and would be useful also for potential application to the lattice problems. (author)

  12. Electronic Payments Profitability Extent Model

    Directory of Open Access Journals (Sweden)

    Rudolf Vohnout

    2016-12-01

    Full Text Available Cashless payments are recent phenomena, which even increased with the introduction of contactless means like NFC, PayPass or payWave. Such new methods speed-up the entire payment process and in comparison to cash transactions are much simpler and faster. But on the other hand the key question for merchant is if it is worth to have such device, which accept these new payment means or not to have the terminal at all. What is the amount of cash flow, which delimits the cash holdings to be still profitable? This paper tries to give answers to such question by presenting general profitability model, which will address defining the cash threshold amount. The aim is to show that cash holdings could be profitable up to certain amount, but after the threshold is met, cashless payment methods are fairly superior despite their additional costs.

  13. Target correlation and polarization effects on the electron impact ionization of He atoms

    Energy Technology Data Exchange (ETDEWEB)

    Saha, Hari P, E-mail: hps1@physics.ucf.edu [Physics Department, University of Central Florida, Orlando, FL 32816 (United States)

    2011-03-28

    We have reported here the results of our investigation of the effects of electron correlation and polarization of the target in the incident channel on the electron impact ionization of the helium atom. The triple differential cross section (TDCS) is calculated for 28.6 eV incident electron energy for the case when the two final-state outgoing electrons share 4.0 eV excess energy equally and unequally and leave in the opposite direction. The electron correlation and polarization of the He-target in the initial state are considered completely ab initio using the recently extended multiconfiguration Hartree-Fock method. The electron correlation between the two outgoing electrons in the final state is included through the variationally determined screening potential. It is found that both target correlation and polarization in the incident channel play an important role; the polarization has larger effect on the TDCS than the target correlation. We compared our results with available experimental and theoretical data.

  14. Electron conductivity model for dense plasmas

    International Nuclear Information System (INIS)

    Lee, Y.T.; More, R.M.

    1984-01-01

    An electron conductivity model for dense plasmas is described which gives a consistent and complete set of transport coefficients including not only electrical conductivity and thermal conductivity, but also thermoelectric power, and Hall, Nernst, Ettinghausen, and Leduc--Righi coefficients. The model is useful for simulating plasma experiments with strong magnetic fields. The coefficients apply over a wide range of plasma temperature and density and are expressed in a computationally simple form. Different formulas are used for the electron relaxation time in plasma, liquid, and solid phases. Comparisons with recent calculations and available experimental measurement show the model gives results which are sufficiently accurate for many practical applications

  15. Model Comparison for Electron Thermal Transport

    Science.gov (United States)

    Moses, Gregory; Chenhall, Jeffrey; Cao, Duc; Delettrez, Jacques

    2015-11-01

    Four electron thermal transport models are compared for their ability to accurately and efficiently model non-local behavior in ICF simulations. Goncharov's transport model has accurately predicted shock timing in implosion simulations but is computationally slow and limited to 1D. The iSNB (implicit Schurtz Nicolai Busquet electron thermal transport method of Cao et al. uses multigroup diffusion to speed up the calculation. Chenhall has expanded upon the iSNB diffusion model to a higher order simplified P3 approximation and a Monte Carlo transport model, to bridge the gap between the iSNB and Goncharov models while maintaining computational efficiency. Comparisons of the above models for several test problems will be presented. This work was supported by Sandia National Laboratory - Albuquerque and the University of Rochester Laboratory for Laser Energetics.

  16. Correlation effects on double electron capture in highly-charged, low-energy ion-atom collisions

    International Nuclear Information System (INIS)

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

    1987-01-01

    The method of zero-degree Auger electron spectroscopy has been used to study two-electron excited states populated in slow double capture collisions of highly charged ions with He and H 2 . The focus of this study is on production of autoionization electrons originating from the non-equivalent 1s 2 2pnl electron configurations in comparison with electron production resulting from the Auger decay of (near) equivalent 1s 2 nln'l' (with n∼n') configurations. It is shown that production of non-equivalent electron configurations is significant and involves electron-electron correlation effects whose analysis leads beyond the independent-particle model. Recent results that include a measurement at non-zero angles are presented to illustrate the angular dependence of electron emission from non-equivalent electron configurations, as well as the dependence on projectile charge state and target species. Comparison of high resolution scans over two lines of the 1s 2 2pnl sequence for the O 6+ + He system with accurate transition energy calculations shows preferential population of high angular momentum substation

  17. 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.

  18. Electron correlation effects on geometries and 19F shieldings of fluorobenzenes

    International Nuclear Information System (INIS)

    Webb, G.A.; Karadakov, P.B.; England, J.A.

    2000-01-01

    In order to include the effects of electron correlation in ab initio molecular orbital calculations it is necessary to go beyond the single determinant Hartree-Fock (HF) level of theory. In the present investigation the influences of both dynamic and non-dynamic correlation effects on the optimised geometries and 19 F nuclear shielding calculations of the twelve fluorobenzenes are reported.The non-dynamic electron correlation effects are represented by complete-active space self-consistent field (CASSCF) calculations. Second- and fourth-order Moller-Plesset (MP2 and MP4) calculations are used to describe the dynamic electron correlation effects. Some density-functional (DFT) results are also reported which do not distinguish between dynamic and non-dynamic electron correlation. Following the correlated geometry optimisations 19 F nuclear shielding calculations were performed using the gauge-included atomic orbitals (GIAO) procedure, these were undertaken with wave functions which include various levels of electron correlation including HF, CASSCF and MP2. For the calculations of the optimised geometries, and some of the nuclear shieldings the 6-13G** basis set s used whereas the locally-dense [6-13G** on C and H and 6-311++G(2d,2p) on F] set is used for some of the shielding calculations. A comparison of the results of HF shielding calculations using other basis sets is included. Comparison of the calculated geometry and shielding results with relevant, reported, experimental data is made. (author)

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

    International Nuclear Information System (INIS)

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

    2014-01-01

    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

  20. Nonlocality, Correlations, and Magnetotransport in a Spatially Modulated Two-Dimensional Electron Gas

    Science.gov (United States)

    Raichev, O. E.

    2018-04-01

    It is shown that the classical commensurability phenomena in weakly modulated two-dimensional electron systems is a manifestation of the intrinsic properties of the correlation functions describing a homogeneous electron gas in a magnetic field. The theory demonstrates the importance for consideration of nonlocal response and removes the gap between classical and quantum approaches to magnetotransport in such systems.

  1. Role of electron correlation effects in δ-Pu and "115"-Pu-based unconventional superconductors

    Czech Academy of Sciences Publication Activity Database

    Shick, Alexander; Kolorenč, Jindřich

    2014-01-01

    Roč. 15, č. 7 (2014), 640-647 ISSN 1631-0705 R&D Projects: GA ČR(CZ) GAP204/10/0330 Institutional support: RVO:68378271 Keywords : electronic structure * strong electron correlations * photoemission * unconventional superconductivity Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.035, year: 2014

  2. Effects of wave function correlations on scaling violation in quasi-free electron scattering

    International Nuclear Information System (INIS)

    Tornow, V.; Drechsel, D.; Orlandini, G.; Traini, M.

    1981-01-01

    The scaling law in quasi-free electron scattering is broken due to the existence of exchange forces, leading to a finite mean value of the scaling variable anti y. This effect is considerably increased by wave function correlations, in particular by tensor correlations, similar to the case of the photonuclear enhancement factor k. (orig.)

  3. Quantum Monte Carlo methods and strongly correlated electrons on honeycomb structures

    Energy Technology Data Exchange (ETDEWEB)

    Lang, Thomas C.

    2010-12-16

    In this thesis we apply recently developed, as well as sophisticated quantum Monte Carlo methods to numerically investigate models of strongly correlated electron systems on honeycomb structures. The latter are of particular interest owing to their unique properties when simulating electrons on them, like the relativistic dispersion, strong quantum fluctuations and their resistance against instabilities. This work covers several projects including the advancement of the weak-coupling continuous time quantum Monte Carlo and its application to zero temperature and phonons, quantum phase transitions of valence bond solids in spin-1/2 Heisenberg systems using projector quantum Monte Carlo in the valence bond basis, and the magnetic field induced transition to a canted antiferromagnet of the Hubbard model on the honeycomb lattice. The emphasis lies on two projects investigating the phase diagram of the SU(2) and the SU(N)-symmetric Hubbard model on the hexagonal lattice. At sufficiently low temperatures, condensed-matter systems tend to develop order. An exception are quantum spin-liquids, where fluctuations prevent a transition to an ordered state down to the lowest temperatures. Previously elusive in experimentally relevant microscopic two-dimensional models, we show by means of large-scale quantum Monte Carlo simulations of the SU(2) Hubbard model on the honeycomb lattice, that a quantum spin-liquid emerges between the state described by massless Dirac fermions and an antiferromagnetically ordered Mott insulator. This unexpected quantum-disordered state is found to be a short-range resonating valence bond liquid, akin to the one proposed for high temperature superconductors. Inspired by the rich phase diagrams of SU(N) models we study the SU(N)-symmetric Hubbard Heisenberg quantum antiferromagnet on the honeycomb lattice to investigate the reliability of 1/N corrections to large-N results by means of numerically exact QMC simulations. We study the melting of phases

  4. Free electron laser small signal dynamics and inclusion of electron-beam energy phase correlation

    International Nuclear Information System (INIS)

    Dattoli, G.; Giannessi, L.; Ottaviani, P. L.

    1998-01-01

    In this paper are analyzed the problems associated with the generation of coherent radiation by an e-beam, traversing an undulator magnet, with an initial energy-phase correlation. The mechanism of the process are explained and the role played by the bunching is clarified. The effect of the correlation on the stimulated part of the emission is also discussed [it

  5. Teaching Chemistry with Electron Density Models

    Science.gov (United States)

    Shusterman, Gwendolyn P.; Shusterman, Alan J.

    1997-07-01

    Linus Pauling once said that a topic must satisfy two criteria before it can be taught to students. First, students must be able to assimilate the topic within a reasonable amount of time. Second, the topic must be relevant to the educational needs and interests of the students. Unfortunately, the standard general chemistry textbook presentation of "electronic structure theory", set as it is in the language of molecular orbitals, has a difficult time satisfying either criterion. Many of the quantum mechanical aspects of molecular orbitals are too difficult for most beginning students to appreciate, much less master, and the few applications that are presented in the typical textbook are too limited in scope to excite much student interest. This article describes a powerful new method for teaching students about electronic structure and its relevance to chemical phenomena. This method, which we have developed and used for several years in general chemistry (G.P.S.) and organic chemistry (A.J.S.) courses, relies on computer-generated three-dimensional models of electron density distributions, and largely satisfies Pauling's two criteria. Students find electron density models easy to understand and use, and because these models are easily applied to a broad range of topics, they successfully convey to students the importance of electronic structure. In addition, when students finally learn about orbital concepts they are better prepared because they already have a well-developed three-dimensional picture of electronic structure to fall back on. We note in this regard that the types of models we use have found widespread, rigorous application in chemical research (1, 2), so students who understand and use electron density models do not need to "unlearn" anything before progressing to more advanced theories.

  6. Local Magnetism in Strongly Correlated Electron Systems with Orbital Degrees of Freedom

    Science.gov (United States)

    Ducatman, Samuel Charles

    The central aim of my research is to explain the connection between the macroscopic behavior and the microscopic physics of strongly correlated electron systems with orbital degrees of freedom through the use of effective models. My dissertation focuses on the sub-class of these materials where electrons appear to be localized by interactions, and magnetic ions have well measured magnetic moments. This suggests that we can capture the low-energy physics of the material by employing a minimal model featuring localized spins which interact with each other through exchange couplings. I describe Fe1+y Te and beta-Li2IrO3 with effective models primarily focusing on the spins of the magnetic ions, in this case Fe and Ir, respectively. The goal with both materials is to gain insight and make predictions for experimentalists. In chapter 2, I focus on Fe1+yTe. I describe why we believe the magnetic ground state of this material, with an observed Bragg peak at Q +/- pi/2, pi/2), can be described by a Heisenberg model with 1st, 2nd, and 3rd neighbor interactions. I present two possible ground states of this model in the small J1 limit, the bicollinear and plaquette states. In order to predict which ground state the model prefers, I calculate the spin wave spectrum with 1/S corrections, and I find the model naturally selects the "plaquette state." I give a brief description of the ways this result could be tested using experimental techniques such as polarized neutron scattering. In chapter 3, I extend the model used in chapter 2. This is necessary because the Heisenberg model we employed cannot explain why Fe1+yTe undergoes a phase transition as y is increased. We add an additional elements to our calculation; we assume that electrons in some of the Fe 3D orbitals have selectively localized while others remain itinerant. We write a new Hamiltonian, where localized moments acquire a new long-range RKKY-like interaction from interactions with the itinerant electrons. We are

  7. Correlation Effects and Hidden Spin-Orbit Entangled Electronic Order in Parent and Electron-Doped Iridates Sr_{2}IrO_{4}

    Directory of Open Access Journals (Sweden)

    Sen Zhou

    2017-10-01

    Full Text Available Analogs of the high-T_{c} cuprates have been long sought after in transition metal oxides. Because of the strong spin-orbit coupling, the 5d perovskite iridates Sr_{2}IrO_{4} exhibit a low-energy electronic structure remarkably similar to the cuprates. Whether a superconducting state exists as in the cuprates requires understanding the correlated spin-orbit entangled electronic states. Recent experiments discovered hidden order in the parent and electron-doped iridates, some with striking analogies to the cuprates, including Fermi surface pockets, Fermi arcs, and pseudogap. Here, we study the correlation and disorder effects in a five-orbital model derived from the band theory. We find that the experimental observations are consistent with a d-wave spin-orbit density wave order that breaks the symmetry of a joint twofold spin-orbital rotation followed by a lattice translation. There is a Berry phase and a plaquette spin flux due to spin procession as electrons hop between Ir atoms, akin to the intersite spin-orbit coupling in quantum spin Hall insulators. The associated staggered circulating J_{eff}=1/2 spin current can be probed by advanced techniques of spin-current detection in spintronics. This electronic order can emerge spontaneously from the intersite Coulomb interactions between the spatially extended iridium 5d orbitals, turning the metallic state into an electron-doped quasi-2D Dirac semimetal with important implications on the possible superconducting state suggested by recent experiments.

  8. Quantitative Near-field Microscopy of Heterogeneous and Correlated Electron Oxides

    Science.gov (United States)

    McLeod, Alexander Swinton

    suitable for the investigation of nano-scale physics in correlated electron matter at cryogenic temperatures, thus vastly expanding the scope of applications for infrared SNOM. Performance of the microscope is demonstrated through quanttiative exploration of the canonical insulator-metal transition occuring in the correlated electron insulator V2O3. The methodology established for this investigation provides a model for ongoing and future nano-optical studies of phase transitions and phase coexistence in correlated electron oxides.

  9. Statistical electron angular correlation coefficients for atoms within the Hohenberg-Kohn-Sham theory

    International Nuclear Information System (INIS)

    Pathak, R.K.

    1985-01-01

    Statistical electron angular correlation coefficients tau = 2 2 He through 14 Si, within the Hohenberg-Kohn-Sham density-functional formalism. These are computed with use of the spectral sum rules obtained from the pseudoexcitation spectrum employing the recent formulation of the time-dependent Kohn-Sham theory due to Bartolotti. Various approximations to the exchange-correlation energy functional are used and for first-row atoms, a comparison is made with the highly accurate correlation coefficients recently obtained by Thakkar. The present tau values show closer agreement with those of Thakkar with increasing number of electrons

  10. Anti-correlated spectral motion in bisphthalocyanines: evidence for vibrational modulation of electronic mixing.

    Science.gov (United States)

    Prall, Bradley S; Parkinson, Dilworth Y; Ishikawa, Naoto; Fleming, Graham R

    2005-12-08

    We exploit a coherently excited nuclear wave packet to study nuclear motion modulation of electronic structure in a metal bridged phthalocyanine dimer, lutetium bisphthalocyanine, which displays two visible absorption bands. We find that the nuclear coordinate influences the energies of the underlying exciton and charge resonance states as well as their interaction; the interplay of the various couplings creates unusual anti-correlated spectral motion in the two bands. Excited state relaxation dynamics are the same regardless of which transition is pumped, with decay time constants of 1.5 and 11 ps. The dynamics are analyzed using a three-state kinetic model after relaxation from one or two additional states faster than the experimental time resolution of 50-100 fs.

  11. Coordinate transformation based cryo-correlative methods for electron tomography and focused ion beam milling

    International Nuclear Information System (INIS)

    Fukuda, Yoshiyuki; Schrod, Nikolas; Schaffer, Miroslava; Feng, Li Rebekah; Baumeister, Wolfgang; Lucic, Vladan

    2014-01-01

    Correlative microscopy allows imaging of the same feature over multiple length scales, combining light microscopy with high resolution information provided by electron microscopy. We demonstrate two procedures for coordinate transformation based correlative microscopy of vitrified biological samples applicable to different imaging modes. The first procedure aims at navigating cryo-electron tomography to cellular regions identified by fluorescent labels. The second procedure, allowing navigation of focused ion beam milling to fluorescently labeled molecules, is based on the introduction of an intermediate scanning electron microscopy imaging step to overcome the large difference between cryo-light microscopy and focused ion beam imaging modes. These methods make it possible to image fluorescently labeled macromolecular complexes in their natural environments by cryo-electron tomography, while minimizing exposure to the electron beam during the search for features of interest. - Highlights: • Correlative light microscopy and focused ion beam milling of vitrified samples. • Coordinate transformation based cryo-correlative method. • Improved correlative light microscopy and cryo-electron tomography

  12. Explicit role of dynamical and nondynamical electron correlation on singlet-triplet splitting in carbenes

    International Nuclear Information System (INIS)

    Seal, Prasenjit; Chakrabarti, Swapan

    2007-01-01

    Density functional theoretical studies have been performed on carbene systems to determine the singlet-triplet splitting and also to explore the role of electron correlation. Using an approximate method of separation of dynamical and nondynamical correlation, it is found that dynamical and nondynamical electron correlation stabilizes the singlet state relative to the triplet for halo carbenes in both BLYP and B3LYP methods. Calculations performed on higher homologues of methylene suggest that beyond CH(CH 3 ), both the electron correlations have leveling effect in stabilizing the singlet state relative to the triplet. It has also been observed while dynamical electron correlation fails to provide any substantial degree of stabilization to the singlet states of higher homologues of methylene in B3LYP method, an opposite trend is observed for nondynamical counterpart. Among the larger systems studied (9-triptycyl)(α-naphthyl)-carbene has the highest stability of the triplet state whereas bis-imidazol-2-ylidenes has the most stable singlet state. Interestingly, the values of the dynamical electron correlation for each state of each system studied are different for the two methods used. The reason behind this apparent discrepancy lies in the fact that the coefficients of the LYP part in B3LYP and BLYP functionals are different

  13. 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.

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

    International Nuclear Information System (INIS)

    Schorb, Martin; Briggs, John A.G.

    2014-01-01

    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

  15. 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.

  16. The Anderson model for electron localisation

    International Nuclear Information System (INIS)

    Pruisken, A.M.M.; Schaefer, L.

    1982-01-01

    The Anderson model for localisation problems is treated with field theory employing the replica trick. We show that no valid perturbation theory results out of the usual (S2)2 formalism due to mishandling of symmetries. The problem is reformulated in terms of matrix fields. It is shown that the Anderson model asymptotically exhibits an exact local gauge symmetry. Elimination of massive longitudinal components leads to a non-compact sigma model, obtained earlier for the description of electronic disorder. We thus establish that the Anderson model is in the same universality class as Wegner's gauge invariant real matrix model. (orig.)

  17. Many-body theory of electron correlations in atoms: RPAE and beyond

    International Nuclear Information System (INIS)

    Amusia, M.Ya.

    1996-01-01

    It is demonstrated how the correlations of electrons manifest themselves in photoionization of atoms. The diagrammatical technique, convenient and transparent, is applied to study this and related processes. Choosing as the best one particle the Hartree-Fock approximation, the first considerable step in accounting for electron correlations is made by constructing the Random Phase Approximation with Exchange. Its generalizations are also described, which include rearrangement of electron shells due to vacancies creation and decay. Attention is given to ''two electron-two vacancy'' excitations, formation of the negative ions and their photoionization as well as to satellites and ''shadows''. The direct knock-out of secondary particles, electrons and photons, by photoelectrons is considered. Formation of multiply-charged ions and above threshold phenomena, mainly multistep PCI, are discussed. Future of the domain: new atom-like objects and next steps in theoretical studies are outlined. (author)

  18. Evidence for correlated double-electron capture in slow O6+ + He collisions

    International Nuclear Information System (INIS)

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

    1987-01-01

    Double electron capture by few-electron multicharged ions during slow collisions with He may result in Auger-decaying product states of the projectile, provided the initial projectile charge exceeds +4. These autoionizing states can be characterized by either (nearly) equivalent electron configurations, in which the two captured electrons occupy essentially the same or adjacent shells, or by non-equivalent configurations, in which one of the electrons is in a Rydberg state. Using the method of zero-degree Auger spectroscopy, the authors have verified population of both types of autoionizing states by double electron capture during slow collisions of O 6+ with He: for these systems, both LMM Auger electrons, attributed to the (nearly) equivalent electron configuration (1s 2 ) 3iota3iota' or (1s 2 )3iota4iota', and L 1 L 23 M-Coster Kronig electrons, attributed to the non-equivalent electron configurations (1s 2 )2pniota, were observed. Comparison of the LMM Auger electron and Coster Kronig electron production cross sections suggests that the correlated double capture process is of comparable importance to the sequential single capture mechanism

  19. 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

  20. Electron scattering in the interacting boson model

    International Nuclear Information System (INIS)

    Dieperink, A.E.L.; Iachello, F.; Creswell, C.

    1978-01-01

    It is suggested that the interacting boson model be used in the analysis of electron scattering data. Qualitative features of the expected behavior of the inelastic excitation of some 2 + states in the transitional Sm-Nd region are discussed. (Auth.)

  1. Unique Intramolecular Electronic Communications in Mono-ferrocenylpyrimidine Derivatives: Correlation between Redox Properties and Structural Nature

    International Nuclear Information System (INIS)

    Xiang, Debo; Noel, Jerome; Shao, Huibo; Dupas, Georges; Merbouh, Nabyl; Yu, Hua-Zhong

    2015-01-01

    Highlights: • Unique intramolecular electronic communications (electron withdrawing and π-bond delocalization effects) exist in the mono-ferrocenylpyrimidine derivatives. • The redox potential shift correlates the pyrimidine ring torsion angle with the extent of electron delocalization. • The correlation between redox properties and structural nature in mono-ferrocenylpyrimidine derivatives is evident. - Abstract: The correlation between redox properties and structural nature in a complete set of mono-ferrocenylpyrimidine derivatives (2-ferrocenylpyrimidine, 2-FcPy; 4-ferrocenylpyrimidine, 4-FcPy; 5-ferrocenylpyrimidine, 5-FcPy) was evaluated by investigating the intramolecular electronic communications. Both conventional electrochemical measurements in organic solvents and thin-film voltammetric studies of these compounds were carried out. It was discovered that their formal potentials are significantly different from each other, and shift negatively in the order of 4-FcPy > 5-FcPy > 2-FcPy. This result suggests that the intramolecular electronic communication is dictated by the delocalization effect of the π-bonding systems in 2-FcPy, and that the electron-withdrawing effect of the nitrogen atoms in the pyrimidine ring plays the key role in 4-FcPy and 5-FcPy. The single crystal X-ray structure analyis and Density Functional Theory (DFT) calculation provided additional evidence (e.g., different torsion angles between the cyclopentadienyl and pyrimidine rings) to support the observed correlation between the redox properties and structural nature

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

    KAUST Repository

    Schwingenschlö gl, Udo; Schuster, Cosima B.; Fré sard, Raymond

    2009-01-01

    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

  3. Time-dependent approach to electron scattering and ionization in the s-wave model

    International Nuclear Information System (INIS)

    Ihra, W.; Draeger, M.; Handke, G.; Friedrich, H.

    1995-01-01

    The time-dependent Schroedinger equation is integrated for continuum states of two-electron atoms in the framework of the s-wave model, in which both electrons are restricted to having vanishing individual orbital angular momenta. The method is suitable for studying the time evolution of correlations in the two-electron wave functions and yields probabilities for elastic and inelastic electron scattering and for electron-impact ionization. The spin-averaged probabilities for electron-impact ionization of hydrogen in the s-wave model reproduce the shape of the experimentally observed integrated ionization cross section remarkably well for energies near and above the maximum

  4. Correlation of displacement effects produced by electrons, protons, and neutrons in silicon

    International Nuclear Information System (INIS)

    van Lint, V.A.J.; Gigas, G.; Barengoltz, J.

    1975-01-01

    The correlation of displacement effects produced by electrons, protons, and neutrons in silicon is studied. Available data from the literature is employed. In particular the scope of the study is limited to the degradation of excess carrier lifetime and device electrical parameters directly related to it. The degree to which displacement effects may be correlated in order to predict semiconductor device response based on response data to another type of radiation is discussed. Useful ranges of the correlation factors (K/sub tau/ ratios) as a function of device majority carrier type, device resistivity, and injection level are presented. A significant dependence on injection level for the correlation factors is found

  5. Correlated electron-ion collisions in a strong laser field; Korrelierte Elektron-Ion-Stoesse in starken Laserfeldern

    Energy Technology Data Exchange (ETDEWEB)

    Ristow, T.

    2007-12-17

    Electron-ion-collisions in plasmas in the presence of an ultra-short intensive laser pulse can cause high energy transfers to the electrons. During the collision the oscillation energy of the electron in the laser field is changed into drift energy. In this regime, multi-photon processes, known from the ionization of neutral atoms (Above-Threshold Ionization), and successive, so called correlated collisions, are important. The subject of the thesis is a study of binary Coulomb collisions in strong laser fields. The collisions are treated both in the context of classical Newtonian mechanics and in the quantum-mechanical framework by the Schroedinger equation. In the classical case a simplified instantaneous collision model and a complete dynamical treatment are discussed. Collisions can be treated instantaneously, if the ratio of the impact parameter to the quiver amplitude is small. The energy distributions calculated in this approximation show an elastic peak and a broad plateau due to rescattered electrons. At incident velocities smaller than the quiver velocity, correlated collisions are observed in the electron trajectories of the dynamical model. This effect leads to characteristic momentum distributions of the electrons, that are explicitly calculated and compared with the results of the instantaneous model. In addition, the time-dependence of the collisions is discussed in the framework of a singular perturbation theory. The complete description of the Coulomb scattering requires a quantum-mechanical description. A time-dependent method of wave-packet scattering is used and the corresponding time-dependent three-dimensional Schroedinger equation is solved by an implicit ADImethod on a spatial grid. The momentum and the energy distributions of the scattered electrons are calculated by the Fourier transformation of the wavefunction. A comparison of the scattering from a repulsive and an attractive potential is used to distinguish between simple collisions and

  6. On the applicability of nearly free electron model for resistivity calculations in liquid metals

    International Nuclear Information System (INIS)

    Gorecki, J.; Popielawski, J.

    1982-09-01

    The calculations of resistivity based on the nearly free electron model are presented for many noble and transition liquid metals. The triple ion correlation is included in resistivity formula according to SCQCA approximation. Two different methods for describing the conduction band are used. The problem of applicability of the nearly free electron model for different metals is discussed. (author)

  7. Correlations in the Parton Recombination Model

    Energy Technology Data Exchange (ETDEWEB)

    Bass, S.A. [Department of Physics, Duke University, Durham, NC 27708-0305 (United States); RIKEN BNL Research Center, Brookhaven Nat. Lab., Upton, NY 11973 (United States); Fries, R.J. [School of Physics and Astronomy, Univ. of Minnesota, Minneapolis, MN 55455 (United States); Mueller, B. [Department of Physics, Duke University, Durham, NC 27708-0305 (United States)

    2006-08-07

    We describe how parton recombination can address the recent measurement of dynamical jet-like two particle correlations. In addition we discuss the possible effect realistic light-cone wave-functions including higher Fock-states may have on the well-known elliptic flow valence-quark number scaling law.

  8. 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.

  9. Model Order Reduction for Electronic Circuits:

    DEFF Research Database (Denmark)

    Hjorth, Poul G.; Shontz, Suzanne

    Electronic circuits are ubiquitous; they are used in numerous industries including: the semiconductor, communication, robotics, auto, and music industries (among many others). As products become more and more complicated, their electronic circuits also grow in size and complexity. This increased...... in the semiconductor industry. Circuit simulation proceeds by using Maxwell’s equations to create a mathematical model of the circuit. The boundary element method is then used to discretize the equations, and the variational form of the equations are then solved on the graph network....

  10. Correlation electron cyclotron emission diagnostic and improved calculation of turbulent temperature fluctuation levels on ASDEX Upgrade

    Science.gov (United States)

    Creely, A. J.; Freethy, S. J.; Burke, W. M.; Conway, G. D.; Leccacorvi, R.; Parkin, W. C.; Terry, D. R.; White, A. E.

    2018-05-01

    A newly upgraded correlation electron cyclotron emission (CECE) diagnostic has been installed on the ASDEX Upgrade tokamak and has begun to perform experimental measurements of electron temperature fluctuations. CECE diagnostics measure small amplitude electron temperature fluctuations by correlating closely spaced heterodyne radiometer channels. This upgrade expanded the system from six channels to thirty, allowing simultaneous measurement of fluctuation level radial profiles without repeat discharges, as well as opening up the possibility of measuring radial turbulent correlation lengths. Newly refined statistical techniques have been developed in order to accurately analyze the fluctuation data collected from the CECE system. This paper presents the hardware upgrades for this system and the analysis techniques used to interpret the raw data, as well as measurements of fluctuation spectra and fluctuation level radial profiles.

  11. A model for disruption generated runaway electrons

    International Nuclear Information System (INIS)

    Russo, A.J.; Campbell, R.B.

    1993-01-01

    One of the possible consequences of disruptions in tokamaks is the generation of runaway electrons which can impact plasma facing components and cause damage, owing to high local energy deposition. This problem becomes more serious as the machine size and plasma current increase. Since large size and high currents are characteristics of proposed future machines, control of runaway generation is an important design consideration. A lumped circuit model for disruption runaway electron generation indicates that impurity concentration and type, as well as plasma motion, can strongly influence runaway behaviour. A comparison of disruption data from several runs on JET and DIII-D with model results demonstrate the effects of impurities, and plasma motion, on runaway number density and energy. The model is also applied to the calculation of runaway currents for ITER. (author). 16 refs, 13 figs

  12. Role of electron correlation and long range magnetic order in the electronic structure of Ca(Sr)RuO3

    International Nuclear Information System (INIS)

    Singh, Ravi Shankar; Medicherla, V.R.R.; Maiti, Kalobaran

    2008-01-01

    The room temperature photoemission spectra collected at different surface sensitivities reveal qualitatively different surface and bulk electronic structures in CaRuO 3 and SrRuO 3 . The extracted bulk spectra are dominated by the coherent feature intensity with a weak correlation induced feature at higher binding energies. The First principle calculations provide a wonderful representation of the bulk spectra for the effective electron correlation strength, U/W∼0.2 as expected for highly extended 4d systems. This resolves a long-standing issue that arose due to the prediction of large U/W similar to 3d systems. Photoemission spectra across the magnetic phase transition reveal unusual evolution exhibiting a large reduction in the coherent feature intensity in the bulk spectrum of SrRuO 3 , while the bulk spectrum in CaRuO 3 remains almost the same down to the lowest temperature studied

  13. 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.

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

    Science.gov (United States)

    Li, Zheng; Vendrell, Oriol

    2016-01-01

    The ultrafast nuclear and electronic dynamics of protonated water clusters H+(H2O)n 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. PMID:26798842

  15. 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.)

  16. Measurement of turbulent electron temperature fluctuations on the ASDEX Upgrade tokamak using correlated electron cyclotron emission

    Energy Technology Data Exchange (ETDEWEB)

    Freethy, S. J., E-mail: simon.freethy@ipp.mpg.de [Max Planck Institute for Plasma Physics, 85748 Garching (Germany); Plasma Science and Fusion Center, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Conway, G. D.; Happel, T.; Köhn, A. [Max Planck Institute for Plasma Physics, 85748 Garching (Germany); Classen, I.; Vanovac, B. [FOM Institute DIFFER, 5612 AJ Eindhoven (Netherlands); Creely, A. J.; White, A. E. [Plasma Science and Fusion Center, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

    2016-11-15

    Turbulent temperature fluctuations are measured on the ASDEX Upgrade tokamak using pairs of closely spaced, narrow-band heterodyne radiometer channels and a standard correlation technique. The pre-detection spacing and bandwidth of the radiometer channel pairs is chosen such that they are physically separated less than a turbulent correlation length, but do not overlap. The radiometer has 4 fixed filter frequency channels and two tunable filter channels for added flexibility in the measurement position. Relative temperature fluctuation amplitudes are observed in a helium plasma to be δT/T = (0.76 ± 0.02)%, (0.67 ± 0.02)%, and (0.59 ± 0.03)% at normalised toroidal flux radius of ρ{sub tor} = 0.82, 0.75, and 0.68, respectively.

  17. 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.)

  18. Correlation functions of electronic and nuclear spins in a Heisenberg antiferromagnet semi-infinite media

    International Nuclear Information System (INIS)

    Sarmento, E.F.

    1980-01-01

    Results are found for the correlation dynamic functions (or the correspondent green functions) between any combination including pairs of electronic anel nuclear spin operators in an antiferromagnet semi-infinite media., at low temperature T N . These correlation functions, are used to investigate, at the same time, the properties of surface spin waves in volume and surface. The dispersion relatons of nuclear and electronic spin waves coupled modes, in surface are found, resolving a system of linearized equatons of spin operators a system of linearized equations of spin operators. (author) [pt

  19. Measurement of the electron-neutrino angular correlation in 6He decay

    International Nuclear Information System (INIS)

    Naviliat-Cuncic, O.; Ban, G.; Durand, D.; Duval, F.; Flechard, X.; Herbane, M.; Labalme, M.; Lienard, E.; Mauger, F.; Mery, A.; Rodriguez-Rubiales, D.

    2006-01-01

    We report on the status of an experiment aiming to determine the angular correlation coefficient between the electron and the anti-neutrino in the pure Gamow-Teller decay of 6He. Such measurement is motivated by the search for the presence of tensor type contributions to the weak interaction. The experiment uses a setup where 6He ions are confined in a novel transparent Paul trap. Electrons and recoiling ions are detected in coincidence to deduce the angular correlation coefficient. First direct in trap decays have been recorded

  20. Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation

    International Nuclear Information System (INIS)

    Neuscamman, Eric

    2013-01-01

    We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an antisymmetric geminal power reference, two features not present in traditional coupled cluster that facilitate a nearly exact description of the strong electron correlations in minimal-basis N 2 bond breaking. In double-ζ treatments of the HF and H 2 O bond dissociations, where both weak and strong correlations are important, this polynomial cost method proves more accurate than either traditional coupled cluster or complete active space perturbation theory. These preliminary successes suggest a deep connection between the ways in which cluster operators and Jastrow factors encode correlation

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

    International Nuclear Information System (INIS)

    Bodek, K.; Rozpędzik, D.; Zejma, J.; Caban, P.; Rembieliński, J.; Włodarczyk, M.; Ciborowski, J.; Enders, J.; Köhler, A.; Kozela, A.

    2013-01-01

    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

  2. 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.

  3. Strongly correlated electron systems and neutron scattering. Magnetism, superconductivity, structural phase transition

    Energy Technology Data Exchange (ETDEWEB)

    Katano, Susumu [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1998-03-01

    Neutron scattering experiments in our group on strongly correlated electron systems are reviewed Metal-insulator transitions caused by structural phase transitions in (La{sub 1-x}Sr{sub x}) MnO{sub 3}, a novel magnetic transition in the CeP compound, correlations between antiferromagnetism and superconductivity in UPd{sub 2}Al{sub 3} and so forth are discussed. Here, in this note, the phase transition of Mn-oxides was mainly described. (author)

  4. Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.

    Science.gov (United States)

    Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon

    2016-08-25

    This study investigates the possibility of detecting relativistic effects and electron correlation in single-crystal X-ray diffraction experiments using the examples of diphenyl mercury (HgPh2) and triphenyl bismuth (BiPh3). In detail, the importance of electron correlation (ECORR), relativistic effects (REL) [distinguishing between total, scalar and spin-orbit (SO) coupling relativistic effects] and picture change error (PCE) on the theoretical electron density, its topology and its Laplacian using infinite order two component (IOTC) wave functions is discussed. This is to develop an understanding of the order of magnitude and shape of these different effects as they manifest in the electron density. Subsequently, the same effects are considered for the theoretical structure factors. It becomes clear that SO and PCE are negligible, but ECORR and scalar REL are important in low- and medium-order reflections on absolute and relative scales-not in the high-order region. As a further step, Hirshfeld atom refinement (HAR) and subsequent X-ray constrained wavefunction (XCW) fitting have been performed for the compound HgPh2 with various relativistic and nonrelativistic wave functions against the experimental structure factors. IOTC calculations of theoretical structure factors and relativistic HAR as well as relativistic XCW fitting are presented for the first time, accounting for both scalar and spin-orbit relativistic effects.

  5. Stochastic model of the spinning electron

    International Nuclear Information System (INIS)

    Simaciu, I.; Borsos, Z.

    2002-01-01

    In Stochastic Electrodynamics (SED) it is demonstrated that electrostatic interaction is the result of the scattering of the Classical Zero-Point Field (CZPF) background by the charged particles. In such models, the electron is modelled as a two-dimensional oscillator, which interacts with the electric component of the CZPF background. The electron with spin is not only an electric monopole but also a magnetic dipole. The interaction of the spin electron with the CZPF background is not only electric but also magnetic. We calculate the scattering cross-section of magnetic dipole in the situation when a magnetic field, variable in time B arrow = B 0 arrow sin ωt, acts over the rigid magnetic dipole given by the symmetry of the model. The cross-section of a magnetic dipole σ m must be equal to the cross-section of an electric monopole σ e . This equality between σ m and σ e cross-sections is motivated, too, by the fact that, in the model of the two-dimensional oscillator, the electric charge q e has the motion speed c. (authors)

  6. Modelling conditional correlations of asset returns: A smooth transition approach

    DEFF Research Database (Denmark)

    Silvennoinen, Annastiina; Teräsvirta, Timo

    In this paper we propose a new multivariate GARCH model with time-varying conditional correlation structure. The time-varying conditional correlations change smoothly between two extreme states of constant correlations according to a predetermined or exogenous transition variable. An LM-test is d......In this paper we propose a new multivariate GARCH model with time-varying conditional correlation structure. The time-varying conditional correlations change smoothly between two extreme states of constant correlations according to a predetermined or exogenous transition variable. An LM......-test is derived to test the constancy of correlations and LM- and Wald tests to test the hypothesis of partially constant correlations. Analytical expressions for the test statistics and the required derivatives are provided to make computations feasible. An empirical example based on daily return series of ve...

  7. Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition.

    Science.gov (United States)

    Glazyrin, K; Pourovskii, L V; Dubrovinsky, L; Narygina, O; McCammon, C; Hewener, B; Schünemann, V; Wolny, J; Muffler, K; Chumakov, A I; Crichton, W; Hanfland, M; Prakapenka, V B; Tasnádi, F; Ekholm, M; Aichhorn, M; Vildosola, V; Ruban, A V; Katsnelson, M I; Abrikosov, I A

    2013-03-15

    We discover that hcp phases of Fe and Fe(0.9)Ni(0.1) undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests itself through anomalous behavior of the Debye sound velocity, c/a lattice parameter ratio, and Mössbauer center shift observed in our experiments. First-principles simulations within the dynamic mean field approach demonstrate that the transition is induced by many-electron effects. It is absent in one-electron calculations and represents a clear signature of correlation effects in hcp Fe.

  8. Testing Cross-Sectional Correlation in Large Panel Data Models with Serial Correlation

    Directory of Open Access Journals (Sweden)

    Badi H. Baltagi

    2016-11-01

    Full Text Available This paper considers the problem of testing cross-sectional correlation in large panel data models with serially-correlated errors. It finds that existing tests for cross-sectional correlation encounter size distortions with serial correlation in the errors. To control the size, this paper proposes a modification of Pesaran’s Cross-sectional Dependence (CD test to account for serial correlation of an unknown form in the error term. We derive the limiting distribution of this test as N , T → ∞ . The test is distribution free and allows for unknown forms of serial correlation in the errors. Monte Carlo simulations show that the test has good size and power for large panels when serial correlation in the errors is present.

  9. Correlation induced electron-hole asymmetry in quasi- two-dimensional iridates.

    Science.gov (United States)

    Pärschke, Ekaterina M; Wohlfeld, Krzysztof; Foyevtsova, Kateryna; van den Brink, Jeroen

    2017-09-25

    The resemblance of crystallographic and magnetic structures of the quasi-two-dimensional iridates Ba 2 IrO 4 and Sr 2 IrO 4 to La 2 CuO 4 points at an analogy to cuprate high-Tc superconductors, even if spin-orbit coupling is very strong in iridates. Here we examine this analogy for the motion of a charge (hole or electron) added to the antiferromagnetic ground state. We show that correlation effects render the hole and electron case in iridates very different. An added electron forms a spin polaron, similar to the cuprates, but the situation of a removed electron is far more complex. Many-body 5d 4 configurations form which can be singlet and triplet states of total angular momentum that strongly affect the hole motion. This not only has ramifications for the interpretation of (inverse-)photoemission experiments but also demonstrates that correlation physics renders electron- and hole-doped iridates fundamentally different.Some iridate compounds such as Sr 2 IrO 4 have electronic and atomic structures similar to quasi-2D copper oxides, raising the prospect of high temperature superconductivity. Here, the authors show that there is significant electron-hole asymmetry in iridates, contrary to expectations from the cuprates.

  10. Creation of paired electron states in the gap of semiconducting carbon nanotubes by correlated hydrogen adsorption

    International Nuclear Information System (INIS)

    Buchs, Gilles; Krasheninnikov, Arkady V; Ruffieux, Pascal; Groening, Pierangelo; Foster, Adam S; Nieminen, Risto M; Groening, Oliver

    2007-01-01

    The specific, local modification of the electronic structure of carbon nanomaterials is as important for novel electronic device fabrication as the doping in the case of silicon-based electronics. Here, we report low temperature scanning tunneling microscopy and spectroscopy study of semiconducting carbon nanotubes subjected to hydrogen-plasma treatment. We show that plasma treatment mostly results in the creation of paired electronic states in the nanotube band gap. Combined with extensive first-principle simulations, our results provide direct evidence that these states originate from correlated chemisorption of hydrogen adatoms on the tube surface. The energy splitting of the paired states is governed by the adatom-adatom interaction, so that controlled hydrogenation can be used for engineering the local electronic structure of nanotubes and other sp 2 -bonded nanocarbon systems

  11. Classical Electron Model with QED Corrections

    OpenAIRE

    Lenk, Ron

    2010-01-01

    In this article we build a metric for a classical general relativistic electron model with QED corrections. We calculate the stress-energy tensor for the radiative corrections to the Coulomb potential in both the near-field and far-field approximations. We solve the three field equations in both cases by using a perturbative expansion to first order in alpha (the fine-structure constant) while insisting that the usual (+, +, -, -) structure of the stress-energy tensor is maintained. The resul...

  12. Models of fast-electron penetration

    International Nuclear Information System (INIS)

    Perry, D.J.; Raisis, S.K.

    1994-01-01

    We introduce multiple scattering models of charged-particle penetration which are based on the previous analyses of Yang and Perry. Our development removes the main limitations of the Fermi-Eyges approach while retaining its considerable potential as a theory which is useful for applied work. We illustrate key predictions with sample calculations that are of particular interest in therapeutic applications, 5-20 MeV electrons incident on water. 8 refs., 5 figs

  13. Modified Regression Correlation Coefficient for Poisson Regression Model

    Science.gov (United States)

    Kaengthong, Nattacha; Domthong, Uthumporn

    2017-09-01

    This study gives attention to indicators in predictive power of the Generalized Linear Model (GLM) which are widely used; however, often having some restrictions. We are interested in regression correlation coefficient for a Poisson regression model. This is a measure of predictive power, and defined by the relationship between the dependent variable (Y) and the expected value of the dependent variable given the independent variables [E(Y|X)] for the Poisson regression model. The dependent variable is distributed as Poisson. The purpose of this research was modifying regression correlation coefficient for Poisson regression model. We also compare the proposed modified regression correlation coefficient with the traditional regression correlation coefficient in the case of two or more independent variables, and having multicollinearity in independent variables. The result shows that the proposed regression correlation coefficient is better than the traditional regression correlation coefficient based on Bias and the Root Mean Square Error (RMSE).

  14. Correlation of Fukushima data with SSI models

    International Nuclear Information System (INIS)

    Miller, C.A.; Costantino, C.J.; Philippacopoulos, A.J.

    1985-01-01

    The seismic response of nuclear power plant structures is often calculated using lumped parameter methods. A finite element model of the structure is coupled to the soil with a spring-dashpot system used to represent the interaction process. The parameters of the interaction model are based on analytic solutions to simple problems which are idealizations of the actual problem. The objective of this work is to compare predicted response using the standard lumped parameter models with experimental data. These comparisons are shown to be good for fairly uniform soil systems. (orig.)

  15. Plasma heating by relativistic electron beams: correlations between experiment and theory

    International Nuclear Information System (INIS)

    Thode, L.E.; Godfrey, B.B.

    1975-01-01

    The streaming instability is the primary heating mechanism in most, if not all, experiments in which the beam is injected into partially or fully ionized gas. In plasma heating experiments, the relativistic beam must traverse an anode foil before interacting with the plasma. The linear theory for such a scattered beam is discussed, including a criterion for the onset of the kinetic interaction. A nonlinear model of the two-stream instability for a scattered beam is developed. Using this model, data from ten experiments are unfolded to obtain the following correlations: (i) for a fixed anode foil, the dependence of the plasma heating on the beam-to-plasma density ratio is due to anode foil scattering, (ii) for a fixed beam-to-plasma density ratio, the predicted change in the magnitude of plasma heating as a function of the anode foil is in agreement with experiment, and (iii) the plasma heating tentatively appears to be proportional to the beam kinetic energy density and beam pulse length. For a fixed anode foil, theory also predicts that the energy deposition is improved by increasing the beam electron energy γmc 2 . Presently, no experiment has been performed to confirm this aspect of the theory

  16. Two-point model for electron transport in EBT

    International Nuclear Information System (INIS)

    Chiu, S.C.; Guest, G.E.

    1980-01-01

    The electron transport in EBT is simulated by a two-point model corresponding to the central plasma and the edge. The central plasma is assumed to obey neoclassical collisionless transport. The edge plasma is assumed turbulent and modeled by Bohm diffusion. The steady-state temperatures and densities in both regions are obtained as functions of neutral influx and microwave power. It is found that as the neutral influx decreases and power increases, the edge density decreases while the core density increases. We conclude that if ring instability is responsible for the T-M mode transition, and if stability is correlated with cold electron density at the edge, it will depend sensitively on ambient gas pressure and microwave power

  17. Footprints of electron correlation in strong-field double ionization of Kr close to the sequential-ionization regime

    Science.gov (United States)

    Li, Xiaokai; Wang, Chuncheng; Yuan, Zongqiang; Ye, Difa; Ma, Pan; Hu, Wenhui; Luo, Sizuo; Fu, Libin; Ding, Dajun

    2017-09-01

    By combining kinematically complete measurements and a semiclassical Monte Carlo simulation we study the correlated-electron dynamics in the strong-field double ionization of Kr. Interestingly, we find that, as we step into the sequential-ionization regime, there are still signatures of correlation in the two-electron joint momentum spectrum and, more intriguingly, the scaling law of the high-energy tail is completely different from early predictions on the low-Z atom (He). These experimental observations are well reproduced by our generalized semiclassical model adapting a Green-Sellin-Zachor potential. It is revealed that the competition between the screening effect of inner-shell electrons and the Coulomb focusing of nuclei leads to a non-inverse-square central force, which twists the returned electron trajectory at the vicinity of the parent core and thus significantly increases the probability of hard recollisions between two electrons. Our results might have promising applications ranging from accurately retrieving atomic structures to simulating celestial phenomena in the laboratory.

  18. A Note on the Correlated Random Coefficient Model

    DEFF Research Database (Denmark)

    Kolodziejczyk, Christophe

    In this note we derive the bias of the OLS estimator for a correlated random coefficient model with one random coefficient, but which is correlated with a binary variable. We provide set-identification to the parameters of interest of the model. We also show how to reduce the bias of the estimator...

  19. Electron density in reasonably real metallic surfaces, including interchange and correlation effects

    International Nuclear Information System (INIS)

    Moraga, L.A.; Martinez, G.

    1981-01-01

    By means of a new method, the electron density in a jellium surface is calculated taking in account interchange and correlation effects; reproducing, in this way, the Lang and Kohn results. The new method is self-consistent but not iterative and hence is possible extend it to the solution of the same problem in more reasonably real metallic surfaces. (L.C.) [pt

  20. The inclusion of electron correlation in intermolecular potentials: Applications to the formamide dimer and liquid formamide

    DEFF Research Database (Denmark)

    Brdarski, S.; Åstrand, P.-O.; Karlström, G.

    2000-01-01

    dipole moment is 11% lower at the MP2 level than at the Hartree-Fock (HF) level, whereas the isotropic part of the polarizability is increased by 36% by adding electron correlation and using a considerably larger basis set. The atomic charges, dipole moments and polarizabilities obtained at the HF level...

  1. Electron correlation in a three dimensional cluster of the cubic lattice ...

    African Journals Online (AJOL)

    ... and pairing correlations depend implicitly on the interaction strength (U/41). It is shown that for two electrons, the interaction is always repulsive in the ground state for any positive value of the on-site Coulomb interaction U. Implications of this result for superconductivity are also discussed. Nigerian Journal of Physics Vol.

  2. Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

    Science.gov (United States)

    Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

    2017-12-01

    The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

  3. Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

    Science.gov (United States)

    Ren, Xinguo; Tkatchenko, Alexandre; Rinke, Patrick; Scheffler, Matthias

    2011-04-15

    The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice--evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals--leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent EX total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using KS orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of noncovalent intermolecular interactions.

  4. 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.

  5. A Model for Positively Correlated Count Variables

    DEFF Research Database (Denmark)

    Møller, Jesper; Rubak, Ege Holger

    2010-01-01

    An α-permanental random field is briefly speaking a model for a collection of non-negative integer valued random variables with positive associations. Though such models possess many appealing probabilistic properties, many statisticians seem unaware of α-permanental random fields...... and their potential applications. The purpose of this paper is to summarize useful probabilistic results, study stochastic constructions and simulation techniques, and discuss some examples of α-permanental random fields. This should provide a useful basis for discussing the statistical aspects in future work....

  6. Role of temperature on static correlational properties in a spin-polarized electron gas

    Energy Technology Data Exchange (ETDEWEB)

    Arora, Priya; Moudgil, R. K., E-mail: rkmoudgil@kuk.ac.in [Department of Physics, Kurukshetra University, Kurukshetra – 136 119 (India); Kumar, Krishan [S. D. College (Lahore), Ambala Cantt. - 133001 (India)

    2016-05-06

    We have studied the effect of temperature on the static correlational properties of a spin-polarized three-dimensional electron gas (3DEG) over a wide coupling and temperature regime. This problem has been very recently studied by Brown et al. using the restricted path-integral Monte Carlo (RPIMC) technique in the warm-dense regime. To this endeavor, we have used the finite temperature version of the dynamical mean-field theory of Singwi et al, the so-called quantum STLS (qSTLS) approach. The static density structure factor and the static pair-correlation function are calculated, and compared with the RPIMC simulation data. We find an excellent agreement with the simulation at high temperature over a wide coupling range. However, the agreement is seen to somewhat deteriorate with decreasing temperature. The pair-correlation function is found to become small negative for small electron separation. This may be attributed to the inadequacy of the mean-field theory in dealing with the like spin electron correlations in the strong-coupling domain. A nice agreement with RPIMC data at high temperature seems to arise due to weakening of both the exchange and coulomb correlations with rising temperature.

  7. Effects of Perfectly Correlated and Anti-Correlated Noise in a Logistic Growth Model

    International Nuclear Information System (INIS)

    Zhang Li; Cao Li

    2011-01-01

    The logistic growth model with correlated additive and multiplicative Gaussian white noise is used to analyze tumor cell population. The effects of perfectly correlated and anti-correlated noise on the stationary properties of tumor cell population are studied. As in both cases the diffusion coefficient has zero point in real number field, some special features of the system are arisen. It is found that in both cases, the increase of the multiplicative noise intensity cause tumor cell extinction. In the perfectly anti-correlated case, the stationary probability distribution as a function of tumor cell population exhibit two extrema. (general)

  8. Analytic uncertainty and sensitivity analysis of models with input correlations

    Science.gov (United States)

    Zhu, Yueying; Wang, Qiuping A.; Li, Wei; Cai, Xu

    2018-03-01

    Probabilistic uncertainty analysis is a common means of evaluating mathematical models. In mathematical modeling, the uncertainty in input variables is specified through distribution laws. Its contribution to the uncertainty in model response is usually analyzed by assuming that input variables are independent of each other. However, correlated parameters are often happened in practical applications. In the present paper, an analytic method is built for the uncertainty and sensitivity analysis of models in the presence of input correlations. With the method, it is straightforward to identify the importance of the independence and correlations of input variables in determining the model response. This allows one to decide whether or not the input correlations should be considered in practice. Numerical examples suggest the effectiveness and validation of our analytic method in the analysis of general models. A practical application of the method is also proposed to the uncertainty and sensitivity analysis of a deterministic HIV model.

  9. Exact exchange-correlation potentials of singlet two-electron systems

    Science.gov (United States)

    Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

    2017-10-01

    We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

  10. 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).

  11. Correlation length estimation in a polycrystalline material model

    International Nuclear Information System (INIS)

    Simonovski, I.; Cizelj, L.

    2005-01-01

    This paper deals with the correlation length estimated from a mesoscopic model of a polycrystalline material. The correlation length can be used in some macroscopic material models as a material parameter that describes the internal length. It can be estimated directly from the strain and stress fields calculated from a finite-element model, which explicitly accounts for the selected mesoscopic features such as the random orientation, shape and size of the grains. A crystal plasticity material model was applied in the finite-element analysis. Different correlation lengths were obtained depending on the used set of crystallographic orientations. We determined that the different sets of crystallographic orientations affect the general level of the correlation length, however, as the external load is increased the behaviour of correlation length is similar in all the analyzed cases. The correlation lengths also changed with the macroscopic load. If the load is below the yield strength the correlation lengths are constant, and are slightly higher than the average grain size. The correlation length can therefore be considered as an indicator of first plastic deformations in the material. Increasing the load above the yield strength creates shear bands that temporarily increase the values of the correlation lengths calculated from the strain fields. With a further load increase the correlation lengths decrease slightly but stay above the average grain size. (author)

  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. Angular correlation of autoionization electrons and photons emitted from collisionally aligned atomic states

    International Nuclear Information System (INIS)

    Eichler, J.; Fritsch, W.

    1976-01-01

    The angular correlation of autoionization electrons or of photons ejected from collisionally aligned excited atoms is calculated assuming unpolarized beam and target, and polarization-insensitive detectors. Starting from the two-step hypothesis for the formation and decay of the intermediate excited atoms, the angular correlation is expressed in terms of the density matrix describing the excited system. Using the symmetries of the density matrix, a minimal set of independent matrix elements is given and the conditions for which a complete determination of this set is experimentally possible are discussed. For the case of electron emission, simple examples are pointed out in which the angular correlation is independent of the reduced Coulomb matrix elements describing the decay. (author)

  14. Connecting single-stock assessment models through correlated survival

    DEFF Research Database (Denmark)

    Albertsen, Christoffer Moesgaard; Nielsen, Anders; Thygesen, Uffe Høgsbro

    2017-01-01

    times. We propose a simple alternative. In three case studies each with two stocks, we improve the single-stock models, as measured by Akaike information criterion, by adding correlation in the cohort survival. To limit the number of parameters, the correlations are parameterized through...... the corresponding partial correlations. We consider six models where the partial correlation matrix between stocks follows a band structure ranging from independent assessments to complex correlation structures. Further, a simulation study illustrates the importance of handling correlated data sufficiently...... by investigating the coverage of confidence intervals for estimated fishing mortality. The results presented will allow managers to evaluate stock statuses based on a more accurate evaluation of model output uncertainty. The methods are directly implementable for stocks with an analytical assessment and do...

  15. Dynamic correlation of photo-excited electrons: Anomalous levels induced by light–matter coupling

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Xiankai [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Huai, Ping, E-mail: huaiping@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800 (China); Song, Bo, E-mail: bosong@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800 (China)

    2014-04-01

    Nonlinear light–matter coupling plays an important role in many aspects of modern physics, such as spectroscopy, photo-induced phase transition, light-based devices, light-harvesting systems, light-directed reactions and bio-detection. However, excited states of electrons are still unclear for nano-structures and molecules in a light field. Our studies unexpectedly present that light can induce anomalous levels in the electronic structure of a donor–acceptor nanostructure with the help of the photo-excited electrons transferring dynamically between the donor and the acceptor. Furthermore, the physics underlying is revealed to be the photo-induced dynamical spin–flip correlation among electrons. These anomalous levels can significantly enhance the electron current through the nanostructure. These findings are expected to contribute greatly to the understanding of the photo-excited electrons with dynamic correlations, which provides a push to the development and application of techniques based on photosensitive molecules and nanostructures, such as light-triggered molecular devices, spectroscopic analysis, bio-molecule detection, and systems for solar energy conversion.

  16. Theory of Correlated Pairs of Electrons Oscillating in Resonant Quantum States to Reach the Critical Temperature in a Metal

    OpenAIRE

    Aroche, Raúl Riera; Rosas-Cabrera, Rodrigo Arturo; Burgos, Rodrigo Arturo Rosas; Betancourt-Riera, René; Betancourt-Riera, Ricardo

    2017-01-01

    The formation of Correlated Electron Pairs Oscillating around the Fermi level in Resonant Quantum States (CEPO-RQS), when a metal is cooled to its critical temperature T=Tc, is studied. The necessary conditions for the existence of CEPO-RQS are analyzed. The participation of electron-electron interaction screened by an electron dielectric constant of the form proposed by Thomas Fermi is considered and a physical meaning for the electron-phonon-electron interaction in the formation of the CEPO...

  17. Unidimensional factor models imply weaker partial correlations than zero-order correlations.

    Science.gov (United States)

    van Bork, Riet; Grasman, Raoul P P P; Waldorp, Lourens J

    2018-06-01

    In this paper we present a new implication of the unidimensional factor model. We prove that the partial correlation between two observed variables that load on one factor given any subset of other observed variables that load on this factor lies between zero and the zero-order correlation between these two observed variables. We implement this result in an empirical bootstrap test that rejects the unidimensional factor model when partial correlations are identified that are either stronger than the zero-order correlation or have a different sign than the zero-order correlation. We demonstrate the use of the test in an empirical data example with data consisting of fourteen items that measure extraversion.

  18. Electron-photon angular correlation measurements for the 2 1P state of helium

    International Nuclear Information System (INIS)

    Slevin, J.; Porter, H.Q.; Eminyan, M.; Defrance, A.; Vassilev, G.

    1980-01-01

    Electron-photon angular correlations have been measured by detecting in delayed coincidence, electrons inelastically scattered from helium and photons emitted in decays from the 2 1 P state at incident electron energies of 60 and 80 eV. Analysis of the data yields values for the ratio lambda of the differential cross sections for magnetic sublevel excitations and the phase difference X between the corresponding probability amplitudes. The measurements extend over the angular range 10-120 0 of electron scattering angles. The present data are in good agreement with the experimental results of Hollywood et al, (J. Phys. B.; 12: 819 (1979)), and show a marked discrepancy at large scattering angles with the recent data of Steph and Golde. (Phys. Rev.; A in press (1980)). The experimental results are compared with some recent theories. (author)

  19. Correlated observations of intensified whistler waves and electron acceleration around the geostationary orbit

    International Nuclear Information System (INIS)

    Xiao Fuliang; He Zhaoguo; Tang Lijun; Zong Qiugang; Wang Chengrui; Su Zhenpeng

    2012-01-01

    We report correlated observations of enhanced whistler waves and energetic electron acceleration collected by multiple satellites specifically near the geostationary orbit during the 7–10 November 2004 superstorms, together with multi-site observations of ULF wave power measured on the ground. Energetic (>0.6 MeV) electron fluxes are found to increase significantly during the recovery phase, reaching a peak value by ∼100 higher than the prestorm level. In particular, such high electron flux corresponds to intensified whistler wave activities but to the weak ULF wave power. This result suggests that wave–particle interaction appears to be more important than inward radial diffusion in acceleration of outer radiation belt energetic electrons in this event, assisting to better understand the acceleration mechanism. (paper)

  20. Analysis of operating model of electronic invoice colombian Colombian electronic billing analysis of the operational model

    Directory of Open Access Journals (Sweden)

    Sérgio Roberto da Silva

    2016-06-01

    Full Text Available Colombia has been one of the first countries to introduce electronic billing process on a voluntary basis, from a traditional to a digital version. In this context, the article analyzes the electronic billing process implemented in Colombia and the advantages. Methodological research is applied, qualitative, descriptive and documentary; where the regulatory framework and the conceptualization of the model is identified; the process of adoption of electronic billing is analyzed, and finally the advantages and disadvantages of its implementation is analyzed. The findings indicate that the model applied in Colombia to issue an electronic billing in sending and receiving process, is not complex, but it requires a small adequate infrastructure and trained personnel to reach all sectors, especially the micro and business which is the largest business network in the country.

  1. Finite-Temperature Variational Monte Carlo Method for Strongly Correlated Electron Systems

    Science.gov (United States)

    Takai, Kensaku; Ido, Kota; Misawa, Takahiro; Yamaji, Youhei; Imada, Masatoshi

    2016-03-01

    A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in the imaginary-time formulation, starting from the infinite-temperature state that is well approximated by a small number of certain random initial states. Lower temperatures are progressively reached by the imaginary-time evolution. The algorithm follows the framework of the quantum transfer matrix and finite-temperature Lanczos methods, but we extend them to treat much larger system sizes without the negative sign problem by optimizing the truncated Hilbert space on the basis of the time-dependent variational principle (TDVP). This optimization algorithm is equivalent to the stochastic reconfiguration (SR) method that has been frequently used for the ground state to optimally truncate the Hilbert space. The obtained finite-temperature states allow an interpretation based on the thermal pure quantum (TPQ) state instead of the conventional canonical-ensemble average. Our method is tested for the one- and two-dimensional Hubbard models and its accuracy and efficiency are demonstrated.

  2. Correlations and polarization in electronic and atomic collisions and (e,2e) reactions

    International Nuclear Information System (INIS)

    Teubner, P.J.O.; Weigold, E.

    1992-01-01

    This volume contains the invited papers presented at the Sixth International Symposium on Correlations and Polarization in Electronic and Atomic collisions and (e,2e) Reactions held at Flinders University, Adelaide, Australia from 18-21 July, 1991. This symposium was a satellite meeting to the XVII International Conference on the Physics of Electronic and Atomic Collisions (ICPEAC) held in Brisbane, Australia. It follows a tradition of satellite meetings on (e,2e) collisions and on correlation and polarization in electronic and atomic collisions held in association with previous ICPEACs. The subject matter of this symposium covered that of the previous meeting at Hoboken, USA (1989) on correlation and polarization phenomena as well as that of the previous meeting at the University of Maryland (1989) on (e,2e) collisions. In addition it extended the scope to include some discussion of (e,3e), (γ,eγ) and (γ,2γ) coincidence measurements. The discussion of the current rapid advances in coincidence experiments, correlations and polarization measurements and related theoretical developments brought together 100 scientist from many countries with broad interdisciplinary backgrounds. The symposium stressed the common threads weaving through all these areas of research. (Author)

  3. 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

    The adiabatic connection fluctuation-dissipation theorem with the random phase approximation (RPA) has recently been applied with success to obtain correlation energies of a variety of chemical and solid state systems. The main merit of this approach is the improved description of dispersive forces...... 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...

  4. Modelling transport in single electron transistor

    International Nuclear Information System (INIS)

    Dinh Sy Hien; Huynh Lam Thu Thao; Le Hoang Minh

    2009-01-01

    We introduce a model of single electron transistor (SET). Simulation programme of SET is used as the exploratory tool in order to gain better understanding of process and device physics. This simulator includes a graphic user interface (GUI) in Matlab. The SET was simulated using GUI in Matlab to get current-voltage (I-V) characteristics. In addition, effects of device capacitance, bias, temperature on the I-V characteristics were obtained. In this work, we review the capabilities of the simulator of the SET. Typical simulations of the obtained I-V characteristics of the SET are presented.

  5. A Summary of Interfacial Heat Transfer Models and Correlations

    Energy Technology Data Exchange (ETDEWEB)

    Bae, Sung Won; Cho, Hyung Kyu; Lee, Young Jin; Kim, Hee Chul; Jung, Young Jong; Kim, K. D. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2007-10-15

    A long term project has been launched in October 2006 to develop a plant safety analysis code. 5 organizations are joining together for the harmonious coworking to build up the code. In this project, KAERI takes the charge of the building up the physical models and correlations about the transport phenomena. The momentum and energy transfer terms as well as the mass are surveyed from the RELAP5/MOD3, RELAP5-3D, CATHARE, and TRAC-M does. Also the recent papers are surveyed. Among these resources, most of the CATHARE models are based on their own experiment and test results. Thus, the CATHARE models are only used as the comparison purposes. In this paper, a summary of the models and the correlations about the interfacial heat transfer are represented. These surveyed models and correlations will be tested numerically and one correlation is selected finally.

  6. Correlation between biological activity and electron transferring of bovine liver catalase: Osmolytes effects

    International Nuclear Information System (INIS)

    Tehrani, H. Sepasi; Moosavi-Movahedi, A.A.; Ghourchian, H.

    2013-01-01

    Highlights: • Proline increases ET in Bovine Liver Catalase (BLC) whereas histidine decreases it. • Proline also increased the biological activity, whereas histidine decreased it. • Electron transferring and biological activity for BLC are directly correlated. • Proline causes favorable ET for BLC shown by positive E 1/2 (E°′) and negative ΔG. • Histidine makes ET unfavorable for BLC, manifested by E 1/2 (E°′) 0. -- Abstract: Catalase is a crucial antioxidant enzyme that protects life against detrimental effects of H 2 O 2 by disproportionating it into water and molecular oxygen. Effect of proline as a compatible and histidine as a non compatible osmolyte on the electron transferring and midpoint potential of catalase has been investigated. Proline increases the midpoint potential (ΔE m > 0), therefore causing the ΔG ET to be less positive and making the electron transfer reaction more facile whereas histidine decreases the E m (ΔE m ET , thereby rendering the electron transfer reaction less efficient. These results indicate the inhibitory effect of histidine evident by a −37% decrease in the cathodic peak current compared to 16% increase in the case of proline indicative of activation. The insight paves the tedious way towards our ultimate goal of elucidating a correlation between biological activity and electron transferring

  7. A model relating Eulerian spatial and temporal velocity correlations

    Science.gov (United States)

    Cholemari, Murali R.; Arakeri, Jaywant H.

    2006-03-01

    In this paper we propose a model to relate Eulerian spatial and temporal velocity autocorrelations in homogeneous, isotropic and stationary turbulence. We model the decorrelation as the eddies of various scales becoming decorrelated. This enables us to connect the spatial and temporal separations required for a certain decorrelation through the ‘eddy scale’. Given either the spatial or the temporal velocity correlation, we obtain the ‘eddy scale’ and the rate at which the decorrelation proceeds. This leads to a spatial separation from the temporal correlation and a temporal separation from the spatial correlation, at any given value of the correlation relating the two correlations. We test the model using experimental data from a stationary axisymmetric turbulent flow with homogeneity along the axis.

  8. Behaviour of the electron density near an impurity with exchange and correlation

    International Nuclear Information System (INIS)

    Adawi, I.; Godwin, V.E.

    1982-09-01

    The behaviour of the electron density n(r) and potential energy V(r) near an impurity of charge Z is studied in the linear response theory of metals with exchange and correlation. The leading two terms in nsub(odd)(r) and the first three terms in Vsub(odd)(r) are the same as in the Lindhard theory, but corrections appear in the higher terms of the odd powers expansions of these functions. In all quantum linear response theories, the derivative n'(0)=-2Zn 0 /a 0 where n 0 is the free electron gas density and a 0 is the Bohr radius. (author)

  9. K correlations and facet models in diffuse scattering

    NARCIS (Netherlands)

    Hoenders, B.J.; Jakeman, E.; Baltes, H.P.; Steinle, B.

    1979-01-01

    The angular intensity distribution of radiation scattered by a wide range of random media can be accounted for by assuming effective source amplitude correlations involving modified Bessel functions Kv. We investigate how such correlations can be derived from physical models of stochastic scattering

  10. Angular correlations of photons from solution diffraction at a free-electron laser encode molecular structure

    International Nuclear Information System (INIS)

    Mendez, Derek; Watkins, Herschel; Qiao, Shenglan; Raines, Kevin S.; Lane, Thomas J.

    2016-01-01

    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. Finally, 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.

  11. Model based design of electronic throttle control

    Science.gov (United States)

    Cherian, Fenin; Ranjan, Ashish; Bhowmick, Pathikrit; Rammohan, A.

    2017-11-01

    With the advent of torque based Engine Management Systems, the precise control and robust performance of the throttle body becomes a key factor in the overall performance of the vehicle. Electronic Throttle Control provides benefits such as improved air-fuel ratio for improving the vehicle performance and lower exhausts emissions to meet the stringent emission norms. Modern vehicles facilitate various features such as Cruise Control, Traction Control, Electronic Stability Program and Pre-crash systems. These systems require control over engine power without driver intervention, which is not possible with conventional mechanical throttle system. Thus these systems are integrated to function with the electronic throttle control. However, due to inherent non-linearities in the throttle body, the control becomes a difficult task. In order to eliminate the influence of this hysteresis at the initial operation of the butterfly valve, a control to compensate the shortage must be added to the duty required for starting throttle operation when the initial operation is detected. Therefore, a lot of work is being done in this field to incorporate the various nonlinearities to achieve robust control. In our present work, the ETB was tested to verify the working of the system. Calibration of the TPS sensors was carried out in order to acquire accurate throttle opening angle. The response of the calibrated system was then plotted against a step input signal. A linear model of the ETB was prepared using Simulink and its response was compared with the experimental data to find out the initial deviation of the model from the actual system. To reduce this deviation, non-linearities from existing literature were introduced to the system and a response analysis was performed to check the deviation from the actual system. Based on this investigation, an introduction of a new nonlinearity parameter can be used in future to reduce the deviation further making the control of the ETB more

  12. Modeling ion sensing in molecular electronics

    International Nuclear Information System (INIS)

    Chen, Caroline J.; Smeu, Manuel; Ratner, Mark A.

    2014-01-01

    We examine the ability of molecules to sense ions by measuring the change in molecular conductance in the presence of such charged species. The detection of protons (H + ), alkali metal cations (M + ), calcium ions (Ca 2+ ), and hydronium ions (H 3 O + ) is considered. Density functional theory (DFT) is used within the Keldysh non-equilibrium Green's function framework (NEGF) to model electron transport properties of quinolinedithiol (QDT, C 9 H 7 NS 2 ), bridging Al electrodes. The geometry of the transport region is relaxed with DFT. The transport properties of the device are modeled with NEGF-DFT to determine if this device can distinguish among the M + + QDT species containing monovalent cations, where M + = H + , Li + , Na + , or K + . Because of the asymmetry of QDT in between the two electrodes, both positive and negative biases are considered. The electron transmission function and conductance properties are simulated for electrode biases in the range from −0.5 V to 0.5 V at increments of 0.1 V. Scattering state analysis is used to determine the molecular orbitals that are the main contributors to the peaks in the transmission function near the Fermi level of the electrodes, and current-voltage relationships are obtained. The results show that QDT can be used as a proton detector by measuring transport through it and can conceivably act as a pH sensor in solutions. In addition, QDT may be able to distinguish among different monovalent species. This work suggests an approach to design modern molecular electronic conductance sensors with high sensitivity and specificity using well-established quantum chemistry

  13. Modeling of electron time variations in the radiation belts

    International Nuclear Information System (INIS)

    Chan, K.W.; Teague, M.J.; Schofield, N.J.; Vette, J.I.

    1979-01-01

    A review of the temporal variation in the trapped electron population of the inner and outer radiation zones is presented. Techniques presently used for modeling these zones are discussed and their deficiencies identified. An intermediate region is indicated between the zones in which the present modeling techniques are inadequate due to the magnitude and frequency of magnetic storms. Future trends are examined, and it is suggested that modeling of individual magnetic storms may be required in certain L bands. An analysis of seven magnetic storms is presented, establishing the independence of the depletion time of the storm flux and the storm magnitude. Provisional correlation between the storm magnitude and the Dst index is demonstrated

  14. A correlation electron cyclotron emission diagnostic and the importance of multifield fluctuation measurements for testing nonlinear gyrokinetic turbulence simulations.

    Science.gov (United States)

    White, A E; Schmitz, L; Peebles, W A; Carter, T A; Rhodes, T L; Doyle, E J; Gourdain, P A; Hillesheim, J C; Wang, G; Holland, C; Tynan, G R; Austin, M E; McKee, G R; Shafer, M W; Burrell, K H; Candy, J; DeBoo, J C; Prater, R; Staebler, G M; Waltz, R E; Makowski, M A

    2008-10-01

    A correlation electron cyclotron emission (CECE) diagnostic has been used to measure local, turbulent fluctuations of the electron temperature in the core of DIII-D plasmas. This paper describes the hardware and testing of the CECE diagnostic and highlights the importance of measurements of multifield fluctuation profiles for the testing and validation of nonlinear gyrokinetic codes. The process of testing and validating such codes is critical for extrapolation to next-step fusion devices. For the first time, the radial profiles of electron temperature and density fluctuations are compared to nonlinear gyrokinetic simulations. The CECE diagnostic at DIII-D uses correlation radiometry to measure the rms amplitude and spectrum of the electron temperature fluctuations. Gaussian optics are used to produce a poloidal spot size with w(o) approximately 1.75 cm in the plasma. The intermediate frequency filters and the natural linewidth of the EC emission determine the radial resolution of the CECE diagnostic, which can be less than 1 cm. Wavenumbers resolved by the CECE diagnostic are k(theta) < or = 1.8 cm(-1) and k(r) < or = 4 cm(-1), relevant for studies of long-wavelength turbulence associated with the trapped electron mode and the ion temperature gradient mode. In neutral beam heated L-mode plasmas, core electron temperature fluctuations in the region 0.5 < r/a < 0.9, increase with radius from approximately 0.5% to approximately 2%, similar to density fluctuations that are measured simultaneously with beam emission spectroscopy. After incorporating "synthetic diagnostics" to effectively filter the code output, the simulations reproduce the characteristics of the turbulence and transport at one radial location r/a = 0.5, but not at a second location, r/a = 0.75. These results illustrate that measurements of the profiles of multiple fluctuating fields can provide a significant constraint on the turbulence models employed by the code.

  15. Correlation-regression model for physico-chemical quality of ...

    African Journals Online (AJOL)

    abusaad

    areas, suggesting that groundwater quality in urban areas is closely related with land use ... the ground water, with correlation and regression model is also presented. ...... WHO (World Health Organization) (1985). Health hazards from nitrates.

  16. Flexible Bayesian Dynamic Modeling of Covariance and Correlation Matrices

    KAUST Repository

    Lan, Shiwei; Holbrook, Andrew; Fortin, Norbert J.; Ombao, Hernando; Shahbaba, Babak

    2017-01-01

    Modeling covariance (and correlation) matrices is a challenging problem due to the large dimensionality and positive-definiteness constraint. In this paper, we propose a novel Bayesian framework based on decomposing the covariance matrix

  17. Electron-muon correlation as a new probe of strongly interacting quark-gluon plasma

    International Nuclear Information System (INIS)

    Akamatsu, Yukinao; Hatsuda, Tetsuo; Hirano, Tetsufumi

    2009-01-01

    As a new and clean probe to the strongly interacting quark-gluon plasma (sQGP), we propose an azimuthal correlation of an electron and a muon that originate from the semileptonic decay of charm and bottom quarks. By solving the Langevin equation for the heavy quarks under the hydrodynamic evolution of the hot plasma, we show that substantial quenching of the away-side peak in the electron-muon correlation can be seen if the sQGP drag force acting on heavy quarks is large enough as suggested from the gauge/gravity correspondence. The effect could be detected in high-energy heavy ion collisions at the Relativistic Heavy Ion Collider and the Large Hadron Collider.

  18. Free energy correlation of rate constants for electron transfer between organic systems in aqueous solutions

    Energy Technology Data Exchange (ETDEWEB)

    Meisel, D

    1975-07-15

    Recent experimental data concerning the rate constants for electron transfer reactions of organic systems in aqueous solutions and their equilibrium constants is examined for possible correlation. The data is correlated quite well by the Marcus theory, if a reorganization parameter, lambda, of 18 kcal/mole is used. Assuming that the only contribution to lambda is the free energy of rearrangement of the water molecules, an effective radius of 5 A for the reacting entities is estimated. For the zero free energy change reaction, i.e., electron exchange between a radical ion and its parent molecule, a rate constant of about 5 X 10/sup 7/ M/sup -1/ s/sup -1/ is predicted. (auth)

  19. One-Body Potential Theory of Molecules and Solids Modified Semiempirically for Electron Correlation

    International Nuclear Information System (INIS)

    March, N.H.

    2010-08-01

    The study of Cordero, March and Alonso (CMA) for four spherical atoms, Be,Ne,Mg and Ar, semiempirically fine-tunes the Hartree-Fock (HF) ground-state electron density by inserting the experimentally determined ionization potentials. The present Letter, first of all, relates this approach to the very recent work of Bartlett 'towards an exact correlated orbital theory for electrons'. Both methods relax the requirement of standard DFT that a one-body potential shall generate the exact ground-state density, though both work with high quality approximations. Unlike DFT, the CMA theory uses a modified HF non-local potential. It is finally stressed that this potential generates also an idempotent Dirac density matrix. The CMA approach is thereby demonstrated to relate, albeit approximately, to the DFT exchange-correlation potential. (author)

  20. 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.

  1. Electron correlation in molecules: concurrent computation Many-Body Perturbation Theory (ccMBPT) calculations using macrotasking on the NEC SX-3/44 computer

    International Nuclear Information System (INIS)

    Moncrieff, D.; Wilson, S.

    1992-06-01

    The ab initio determination of the electronic structure of molecules is a many-fermion problem involving the approximate description of the motion of the electrons in the field of fixed nuclei. It is an area of research which demands considerable computational resources but having enormous potential in fields as diverse as interstellar chemistry and drug design, catalysis and solid state chemistry, molecular biology and environmental chemistry. Electronic structure calculations almost invariably divide into two main stages: the approximate solution of an independent electron model, in which each electron moves in the average field created by the other electrons in the system, and then, the more computationally demanding determination of a series of corrections to this model, the electron correlation effects. The many-body perturbation theory expansion affords a systematic description of correlation effects, which leads directly to algorithms which are suitable for concurrent computation. We term this concurrent computation Many-Body Perturbation Theory (ccMBPT). The use of a dynamic load balancing technique on the NEC SX-3/44 computer in electron correlation calculations is investigated for the calculation of the most demanding energy component in the most accurate of contemporary ab initio studies. An application to the ground state of the nitrogen molecule is described. We also briefly discuss the extent to which the calculation of the dominant corrections to such studies can be rendered computationally tractable by exploiting both the vector processing and parallel processor capabilities of the NEC SX-3/44 computer. (author)

  2. Applications and limitations of electron correlation microscopy to study relaxation dynamics in supercooled liquids

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Pei; He, Li [Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI 53706 (United States); Besser, Matthew F. [Materials Science and Engineering, Ames Laboratory, Iowa State University, Ames, IA 50011 (United States); Liu, Ze; Schroers, Jan [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, CT 06511 (United States); Kramer, Matthew J. [Materials Science and Engineering, Ames Laboratory, Iowa State University, Ames, IA 50011 (United States); Voyles, Paul M., E-mail: paul.voyles@wisc.edu [Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI 53706 (United States)

    2017-07-15

    Electron correlation microscopy (ECM) is a way to measure structural relaxation times, τ, of liquids with nanometer-scale spatial resolution using coherent electron scattering equivalent of photon correlation spectroscopy. We have applied ECM with a 3.5 nm diameter probe to Pt{sub 57.5}Cu{sub 14.7}Ni{sub 5.3}P{sub 22.5} amorphous nanorods and Pd{sub 40}Ni{sub 40}P{sub 20} bulk metallic glass (BMG) heated inside the STEM into the supercooled liquid region. These data demonstrate that the ECM technique is limited by the characteristics of the time series, which must be at least 40τ to obtain a well-converged correlation function g{sub 2}(t), and the time per frame, which must be less than 0.1τ to obtain sufficient sampling. A high-speed direct electron camera enables fast acquisition and affords reliable g{sub 2}(t) data even with low signal per frame. - Highlights: • Electron Correlation Microscopy (ECM) technique was applied to measure structural relaxation times of supercooled liquids in metallic glass. • In Pt{sub 57.5}Cu{sub 14.7}Ni{sub 5.3}P{sub 22.5} nanowire, τ and β decreases over the measured supercooled liquid regime. • In Pd{sub 40}Ni{sub 40}P{sub 20} bulk alloy, τ decreases from T{sub g}+28 °C to T{sub g}+48 °C, then increases as the temperature approaches T{sub x}. • ECM experiment requires a length of time series at least 40 times the characteristic relaxation time and a time per diffraction pattern at most 0.1 times the relaxation time.

  3. Diagrammatic Representation of Electronic Correlations in Photoionization Process: Application to Scandium

    International Nuclear Information System (INIS)

    Liu Mengmeng; Ma Xiaoguang

    2011-01-01

    The conversion rules under which an algebraic expression can be obtained from a corresponding photoionization Goldstone diagram have been given systematically in the present work. The electronic correlations in the photoionization processes then could be studied diagrammatically. The application to atomic scandium shows that the present theoretical scheme can give reasonable photoionization cross sections, which agree well with the experimental results. (atomic and molecular physics)

  4. Correlative Light and Electron Microscopy (CLEM) and its applications in infectious disease

    Science.gov (United States)

    2016-05-20

    has been shown to handle OsO4 fixation by withstanding standard EM processing concentrations of 1% [29]. A great utility of FPs is the endogenous...Development of imaging techniques to study the pathogenesis of biosafety level 2/3 infectious agents. Pathog Dis, 2014. 72(3): p. 167-73. 3. Sridhar...3): p. 397-406. 32. Johnson, E., et al., Correlative in-resin super-resolution and electron microscopy using standard fluorescent proteins. Sci Rep

  5. 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.

  6. Correlation effects on spin-polarized electron-hole quantum bilayer

    Energy Technology Data Exchange (ETDEWEB)

    Saini, L. K., E-mail: drlalitsaini75@gmail.com; Sharma, R. O., E-mail: sharmarajesh0387@gmail.com [Department of Applied Physics, S. V. National Institute of Technology, Surat – 395 007 (India); Nayak, Mukesh G. [Department of Physics, Silvassa College (Silvassa Institute of Higher Learning), Silvassa 396 230 (India)

    2016-05-06

    We present a numerical calculation for the intra- and interlayer pair-correlation functions, g{sub ll’}(r), of spin-polarized electron-hole quantum bilayers at zero temperature. The calculations of g{sub ll’}(r) are performed by including electron correlations within the dynamical version of the self-consistent mean-field approximation of Singwi, Tosi, Land and Sjölander (qSTLS). Our study reveals that the critical layer density decreases (increases) due to the inclusion of finite width (mass-asymmetry) effect during the phase-transition from charge-density wave to Wigner crystal ground-state by yielding the pronounced oscillatory behavior ing{sub ll}(r). The results are compared with recent findings of spin-polarized electron-hole quantum bilayers with mass-symmetry and zero width effects. To highlight the importance of dynamical character of correlations, we have also compared our results with the STLS results.

  7. Coherent electron-correlation compatible with random atom stacking in amorphous Ce-Ru alloys

    International Nuclear Information System (INIS)

    Homma, Yoshiya; Sumiyama, Kenji; Yamauchi, Hiroshi; Suzuki, Kenji

    1997-01-01

    The amorphous Ce-Ru alloys produced by the sputtering technique show the following distinct behaviors at low temperatures. The electronic specific heat coefficient rapidly increases below 5 K for Ce-19 and 42 at.%Ru alloys with decreasing temperature, T, (a heavy fermion behavior). The electrical resistivity displays -logT dependence at T > 40 K (an incoherent or impurity Kondo effect). Is slightly decreases at T < 30 K for Ce-19 and 42 at.%Ru alloys (a coherent Kondo effect), while it abruptly decreases at 2.5 K for 82 at.%Ru (a superconducting phenomenon). These coherent states may originate from the strong mixing and correlation of 4f-electrons and conduction-electrons even in the random alloy system. (author)

  8. aCORN: An experiment to measure the electron-antineutrino correlation in neutron decay

    Energy Technology Data Exchange (ETDEWEB)

    Wietfeldt, F.E., E-mail: few@tulane.ed [Department of Physics, Tulane University, New Orleans, LA 70118 (United States); Byrne, J. [University of Sussex (United Kingdom); Collett, B. [Physics Department, Hamilton College, Clinton, NY 13323 (United States); Dewey, M.S. [National Institute of Standards and Technology, Gaithersburg, MD 20899 (United States); Jones, G.L. [Physics Department, Hamilton College, Clinton, NY 13323 (United States); Komives, A. [Physics Department, DePauw University, Greencastle, IN 46135 (United States); Laptev, A. [Department of Physics, Tulane University, New Orleans, LA 70118 (United States); Nico, J.S. [National Institute of Standards and Technology, Gaithersburg, MD 20899 (United States); Noid, G.; Stephenson, E.J. [Indiana University Cyclotron Facility, Bloomington, IN 47408 (United States); Stern, I.; Trull, C. [Department of Physics, Tulane University, New Orleans, LA 70118 (United States); Yerozolimsky, B.G. [Physics Department, Harvard University, Cambridge, MA 02139 (United States)

    2009-12-11

    The aCORN experiment is designed to make a precision (<1%) measurement of the electron-antineutrino angular correlation (a-coefficient) in neutron beta decay. It uses a new method proposed in 1996 by Yerozolimsky and Mostovoy. Electrons and recoil protons from neutron decay in a cold beam are detected in coincidence. The momenta of the particles are selected so that the protons form two kinematically distinct time-of-flight groups as a function of electron energy. The count rate asymmetry in these two groups is proportional to the a-coefficient. Precision spectroscopy of the protons is not required. The apparatus is currently under construction. It will be integrated and tested at the Indiana University Cyclotron Facility (IUCF) and then moved to the NIST Center for Neutron Research for the initial physics run.

  9. Determining extreme parameter correlation in ground water models

    DEFF Research Database (Denmark)

    Hill, Mary Cole; Østerby, Ole

    2003-01-01

    can go undetected even by experienced modelers. Extreme parameter correlation can be detected using parameter correlation coefficients, but their utility depends on the presence of sufficient, but not excessive, numerical imprecision of the sensitivities, such as round-off error. This work...... investigates the information that can be obtained from parameter correlation coefficients in the presence of different levels of numerical imprecision, and compares it to the information provided by an alternative method called the singular value decomposition (SVD). Results suggest that (1) calculated...... correlation coefficients with absolute values that round to 1.00 were good indicators of extreme parameter correlation, but smaller values were not necessarily good indicators of lack of correlation and resulting unique parameter estimates; (2) the SVD may be more difficult to interpret than parameter...

  10. Weak diffusion limits of dynamic conditional correlation models

    DEFF Research Database (Denmark)

    Hafner, Christian M.; Laurent, Sebastien; Violante, Francesco

    The properties of dynamic conditional correlation (DCC) models are still not entirely understood. This paper fills one of the gaps by deriving weak diffusion limits of a modified version of the classical DCC model. The limiting system of stochastic differential equations is characterized...... by a diffusion matrix of reduced rank. The degeneracy is due to perfect collinearity between the innovations of the volatility and correlation dynamics. For the special case of constant conditional correlations, a non-degenerate diffusion limit can be obtained. Alternative sets of conditions are considered...

  11. Electronic structure calculations of atomic transport properties in uranium dioxide: influence of strong correlations

    International Nuclear Information System (INIS)

    Dorado, B.

    2010-09-01

    Uranium dioxide UO 2 is the standard nuclear fuel used in pressurized water reactors. During in-reactor operation, the fission of uranium atoms yields a wide variety of fission products (FP) which create numerous point defects while slowing down in the material. Point defects and FP govern in turn the evolution of the fuel physical properties under irradiation. In this study, we use electronic structure calculations in order to better understand the fuel behavior under irradiation. In particular, we investigate point defect behavior, as well as the stability of three volatile FP: iodine, krypton and xenon. In order to take into account the strong correlations of uranium 5f electrons in UO 2 , we use the DFT+U approximation, based on the density functional theory. This approximation, however, creates numerous metastable states which trap the system and induce discrepancies in the results reported in the literature. To solve this issue and to ensure the ground state is systematically approached as much as possible, we use a method based on electronic occupancy control of the correlated orbitals. We show that the DFT+U approximation, when used with electronic occupancy control, can describe accurately point defect and fission product behavior in UO 2 and provide quantitative information regarding point defect transport properties in the oxide fuel. (author)

  12. 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...

  13. Gaussian graphical modeling reveals specific lipid correlations in glioblastoma cells

    Science.gov (United States)

    Mueller, Nikola S.; Krumsiek, Jan; Theis, Fabian J.; Böhm, Christian; Meyer-Bäse, Anke

    2011-06-01

    Advances in high-throughput measurements of biological specimens necessitate the development of biologically driven computational techniques. To understand the molecular level of many human diseases, such as cancer, lipid quantifications have been shown to offer an excellent opportunity to reveal disease-specific regulations. The data analysis of the cell lipidome, however, remains a challenging task and cannot be accomplished solely based on intuitive reasoning. We have developed a method to identify a lipid correlation network which is entirely disease-specific. A powerful method to correlate experimentally measured lipid levels across the various samples is a Gaussian Graphical Model (GGM), which is based on partial correlation coefficients. In contrast to regular Pearson correlations, partial correlations aim to identify only direct correlations while eliminating indirect associations. Conventional GGM calculations on the entire dataset can, however, not provide information on whether a correlation is truly disease-specific with respect to the disease samples and not a correlation of control samples. Thus, we implemented a novel differential GGM approach unraveling only the disease-specific correlations, and applied it to the lipidome of immortal Glioblastoma tumor cells. A large set of lipid species were measured by mass spectrometry in order to evaluate lipid remodeling as a result to a combination of perturbation of cells inducing programmed cell death, while the other perturbations served solely as biological controls. With the differential GGM, we were able to reveal Glioblastoma-specific lipid correlations to advance biomedical research on novel gene therapies.

  14. Jovian electron bursts: Correlation with the interplanetary field direction and hydromagnetic waves

    International Nuclear Information System (INIS)

    Smith, E.J.; Tsurutani, B.T.; Chenette, D.L.; Conlon, T.F.; Simpson, J.A.

    1976-01-01

    The bursts of relativistic electrons detected on Pioneer 10 upstream from Jupiter and within 400r/subj/ of the planet have been found to be correlated with the interplanetary magnetic field. In the three examples upon which this study is based, during the month prior to the Pioneer 10 encounter, electrons with energies between 3 and 6 MeV escaping from Jupiter's magnetosphere were observed only when the interplanetary magnetic field was along the Jupiter-spacecraft line. In addition, large-amplitude interplanetary waves with characteristic periods of 10 min were observed and found to be well correlated with intervals during which the field was along the Jupiter-spacecraft line. Abrupt changes in the field away from the preferred direction caused equally abrupt terminations of the waves with an accompanying reduction in the electron flux. These results are consistent with propagation of the electrons from Jupiter to Pioneer along, rather than across, the magnetic field lines. The direction of the interplanetary magnetic field is apparently not affected by the electron bursts or by other particles from Jupiter. The average Parker spiral direction is clear with no enhancement in the Jupiter-spacecraft direction. Two alternative possibilities are considered for the origin of the waves. If they were generated near Jupiter, they would have to propagate to the spacecraft in the whistler mode. The expected attenuation of these waves over distances of several hundred r/subj/ an their long travel times make this explanation unattractive. Alternatively, hydromagnetic wave generation by Jovian charged particles, presumably the relativistic electrons themselves, as they travel upstream, appears to be an attractive explanation

  15. Structural predictions for Correlated Electron Materials Using the Functional Dynamical Mean Field Theory Approach

    Science.gov (United States)

    Haule, Kristjan

    2018-04-01

    The Dynamical Mean Field Theory (DMFT) in combination with the band structure methods has been able to address reach physics of correlated materials, such as the fluctuating local moments, spin and orbital fluctuations, atomic multiplet physics and band formation on equal footing. Recently it is getting increasingly recognized that more predictive ab-initio theory of correlated systems needs to also address the feedback effect of the correlated electronic structure on the ionic positions, as the metal-insulator transition is almost always accompanied with considerable structural distortions. We will review recently developed extension of merger between the Density Functional Theory (DFT) and DMFT method, dubbed DFT+ embedded DMFT (DFT+eDMFT), whichsuccessfully addresses this challenge. It is based on the stationary Luttinger-Ward functional to minimize the numerical error, it subtracts the exact double-counting of DFT and DMFT, and implements self-consistent forces on all atoms in the unit cell. In a few examples, we will also show how the method elucidated the important feedback effect of correlations on crystal structure in rare earth nickelates to explain the mechanism of the metal-insulator transition. The method showed that such feedback effect is also essential to understand the dynamic stability of the high-temperature body-centered cubic phase of elemental iron, and in particular it predicted strong enhancement of the electron-phonon coupling over DFT values in FeSe, which was very recently verified by pioneering time-domain experiment.

  16. Imaginary time density-density correlations for two-dimensional electron gases at high density

    Energy Technology Data Exchange (ETDEWEB)

    Motta, M.; Galli, D. E. [Dipartimento di Fisica, Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); Moroni, S. [IOM-CNR DEMOCRITOS National Simulation Center and SISSA, Via Bonomea 265, 34136 Trieste (Italy); Vitali, E. [Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795 (United States)

    2015-10-28

    We evaluate imaginary time density-density correlation functions for two-dimensional homogeneous electron gases of up to 42 particles in the continuum using the phaseless auxiliary field quantum Monte Carlo method. We use periodic boundary conditions and up to 300 plane waves as basis set elements. We show that such methodology, once equipped with suitable numerical stabilization techniques necessary to deal with exponentials, products, and inversions of large matrices, gives access to the calculation of imaginary time correlation functions for medium-sized systems. We discuss the numerical stabilization techniques and the computational complexity of the methodology and we present the limitations related to the size of the systems on a quantitative basis. We perform the inverse Laplace transform of the obtained density-density correlation functions, assessing the ability of the phaseless auxiliary field quantum Monte Carlo method to evaluate dynamical properties of medium-sized homogeneous fermion systems.

  17. 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...

  18. Combination of Wavefunction and Density Functional Approximations for Describing Electronic Correlation

    Science.gov (United States)

    Garza, Alejandro J.

    Perhaps the most important approximations to the electronic structure problem in quantum chemistry are those based on coupled cluster and density functional theories. Coupled cluster theory has been called the ``gold standard'' of quantum chemistry due to the high accuracy that it achieves for weakly correlated systems. Kohn-Sham density functionals based on semilocal approximations are, without a doubt, the most widely used methods in chemistry and material science because of their high accuracy/cost ratio. The root of the success of coupled cluster and density functionals is their ability to efficiently describe the dynamic part of the electron correlation. However, both traditional coupled cluster and density functional approximations may fail catastrophically when substantial static correlation is present. This severely limits the applicability of these methods to a plethora of important chemical and physical problems such as, e.g., the description of bond breaking, transition states, transition metal-, lanthanide- and actinide-containing compounds, and superconductivity. In an attempt to tackle this problem, nonstandard (single-reference) coupled cluster-based techniques that aim to describe static correlation have been recently developed: pair coupled cluster doubles (pCCD) and singlet-paired coupled cluster doubles (CCD0). The ability to describe static correlation in pCCD and CCD0 comes, however, at the expense of important amounts of dynamic correlation so that the high accuracy of standard coupled cluster becomes unattainable. Thus, the reliable and efficient description of static and dynamic correlation in a simultaneous manner remains an open problem for quantum chemistry and many-body theory in general. In this thesis, different ways to combine pCCD and CCD0 with density functionals in order to describe static and dynamic correlation simultaneously (and efficiently) are explored. The combination of wavefunction and density functional methods has a long

  19. Higher genus correlators from the hermitian one-matrix model

    International Nuclear Information System (INIS)

    Ambjoern, J.; Chekhov, L.; Makeenko, Yu.

    1992-01-01

    We develop an iterative algorithm for the genus expansion of the hermitian NxN one-matrix model (is the Penner model in an external field). By introducing moments of the external field, we prove that the genus g contribution to the m-loop correlator depends only on 3g-2+m lower moments (3g-2 for the partition function). We present the explicit results for the partition function and the one-loop correlator in genus one. We compare the correlators for the hermitian one-matrix model with those at zero momenta for c=1 CFT and show an agreement of the one-loop correlators for genus zero. (orig.)

  20. Spreading of correlations in the Falicov-Kimball model

    Science.gov (United States)

    Herrmann, Andreas J.; Antipov, Andrey E.; Werner, Philipp

    2018-04-01

    We study dynamical properties of the one- and two-dimensional Falicov-Kimball model using lattice Monte Carlo simulations. In particular, we calculate the spreading of charge correlations in the equilibrium model and after an interaction quench. The results show a reduction of the light-cone velocity with interaction strength at low temperature, while the phase velocity increases. At higher temperature, the initial spreading is determined by the Fermi velocity of the noninteracting system and the maximum range of the correlations decreases with increasing interaction strength. Charge order correlations in the disorder potential enhance the range of the correlations. We also use the numerically exact lattice Monte Carlo results to benchmark the accuracy of equilibrium and nonequilibrium dynamical cluster approximation calculations. It is shown that the bias introduced by the mapping to a periodized cluster is substantial, and that from a numerical point of view, it is more efficient to simulate the lattice model directly.

  1. Multidisciplinary Modelling Tools for Power Electronic Circuits

    DEFF Research Database (Denmark)

    Bahman, Amir Sajjad

    in reliability assessment of power modules, a three-dimensional lumped thermal network is proposed to be used for fast, accurate and detailed temperature estimation of power module in dynamic operation and different boundary conditions. Since an important issue in the reliability of power electronics...... environment to be used for optimization of cooling system layout with respect to thermal resistance and pressure drop reductions. Finally extraction of electrical parasitics in the multi-chip power modules will be investigated. As the switching frequency of power devices increases, the size of passive...... components are reduced considerably that leads to increase of power density and cost reduction. However, electrical parasitics become more challenging with increasing the switching frequency and paralleled chips in the integrated and denser packages. Therefore, electrical parasitic models are analyzed based...

  2. Quantum criticality around metal-insulator transitions of strongly correlated electron systems

    Science.gov (United States)

    Misawa, Takahiro; Imada, Masatoshi

    2007-03-01

    Quantum criticality of metal-insulator transitions in correlated electron systems is shown to belong to an unconventional universality class with violation of the Ginzburg-Landau-Wilson (GLW) scheme formulated for symmetry breaking transitions. This unconventionality arises from an emergent character of the quantum critical point, which appears at the marginal point between the Ising-type symmetry breaking at nonzero temperatures and the topological transition of the Fermi surface at zero temperature. We show that Hartree-Fock approximations of an extended Hubbard model on square lattices are capable of such metal-insulator transitions with unusual criticality under a preexisting symmetry breaking. The obtained universality is consistent with the scaling theory formulated for Mott transitions and with a number of numerical results beyond the mean-field level, implying that preexisting symmetry breaking is not necessarily required for the emergence of this unconventional universality. Examinations of fluctuation effects indicate that the obtained critical exponents remain essentially exact beyond the mean-field level. It further clarifies the whole structure of singularities by a unified treatment of the bandwidth-control and filling-control transitions. Detailed analyses of the criticality, containing diverging carrier density fluctuations around the marginal quantum critical point, are presented from microscopic calculations and reveal the nature as quantum critical “opalescence.” The mechanism of emerging marginal quantum critical point is ascribed to a positive feedback and interplay between the preexisting gap formation present even in metals and kinetic energy gain (loss) of the metallic carrier. Analyses of crossovers between GLW type at nonzero temperature and topological type at zero temperature show that the critical exponents observed in (V,Cr)2O3 and κ-ET -type organic conductors provide us with evidence for the existence of the present marginal

  3. 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.)

  4. 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.

  5. [Theoretical studies of dynamics and correlations in heavy electron materials:]: Progress report, August 15, 1987-August 15, 1988

    International Nuclear Information System (INIS)

    1988-01-01

    This paper discusses progress in heavy electron research and high temperature superconductivity research. Particular topics discussed are: quadrupolar Kondo effect; coherence in the Anderson Lattice; Hall effect in heavy electron systems, suppression of supeconductivity by disorder in strongly correlated electronic materials; and charge transfer mechanisms for high temperature superconductivity

  6. The Utilization of Spin Polarized Photoelectron Spectroscopy as a Probe of Electron Correlation with an Ultimate Goal of Pu

    International Nuclear Information System (INIS)

    Tobin, James; Yu, Sung; Chung, Brandon; Morton, Simon; Komesu, Takashi; Waddill, George

    2008-01-01

    We are developing the technique of spin-polarized photoelectron spectroscopy as a probe of electron correlation with the ultimate goal of resolving the Pu electronic structure controversy. Over the last several years, we have demonstrated the utility of spin polarized photoelectron spectroscopy for determining the fine details of the electronic structure in complex systems such as those shown in the paper.

  7. Nicotine and Carbonyl Emissions From Popular Electronic Cigarette Products: Correlation to Liquid Composition and Design Characteristics.

    Science.gov (United States)

    El-Hellani, Ahmad; Salman, Rola; El-Hage, Rachel; Talih, Soha; Malek, Nathalie; Baalbaki, Rima; Karaoghlanian, Nareg; Nakkash, Rima; Shihadeh, Alan; Saliba, Najat A

    2018-01-05

    Available in hundreds of device designs and thousands of flavors, electronic cigarette (ECIG) may have differing toxicant emission characteristics. This study assesses nicotine and carbonyl yields in the most popular brands in the U.S. market. These products included disposable, prefilled cartridge, and tank-based ECIGs. Twenty-seven ECIG products of 10 brands were procured and their power outputs were measured. The e-liquids were characterized for pH, nicotine concentration, propylene glycol/vegetable glycerin (PG/VG) ratio, and water content. Aerosols were generated using a puffing machine and nicotine and carbonyls were, respectively, quantified using gas chromatograph and high-performance liquid chromatography. A multiregression model was used to interpret the data. Nicotine yields varied from 0.27 to 2.91 mg/15 puffs, a range corresponding to the nicotine yield of less than 1 to more than 3 combustible cigarettes. Nicotine yield was highly correlated with ECIG type and brand, liquid nicotine concentration, and PG/VG ratio, and to a lower significance with electrical power, but not with pH and water content. Carbonyls, including the carcinogen formaldehyde, were detected in all ECIG aerosols, with total carbonyl concentrations ranging from 3.72 to 48.85 µg/15 puffs. Unlike nicotine, carbonyl concentrations were mainly correlated with power. In 15 puffs, some ECIG devices emit nicotine quantities that exceed those of tobacco cigarettes. Nicotine emissions vary widely across products but carbonyl emissions showed little variations. In spite of that ECIG users are exposed to toxicologically significant levels of carbonyl compounds, especially formaldehyde. Regression analysis showed the importance of design and e-liquid characteristics as determinants of nicotine and carbonyl emissions. Periodic surveying of characteristics of ECIG products available in the marketplace is valuable for understanding population-wide changes in ECIG use patterns over time. © The

  8. Modeling correlated bursts by the bursty-get-burstier mechanism

    Science.gov (United States)

    Jo, Hang-Hyun

    2017-12-01

    Temporal correlations of time series or event sequences in natural and social phenomena have been characterized by power-law decaying autocorrelation functions with decaying exponent γ . Such temporal correlations can be understood in terms of power-law distributed interevent times with exponent α and/or correlations between interevent times. The latter, often called correlated bursts, has recently been studied by measuring power-law distributed bursty trains with exponent β . A scaling relation between α and γ has been established for the uncorrelated interevent times, while little is known about the effects of correlated interevent times on temporal correlations. In order to study these effects, we devise the bursty-get-burstier model for correlated bursts, by which one can tune the degree of correlations between interevent times, while keeping the same interevent time distribution. We numerically find that sufficiently strong correlations between interevent times could violate the scaling relation between α and γ for the uncorrelated case. A nontrivial dependence of γ on β is also found for some range of α . The implication of our results is discussed in terms of the hierarchical organization of bursty trains at various time scales.

  9. Effect of strong correlations on the high energy anomaly in hole- and electron-doped high-Tc superconductors

    International Nuclear Information System (INIS)

    Moritz, B; Johnston, S; Greven, M; Shen, Z-X; Devereaux, T P; Schmitt, F; Meevasana, W; Motoyama, E M; Lu, D H; Kim, C; Scalettar, R T

    2009-01-01

    Recently, angle-resolved photoemission spectroscopy (ARPES) has been used to highlight an anomalously large band renormalization at high binding energies in cuprate superconductors: the high energy 'waterfall' or high energy anomaly (HEA). This paper demonstrates, using a combination of new ARPES measurements and quantum Monte Carlo simulations, that the HEA is not simply the by-product of matrix element effects, but rather represents a cross-over from a quasi-particle band at low binding energies near the Fermi level to valence bands at higher binding energy, assumed to be of strong oxygen character, in both hole- and electron-doped cuprates. While photoemission matrix elements clearly play a role in changing the aesthetic appearance of the band dispersion, i.e. the 'waterfall'-like behavior, they provide an inadequate description for the physics that underlies the strong band renormalization giving rise to the HEA. Model calculations of the single-band Hubbard Hamiltonian showcase the role played by correlations in the formation of the HEA and uncover significant differences in the HEA energy scale for hole- and electron-doped cuprates. In addition, this approach properly captures the transfer of spectral weight accompanying both hole and electron doping in a correlated material and provides a unifying description of the HEA across both sides of the cuprate phase diagram.

  10. Time-dependent reduced density matrix functional theory applied to laser-driven, correlated two-electron dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Brics, Martins; Kapoor, Varun; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

    2013-07-01

    Time-dependent density functional theory (TDDFT) with known and practicable exchange-correlation potentials does not capture highly correlated electron dynamics such as single-photon double ionization, autoionization, or nonsequential ionization. Time-dependent reduced density matrix functional theory (TDRDMFT) may remedy these problems. The key ingredients in TDRDMFT are the natural orbitals (NOs), i.e., the eigenfunctions of the one-body reduced density matrix (1-RDM), and the occupation numbers (OCs), i.e., the respective eigenvalues. The two-body reduced density matrix (2-RDM) is then expanded in NOs, and equations of motion for the NOs can be derived. If the expansion coefficients of the 2-RDM were known exactly, the problem at hand would be solved. In practice, approximations have to be made. We study the prospects of TDRDMFT following a top-down approach. We solve the exact two-electron time-dependent Schroedinger equation for a model Helium atom in intense laser fields in order to study highly correlated phenomena such as the population of autoionizing states or single-photon double ionization. From the exact wave function we calculate the exact NOs, OCs, the exact expansion coefficients of the 2-RDM, and the exact potentials in the equations of motion. In that way we can identify how many NOs and which level of approximations are necessary to capture such phenomena.

  11. Correlated Hopping in the 1D Falicov--Kimball Model

    Science.gov (United States)

    Gajek, Z.; Lemanski, R.

    2001-10-01

    Ground state phase diagrams in the canonical ensemble of the one-dimensional Falicov-Kimball Model (FKM) with the correlated hopping are presented for several values of the model parameters. As compare to the conventional FKM, the diagrams exhibit a loss of the particle--hole symmetry.

  12. Correlated Hopping in the 1d Falicov-Kimball Model

    International Nuclear Information System (INIS)

    Gajek, Z.; Lemanski, R.

    2001-01-01

    Ground state phase diagrams in the canonical ensemble of the one-dimensional Falicov-Kimball Model FKM) with the correlated hopping are presented for several values of the model parameters. As compare to the conventional FKM, the diagrams exhibit a loss of the particle-hole symmetry. (author)

  13. Adler Award Lecture: Fermi-Liquid Instabilities in Strongly Correlated f-Electron Materials.^*

    Science.gov (United States)

    Maple, M. Brian

    1996-03-01

    Strongly correlated f-electron materials are replete with novel electronic states and phenomena ; e. g. , a metallic ``heavy electron'' state with a quasiparticle effective mass of several hundred times the free electron mass, anisotropic superconductivity with an energy gap that may vanish at points or along lines on the Fermi surface, the coexistence of superconductivity and antiferromagnetism over different parts of the Fermi surface, multiple superconducting phases in the hyperspace of chemical composition, temperature, pressure, and magnetic field, and an insulating phase, in so-called ``hybridization gap semiconductors'' or ``Kondo insulators'', with a small energy gap of only a few meV. During the last several years, a new low temperature non-Fermi-liquid (NFL) state has been observed in a new class of strongly correlated f-electron materials which currently consists of certain Ce and U intermetallics into which a nonmagnetic element has been substituted.(M. B. Maple et al./) , J. Low Temp. Phys. 99 , 223 (1995). The Ce and U ions have partially-filled f-electron shells and carry magnetic dipole or electric quadrupole moments which interact with the spins and charges of the conduction electrons and can participate in magnetic or quadrupolar ordering at low temperatures. The physical properties of these materials exhibit weak power law or logarithmic divergences in temperature and suggest the existence of a critical point at T=0 K. Possible origins of the 0 K critical point include an unconventional moment compensation process, such as a multichannel Kondo effect, and fluctuations of the order parameter in the vicinity of a 0 K second order phase transition. In some systems, such as Y_1-xU_xPd 3 and U_1-xTh_xPd _2Al 3 , the NFL characteristics appear to be single ion effects since they persist to low concentrations of f-moments, whereas in other systems, such as CeCu _5.9Au _0.1 , the NFL behavior seems to be associated with interactions between the f

  14. Bose-Einstein correlation in the Lund model

    International Nuclear Information System (INIS)

    Anderson, B.

    1998-01-01

    I will present the Lund Model fragmentation in a somewhat different way than what is usually done. It is true that the formulas are derived from (semi-)classical probability arguments, but they can be motivated in a quantum mechanical setting and it is in particular possible to derive a transition matrix element. I will present two scenarios, one based upon Schwinger tunneling and one upon Wilson loop operators. The results will coincide and throw some light upon the sizes of the three main phenomenological parameters which occur in the Lund Model. After that I will show that in this way it is possible to obtain a model for the celebrated Bose-Einstein correlations between two bosons with small relative momenta. This model will exhibit non-trivial two- and three-particle BE correlations, influence the observed p-spectrum and finally be different for charged and neutral pion correlations. (author)

  15. Correlated kinetic energy density functional of ground states of harmonically confined two-electron atoms for arbitrary interparticle interaction

    International Nuclear Information System (INIS)

    Amovilli, C; March, N H

    2012-01-01

    Utilizing the earlier work of Holas et al (2003 Phys. Lett. A 310 451) and the more recent contribution of Akbari et al (2009 Phys. Rev. A 80 032509), we construct an integral equation for the relative motion (RM) contribution t RM (r) to the correlated kinetic energy density for modelling two-electron atoms with harmonic confinement but arbitrary interparticle interaction. It is stressed that t RM = t RM [f(G)], where f(G) is the atomic scattering factor: the Fourier transform of the density ρ(r). As a simple illustrative example of this functional relation for the correlated kinetic energy density, the harmonic Moshinsky case is investigated, the scattering factor then having a Gaussian form. (paper)

  16. Effect of Temperature and Pressure on Correlation Energy in a Triplet State of a Two Electron Spherical Quantum Dot

    Directory of Open Access Journals (Sweden)

    A. Rejo Jeice

    2013-09-01

    Full Text Available The combined effect of hydrostatic pressure and temperature on correlation energy in a triplet state of two electron spherical quantum dot with square well potential is computed. The result is presented taking GaAs dot as an example. Our result shows the correlation energies are inegative in the triplet state contrast to the singlet state ii it increases with increase in pressure  iiifurther decreases due to the application  of temperature iv it approaches zero as dot size approaches infinity and v it contribute 10% decrement in total confined energy to the narrow dots. All the calculations have been carried out with finite models and the results are compared with existing literature.

  17. Electron microscopy of primary cell cultures in solution and correlative optical microscopy using ASEM

    International Nuclear Information System (INIS)

    Hirano, Kazumi; Kinoshita, Takaaki; Uemura, Takeshi; Motohashi, Hozumi; Watanabe, Yohei; Ebihara, Tatsuhiko; Nishiyama, Hidetoshi; Sato, Mari; Suga, Mitsuo; Maruyama, Yuusuke; Tsuji, Noriko M.; Yamamoto, Masayuki; Nishihara, Shoko; Sato, Chikara

    2014-01-01

    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

  18. 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.

  19. Strongly correlated electrons at high pressure: an approach by inelastic X-Ray scattering

    International Nuclear Information System (INIS)

    Rueff, J.P.

    2007-06-01

    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.)

  20. A Comparative Study of Spectral Auroral Intensity Predictions From Multiple Electron Transport Models

    Science.gov (United States)

    Grubbs, Guy; Michell, Robert; Samara, Marilia; Hampton, Donald; Hecht, James; Solomon, Stanley; Jahn, Jorg-Micha

    2018-01-01

    It is important to routinely examine and update models used to predict auroral emissions resulting from precipitating electrons in Earth's magnetotail. These models are commonly used to invert spectral auroral ground-based images to infer characteristics about incident electron populations when in situ measurements are unavailable. In this work, we examine and compare auroral emission intensities predicted by three commonly used electron transport models using varying electron population characteristics. We then compare model predictions to same-volume in situ electron measurements and ground-based imaging to qualitatively examine modeling prediction error. Initial comparisons showed differences in predictions by the GLobal airglOW (GLOW) model and the other transport models examined. Chemical reaction rates and radiative rates in GLOW were updated using recent publications, and predictions showed better agreement with the other models and the same-volume data, stressing that these rates are important to consider when modeling auroral processes. Predictions by each model exhibit similar behavior for varying atmospheric constants, energies, and energy fluxes. Same-volume electron data and images are highly correlated with predictions by each model, showing that these models can be used to accurately derive electron characteristics and ionospheric parameters based solely on multispectral optical imaging data.

  1. Auto-correlation of velocity-fluctuations and frequency-dependent diffusion constant for hot electrons

    International Nuclear Information System (INIS)

    Roy, M.D.; Nag, B.R.

    1981-01-01

    A method has been developed for determining the auto-correlation functions of the fluctuations in the transverse and the parallel components of hot carrier-velocity in a semiconductor by Monte Carlo simulation. The functions for electrons in InSb are determined by this method for applied electric fields of 50 V/cm, 75 V/cm, and 100 V/cm. With increasing value of the time interval the transverse auto-correlation function fall nearly exponentially to zero, but the parallel function falls sharply to a negative peak, then rises to positive values and finally becomes zero. The interval beyond which the auto-correlation function is zero and the correlation time are also evaluated. The correlation time is found to be approximately 1.6 times the relaxation time calculated from the chord mobility. The effect of the flight sampling time on the value of variance of the displacement, is investigated in terms of the low frequency diffusion constants, determined from the variation of the correlation functions. It is found that the diffusion constants become independent of the sampling time if it is of the order of one hundred times the relaxation time. The frequency-dependent diffusion constants are calculated from the correlation functions. The transverse diffusion constant falls monotonically with frequency for all the field strengths studied. The parallel diffusion constant has similar variation for the lower fields (50 V/cm and 75 V/cm) but it has a peak at about 44 GHz for the field of 100 V/cm. (orig.)

  2. Correlation functions and Schwinger-Dyson equations for Penner's model

    International Nuclear Information System (INIS)

    Chair, N.; Panda, S.

    1991-05-01

    The free energy of Penner's model exhibits logarithmic singularity in the continuum limit. We show, however, that the one and two point correlators of the usual loop-operators do not exhibit logarithmic singularity. The continuum Schwinger-Dyson equations involving these correlation functions are derived and it is found that within the space of the corresponding couplings, the resulting constraints obey a Virasoro algebra. The puncture operator having the correct (logarithmic) scaling behaviour is identified. (author). 13 refs

  3. Transverse momentum correlations of quarks in recursive jet models

    Science.gov (United States)

    Artru, X.; Belghobsi, Z.; Redouane-Salah, E.

    2016-08-01

    In the symmetric string fragmentation recipe adopted by PYTHIA for jet simulations, the transverse momenta of successive quarks are uncorrelated. This is a simplification but has no theoretical basis. Transverse momentum correlations are naturally expected, for instance, in a covariant multiperipheral model of quark hadronization. We propose a simple recipe of string fragmentation which leads to such correlations. The definition of the jet axis and its relation with the primordial transverse momentum of the quark is also discussed.

  4. A Model for Teaching Electronic Commerce Students

    Directory of Open Access Journals (Sweden)

    Howard C. Woodard

    2002-10-01

    Full Text Available The teaching of information technology in an ever-changing world at universities presents a challenge. Are courses taught as concepts, while ignoring hands-on courses, leaving the hands-on classes to the technical colleges or trade schools? Does this produce the best employees for industry or give students the knowledge and skills necessary to function in a high-tech world? At GeorgiaCollege & StateUniversity (GC&SU a model was developed that combines both concepts and practical hands-on skill to meet this challenge. Using this model, a program was developed that consists of classroom lecture of concepts as well as practical hands-on exercises for mastering the knowledge and developing the skills necessary to succeed in the high-tech world of electronic commerce. The students become productive day one of a new job assignment. This solves the problem of students having the "book knowledge" but not knowing how to apply what has been learned.

  5. Evidence for correlated double-electron capture in slow collisions of multicharged ions with He and H2

    International Nuclear Information System (INIS)

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

    1986-01-01

    High resolution measurements of the production of L 1 L 23 M Coster-Kronig and LMM-Auger electrons in slow collisions of C 4+ , N 5+ , O 6+ , and 0 7+ with He and H 2 have been performed, using the method of 0 0 Auger spectroscopy. For the latter three projectiles, strong Coster Kronig lines are observed, which are attributed to the configurations (core)2pnl, produced by double-electron capture. It is argued that production of these nonequivalent electron configurations must involve electron-electron correlation. From a comparison of the production cross sections for these Coster-Kronig electrons and the LMM-Auger electrons, it is further argued the correlation plays a significant role in two-electron transfer processes. 7 refs., 5 figs

  6. The singular multiparticle correlation function and the α-model

    International Nuclear Information System (INIS)

    Bozek, P.; Ploszajczak, M.

    1991-01-01

    The comparison is made between the two descriptions of multiparticle correlations using either the α-model or the scale-invariant distribution functions. The case of the strong and weak intermittency is discussed. These two descriptions show similar results for both the scaled factorial moments and the scaled factorial correlators. It is shown that the dimensional projection does not alter this similarity and moreover, it explains an experimentally observed difference between the slopes of factorial moments and factorial correlators. (author) 8 refs.; 3 figs

  7. Application of Multilevel Models to Morphometric Data. Part 2. Correlations

    Directory of Open Access Journals (Sweden)

    O. Tsybrovskyy

    2003-01-01

    Full Text Available Multilevel organization of morphometric data (cells are “nested” within patients requires special methods for studying correlations between karyometric features. The most distinct feature of these methods is that separate correlation (covariance matrices are produced for every level in the hierarchy. In karyometric research, the cell‐level (i.e., within‐tumor correlations seem to be of major interest. Beside their biological importance, these correlation coefficients (CC are compulsory when dimensionality reduction is required. Using MLwiN, a dedicated program for multilevel modeling, we show how to use multivariate multilevel models (MMM to obtain and interpret CC in each of the levels. A comparison with two usual, “single‐level” statistics shows that MMM represent the only way to obtain correct cell‐level correlation coefficients. The summary statistics method (take average values across each patient produces patient‐level CC only, and the “pooling” method (merge all cells together and ignore patients as units of analysis yields incorrect CC at all. We conclude that multilevel modeling is an indispensable tool for studying correlations between morphometric variables.

  8. Correlation of ground-based on topside photometric observations with auroral electron spectra measurements at rocket altitudes

    International Nuclear Information System (INIS)

    Arnoldy, R.L.; Lewis, P.B. Jr.

    1977-01-01

    Spectroscopic measurements of the auroral lines 5577, 4278, and 6300 A made at Fort Yukon, Alaska, are used in the model computations of Rees and Luckey (1974) to predict the energy influx and the characteristic energy of an assumed Maxwellian primary electron spectrum for two auroral displays. Simultaneous with the ground observations, electron detectors aboard a sounding rocket directly measured the primary electron spectrum and energy flux on the field lines which contained the auroral light in the E region observed by the ground photometers (magnetically conjugate in the local sense). For the two auroras studied, the in situ particle measurements show that the model (1) correctly predicts changes in spectral parameters. (2) predicts a precipitated energy flux in good agreement with measured values, and (3) assumes a spectral shape (Maxwellian) not typical of the peaked spectra measured above discrete auroras.One of the rocket flights also carried photometers sensitive to 5577 and 3914 A. Every 0.2 s the photometers sampled the auroral light from the E region magnetically conjugate to the rocket, and they have reaffirmed the very close correlation between emission at 3914 A and that at 5577 A. Finally, by using the measured electron precipitation and current ionospheric models the emissions at 3914, 4278, and 5577 A are calculated. The model computations closely predict the measured light at 3914 and 4278 A. However, the 5577-A emission calculated from dissociative recombination of O 2 + and direct excitation of atomic oxygen using a measured secondary spectrum accounts for only about one third of the observed emission

  9. Model of electron capture in low-temperature glasses

    International Nuclear Information System (INIS)

    Bartczak, W.M.; Swiatla, D.; Kroh, J.

    1983-01-01

    The new model of electron capture by a statistical variety of traps in glassy matrices is proposed. The electron capture is interpreted as the radiationless transition (assisted by multiphonon emission) of the mobile electron to the localized state in the trap. The conception of 'unfair' and 'fair' traps is introduced. The 'unfair' trap captures the mobile electron by the shallow excited state. In contrast, the 'fair' trap captures the electron by the ground state. The model calculations of the statistical distributions of the occupied electron traps are presented and discussed with respect to experimental results. (author)

  10. Correlated microradiography, X-ray microbeam diffraction and electron probe microanalysis of calcifications in an odontoma

    International Nuclear Information System (INIS)

    Aoba, T.; Yoshioka, C.; Yagi, T.

    1980-01-01

    Using microradiography, X-ray microbeam diffraction and electron probe microanalysis, a correlated morphologic and crystallographic study was performed on dysplastic enamel in a compound odontoma. The tumor was found in the lateral incisor-canine region of the left mandible of a 36-year-old woman. A conspicuous feature was the presence of hypomineralized areas, which were situated in the proximity of enamel surface and distinctly demarcated from the adjacent enamel. X-ray microbeam diffraction and electron microanalysis showed that these lesions have a lower crystallinity and a higher concentration of magnesium as compared with the adjacent enamel. In addition, the present study revealed the presence of two other types of calcifications: 1) calcified structures within the fissure or on the enamel surface, which include lacunae of varying size and which resemble a form of coronal cementum, and 2) spherical calcifications which may be an epithelial product. (author)

  11. 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.

  12. 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...

  13. 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...... until the limit of total decorrelation, when no fringes will be formed, is reached. A quantitative evaluation of the partially decorrelated fringe pattern is presented for the case of decorrelation due to both tilt and in-plane translation of an object surface element. It is shown that the fringe...

  14. Electron-hydrogen atom inelastic scattering through a correlated wave function

    International Nuclear Information System (INIS)

    Serpa Vieira, A.E. de.

    1984-01-01

    The inelastic collision between an electron and a hydrogen atom is studied. A correlated function, used previously to the same system in elastic collisions in which there are two parameters fitted in the energy range studied, is utilized. With this functions an equation is developed for the direct and exchange transition matrix elements to the 15-25 and 15-2 p transitions. The obtained results are compared with Willians experimental measurements, as well the results given by the theoretical treatments of Kingston, Fon and Burke. (L.C.) [pt

  15. 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

  16. BEC-BCS-laser crossover in Coulomb-correlated electron-hole-photon systems

    International Nuclear Information System (INIS)

    Yamaguchi, M; Kamide, K; Ogawa, T; Yamamoto, Y

    2012-01-01

    Many-body features caused by Coulomb correlations are of great importance for understanding phenomena pertaining to polariton systems in semiconductor microcavities, i.e. electron-hole-photon systems. Remarkable many-body effects are shown to exist in both thermal-equilibrium phases and non-equilibrium lasing states. We then show a unified framework for connecting the thermal-equilibrium and the non-equilibrium steady states based on a non-equilibrium Green's function approach. Bose-Einstein condensate (BEC)-Bardeen-Cooper-Schrieffer (BCS)-laser crossovers are investigated by using this approach. (paper)

  17. Spatial correlation of the ionsphere total electron content at the equatorial anomaly crest

    International Nuclear Information System (INIS)

    Huang, Y.

    1984-01-01

    The spatial correlation of the ionospheric total electron content (TEC) at the equatorial anomaly crest was studied by recording Faraday rotation angle of the ETS-II geostationary satellite at Lunping and Kaohsiung whose subionospheric points are located at 23.0 0 N, 121.0 0 N, and 20.9 0 N, 121.1 0 E, respectively, and are about 280 km apart. The results show that the spatial correlation of TEC at the equatorial crest region is smaller than that at other places. The day-to-day variabilities of TEC differences between two subionospheric points are quite large. The day-to-day variabilities of the fountain effect seem to play an important role

  18. Using electronic patient records to discover disease correlations and stratify patient cohorts.

    Directory of Open Access Journals (Sweden)

    Francisco S Roque

    2011-08-01

    Full Text Available 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.

  19. Research on lightning stroke model and characteristics of electronic transformer

    Directory of Open Access Journals (Sweden)

    Li Mu

    2018-01-01

    Full Text Available In order to improve the reliability of power supply, a large number of electronic voltage and current transformers are used in digital substations. In this paper, the mathematical model of the electronic transformer is analyzed firstly, and its circuit model is given. According to the difference of working characteristics between voltage transformer and current transformer, the circuit model of voltage type electronic transformer and current type electronic transformer is given respectively. By analyzing their broadband transmission characteristics, the accuracy of the model is verified, and their lightning analysis models are obtained.

  20. An image correlation procedure for digitally reconstructed radiographs and electronic portal images

    International Nuclear Information System (INIS)

    Dong, Lei; Boyer, Arthur L.

    1995-01-01

    Purpose: To study a procedure that uses megavoltage digitally reconstructed radiographs (DRRs) calculated from patient's three-dimensional (3D) computed tomography (CT) data as a reference image for correlation with on-line electronic portal images (EPIs) to detect patient setup errors. Methods and Materials: Megavoltage DRRs were generated by ray tracing through a modified volumetric CT data set in which CT numbers were converted into linear attenuation coefficients for the therapeutic beam energy. The DRR transmission image was transformed to the grayscale window of the EPI by a histogram-matching technique. An alternative approach was to calibrate the transmission DRR using a measured response curve of the electronic portal imaging device (EPID). This forces the calculated transmission fluence values to be distributed in the same range as that of the EPID image. A cross-correlation technique was used to determine the degree of alignment of the patient anatomy found in the EPID image relative to the reference DRR. Results: Phantom studies demonstrated that the correlation procedure had a standard deviation of 0.5 mm and 0.5 deg. in aligning translational shifts and in-plane rotations. Systematic errors were found between a reference DRR and a reference EPID image. The automated grayscale image-correlation process was completed within 3 s on a workstation computer or 12 s on a PC. Conclusion: The alignment procedure allows the direct comparison of a patient's treatment portal designed with a 3D planning computer with a patient's on-line portal image acquired at the treatment unit. The image registration process is automated to the extent that it requires minimal user intervention, and it is fast and accurate enough for on-line clinical applications

  1. Quark model calculations of current correlators in the nonperturbative domain

    International Nuclear Information System (INIS)

    Celenza, L.S.; Shakin, C.M.; Sun, W.D.

    1995-01-01

    The authors study the vector-isovector current correlator in this work, making use of a generalized Nambu-Jona-Lasinio (NJL) model. In their work, the original NJL model is extended to describe the coupling of the quark-antiquark states to the two-pion continuum. Further, a model for confinement is introduced that is seen to remove the nonphysical cuts that appear in various amplitudes when the quark and antiquark go on mass shell. Quite satisfactory results are obtained for the correlator. The authors also use the correlator to define a T-matrix for confined quarks and discuss a rho-dominance model for that T-matrix. It is also seen that the Bethe-Salpeter equation that determines the rho mass (in the absence of the coupling to the two-pion continuum) has more satisfactory behavior in the generalized model than in the model without confinement. That improved behavior is here related to the absence of the q bar q cut in the basic quark-loop integral of the generalized model. In this model, it is seen how one may work with both quark and hadron degrees of freedom, with only the hadrons appearing as physical particles. 12 refs., 16 figs., 1 tab

  2. Electron Model of Linear-Field FFAG

    CERN Document Server

    Koscielniak, Shane R

    2005-01-01

    A fixed-field alternating-gradient accelerator (FFAG) that employs only linear-field elements ushers in a new regime in accelerator design and dynamics. The linear-field machine has the ability to compact an unprecedented range in momenta within a small component aperture. With a tune variation which results from the natural chromaticity, the beam crosses many strong, uncorrec-table, betatron resonances during acceleration. Further, relativistic particles in this machine exhibit a quasi-parabolic time-of-flight that cannot be addressed with a fixed-frequency rf system. This leads to a new concept of bucketless acceleration within a rotation manifold. With a large energy jump per cell, there is possibly strong synchro-betatron coupling. A few-MeV electron model has been proposed to demonstrate the feasibility of these untested acceleration features and to investigate them at length under a wide range of operating conditions. This paper presents a lattice optimized for a 1.3 GHz rf, initial technology choices f...

  3. Correlation models for waste tank sludges and slurries

    International Nuclear Information System (INIS)

    Mahoney, L.A.; Trent, D.S.

    1995-07-01

    This report presents the results of work conducted to support the TEMPEST computer modeling under the Flammable Gas Program (FGP) and to further the comprehension of the physical processes occurring in the Hanford waste tanks. The end products of this task are correlation models (sets of algorithms) that can be added to the TEMPEST computer code to improve the reliability of its simulation of the physical processes that occur in Hanford tanks. The correlation models can be used to augment, not only the TEMPEST code, but other computer codes that can simulate sludge motion and flammable gas retention. This report presents the correlation models, also termed submodels, that have been developed to date. The submodel-development process is an ongoing effort designed to increase our understanding of sludge behavior and improve our ability to realistically simulate the sludge fluid characteristics that have an impact on safety analysis. The effort has employed both literature searches and data correlation to provide an encyclopedia of tank waste properties in forms that are relatively easy to use in modeling waste behavior. These properties submodels will be used in other tasks to simulate waste behavior in the tanks. Density, viscosity, yield strength, surface tension, heat capacity, thermal conductivity, salt solubility, and ammonia and water vapor pressures were compiled for solutions and suspensions of sodium nitrate and other salts (where data were available), and the data were correlated by linear regression. In addition, data for simulated Hanford waste tank supernatant were correlated to provide density, solubility, surface tension, and vapor pressure submodels for multi-component solutions containing sodium hydroxide, sodium nitrate, sodium nitrite, and sodium aluminate

  4. Correlation between the Inhibition of Positronium Formation by Scavenger Molecules, and Chemical Reaction Rate of Electrons with these Molecules in Nonpolar Liquids

    DEFF Research Database (Denmark)

    Levay, B.; Mogensen, O. E.

    1977-01-01

    a correlation between the inhibition coefficient and the chemical rate constant of electrons with scavenger molecules. We found that the dependence of the inhibition coefficient on the work function (VOo)f electrons in different liquids shows a very unusual behavior, similar to that recently found...... for the chemical rate constants of quasifree electrons with the same scavenger molecules. The inhibition coefficient as a function of Vo had a maximum for C2HsBr, while it increased monotonously with decreasing V, for CC14. The inhibition coefficient for C2H5Br in a 1:l molar tetramethylsilane......-n-tetradecane mixture was found to be greater than in both of the pure components. The clear correlation found between electron scavenging rate constants and positronium inhibition constitutes the severest test to date of the spur reaction model of positronium formation. The importance of the positron annihilation...

  5. Universality of correlation functions in random matrix models of QCD

    International Nuclear Information System (INIS)

    Jackson, A.D.; Sener, M.K.; Verbaarschot, J.J.M.

    1997-01-01

    We demonstrate the universality of the spectral correlation functions of a QCD inspired random matrix model that consists of a random part having the chiral structure of the QCD Dirac operator and a deterministic part which describes a schematic temperature dependence. We calculate the correlation functions analytically using the technique of Itzykson-Zuber integrals for arbitrary complex supermatrices. An alternative exact calculation for arbitrary matrix size is given for the special case of zero temperature, and we reproduce the well-known Laguerre kernel. At finite temperature, the microscopic limit of the correlation functions are calculated in the saddle-point approximation. The main result of this paper is that the microscopic universality of correlation functions is maintained even though unitary invariance is broken by the addition of a deterministic matrix to the ensemble. (orig.)

  6. Double parton correlations in Light-Front constituent quark models

    Directory of Open Access Journals (Sweden)

    Rinaldi Matteo

    2015-01-01

    Full Text Available Double parton distribution functions (dPDF represent a tool to explore the 3D proton structure. They can be measured in high energy proton-proton and proton nucleus collisions and encode information on how partons inside a proton are correlated among each other. dPFDs are studied here in the valence quark region, by means of a constituent quark model, where two particle correlations are present without any additional prescription. This framework allows to understand the dynamical origin of the correlations and to clarify which, among the features of the results, are model independent. Use will be made of a relativistic light-front scheme, able to overcome some drawbacks of the previous calculation. Transverse momentum correlations, due to the exact treatment of the boosts, are predicted and analyzed. The role of spin correlations is also shown. Due to the covariance of the approach, some symmetries of the dPDFs are seen unambigously. For the valence sector, also the study of the QCD evolution of the model results, which can be performed safely thanks to the property of good support, has been also completed.

  7. Flexible Bayesian Dynamic Modeling of Covariance and Correlation Matrices

    KAUST Repository

    Lan, Shiwei

    2017-11-08

    Modeling covariance (and correlation) matrices is a challenging problem due to the large dimensionality and positive-definiteness constraint. In this paper, we propose a novel Bayesian framework based on decomposing the covariance matrix into variance and correlation matrices. The highlight is that the correlations are represented as products of vectors on unit spheres. We propose a variety of distributions on spheres (e.g. the squared-Dirichlet distribution) to induce flexible prior distributions for covariance matrices that go beyond the commonly used inverse-Wishart prior. To handle the intractability of the resulting posterior, we introduce the adaptive $\\\\Delta$-Spherical Hamiltonian Monte Carlo. We also extend our structured framework to dynamic cases and introduce unit-vector Gaussian process priors for modeling the evolution of correlation among multiple time series. Using an example of Normal-Inverse-Wishart problem, a simulated periodic process, and an analysis of local field potential data (collected from the hippocampus of rats performing a complex sequence memory task), we demonstrated the validity and effectiveness of our proposed framework for (dynamic) modeling covariance and correlation matrices.

  8. K-correlation power spectral density and surface scatter model

    Science.gov (United States)

    Dittman, Michael G.

    2006-08-01

    The K-Correlation or ABC model for surface power spectral density (PSD) and BRDF has been around for years. Eugene Church and John Stover, in particular, have published descriptions of its use in describing smooth surfaces. The model has, however, remained underused in the optical analysis community partially due to the lack of a clear summary tailored toward that application. This paper provides the K-Correlation PSD normalized to σ(λ) and BRDF normalized to TIS(σ,λ) in a format intended to be used by stray light analysts. It is hoped that this paper will promote use of the model by analysts and its incorporation as a standard tool into stray light modeling software.

  9. Universal correlators for multi-arc complex matrix models

    International Nuclear Information System (INIS)

    Akemann, G.

    1997-01-01

    The correlation functions of the multi-arc complex matrix model are shown to be universal for any finite number of arcs. The universality classes are characterized by the support of the eigenvalue density and are conjectured to fall into the same classes as the ones recently found for the Hermitian model. This is explicitly shown to be true for the case of two arcs, apart from the known result for one arc. The basic tool is the iterative solution of the loop equation for the complex matrix model with multiple arcs, which provides all multi-loop correlators up to an arbitrary genus. Explicit results for genus one are given for any number of arcs. The two-arc solution is investigated in detail, including the double-scaling limit. In addition universal expressions for the string susceptibility are given for both the complex and Hermitian model. (orig.)

  10. Evidence for electron-electron correlations in La2CuO4 and Lasub(2-x)Srsub(x)CuO4 superconductors

    International Nuclear Information System (INIS)

    Greene, R.L.; Plaskett, T.S.; Maletta, H.; Bednorz, J.G.; Muller, K.A.

    1987-01-01

    We report a study of the magnetic susceptibility of Lasub(2-x)Srsub(x)CUO 4 for x = 0, 0.10, 0.15, 0.20 from 4-350K. Our data suggest that La 2 CuO 4 has a spin-density wave or antiferromagnetic transition near 250K. The Sr doped superconductors have a Pauli susceptibility above Tsub(c) 35-40K that is enhanced by electron-electron correlations. The variation in Tsub(c) with Sr doping is not directly correlated with the change in electron density of states. (author)

  11. Analytic model of electron pulse propagation in ultrafast electron diffraction experiments

    International Nuclear Information System (INIS)

    Michalik, A.M.; Sipe, J.E.

    2006-01-01

    We present a mean-field analytic model to study the propagation of electron pulses used in ultrafast electron diffraction experiments (UED). We assume a Gaussian form to characterize the electron pulse, and derive a system of ordinary differential equations that are solved quickly and easily to give the pulse dynamics. We compare our model to an N-body numerical simulation and are able to show excellent agreement between the two result sets. This model is a convenient alternative to time consuming and computationally intense N-body simulations in exploring the dynamics of UED electron pulses, and as a tool for refining UED experimental designs

  12. Process correlation analysis model for process improvement identification.

    Science.gov (United States)

    Choi, Su-jin; Kim, Dae-Kyoo; Park, Sooyong

    2014-01-01

    Software process improvement aims at improving the development process of software systems. It is initiated by process assessment identifying strengths and weaknesses and based on the findings, improvement plans are developed. In general, a process reference model (e.g., CMMI) is used throughout the process of software process improvement as the base. CMMI defines a set of process areas involved in software development and what to be carried out in process areas in terms of goals and practices. Process areas and their elements (goals and practices) are often correlated due to the iterative nature of software development process. However, in the current practice, correlations of process elements are often overlooked in the development of an improvement plan, which diminishes the efficiency of the plan. This is mainly attributed to significant efforts and the lack of required expertise. In this paper, we present a process correlation analysis model that helps identify correlations of process elements from the results of process assessment. This model is defined based on CMMI and empirical data of improvement practices. We evaluate the model using industrial data.

  13. Correlation effects in the Ising model in an external field

    International Nuclear Information System (INIS)

    Borges, H.E.; Silva, P.R.

    1983-01-01

    The thermodynamic properties of the spin-1/2 Ising Model in an external field are evaluated through the use of the exponential differential operator method and Callen's exact relations. The correlations effects are treated in a phenomenological approach and the results are compared with other treatments. (Author) [pt

  14. A shell-model calculation in terms of correlated subsystems

    International Nuclear Information System (INIS)

    Boisson, J.P.; Silvestre-Brac, B.

    1979-01-01

    A method for solving the shell-model equations in terms of a basis which includes correlated subsystems is presented. It is shown that the method allows drastic truncations of the basis to be made. The corresponding calculations are easy to perform and can be carried out rapidly

  15. Modelling Bose-Einstein correlations at LEP-2

    International Nuclear Information System (INIS)

    Loennblad, L.

    1998-01-01

    Some pros and cons of different strategies for modelling Bose-Einstein correlations in event generators for fully hadronic WW events at LEP-2 are discussed. A few new algorithms based on shifting final-state momenta of identical bosons in WW events generated by PYTHIA are also presented and the resulting predictions for the effects on the W mass measurement are discussed. (author)

  16. Density-correlation functions in Calogero-Sutherland models

    International Nuclear Information System (INIS)

    Minahan, J.A.; Polychronakos, A.P.

    1994-01-01

    Using arguments from two-dimensional Yang-Mills theory and the collective coordinate formulation of the Calogero-Sutherland model, we conjecture the dynamical density-correlation function for coupling l and 1/l, where l is an integer. We present overwhelming evidence that the conjecture is indeed correct

  17. Density correlation functions in Calogero-Sutherland models

    CERN Document Server

    Minahan, Joseph A.; Joseph A Minahan; Alexios P Polychronakos

    1994-01-01

    Using arguments from two dimensional Yang-Mills theory and the collective coordinate formulation of the Calogero-Sutherland model, we conjecture the dynamical density correlation function for coupling l and 1/l, where l is an integer. We present overwhelming evidence that the conjecture is indeed correct.

  18. Model-independent analysis with BPM correlation matrices

    International Nuclear Information System (INIS)

    Irwin, J.; Wang, C.X.; Yan, Y.T.; Bane, K.; Cai, Y.; Decker, F.; Minty, M.; Stupakov, G.; Zimmermann, F.

    1998-06-01

    The authors discuss techniques for Model-Independent Analysis (MIA) of a beamline using correlation matrices of physical variables and Singular Value Decomposition (SVD) of a beamline BPM matrix. The beamline matrix is formed from BPM readings for a large number of pulses. The method has been applied to the Linear Accelerator of the SLAC Linear Collider (SLC)

  19. A model for correlating burnout in round tubes

    International Nuclear Information System (INIS)

    Kirby, G.J.

    1966-09-01

    A model is presented which represents the film flow rate in the climbing film regime of boiling two phase flow. By calculating the dryout point burnout heat fluxes for round tubes both uniformly and non-uniformly heated axially have been predicted with accuracies as good as the best empirical correlations. The model is used to investigate the effect of varying flux profile as well as the other system describing parameters. (author)

  20. The Potts model and flows. 1. The pair correlation function

    International Nuclear Information System (INIS)

    Essam, J.W.; Tsallis, C.

    1985-01-01

    It is shown that the partition function for the lambda-state Potts model with pair-interactions is related to the expected number of integer mod-lambda flows in a percolation model. The relation is generalised to the pair correlation function. The resulting high temperature expansion coefficients are shown to be the flow polynomials of graph theory. An observation of Tsallis and Levy concerning the equivalent transmissivity of a cluster is also proved. (Author) [pt

  1. Electronic structure of the copper oxides: Band picture versus correlated behavior

    Energy Technology Data Exchange (ETDEWEB)

    Pickett, W E; Cohen, R E; Singh, D [Naval Research Lab., Washington, DC (USA); Krakauer, H [Coll. of William and Mary, Williamsburg, VA (USA)

    1989-12-01

    In the 2 1/2 years since the discovery of the high temperature superconducting copper oxides, a great deal has been learned from experiment about their behavior. From the theoretical side, there continues to be developments both within the band picture and from the model Hamiltonian viewpoint emphasizing correlations. In this paper we discuss briefly these complementary viewpoints in relation to certain of the experimental data. Due to our background in the band structure area, we approach the discussion by evaluating which phenomena can be (or has been) accounted for by the standard band approach, and point out which properties appear to require more intricate treatments of correlation. (orig.).

  2. The electronic-commerce-oriented virtual merchandise model

    Science.gov (United States)

    Fang, Xiaocui; Lu, Dongming

    2004-03-01

    Electronic commerce has been the trend of commerce activities. Providing with Virtual Reality interface, electronic commerce has better expressing capacity and interaction means. But most of the applications of virtual reality technology in EC, 3D model is only the appearance description of merchandises. There is almost no information concerned with commerce information and interaction information. This resulted in disjunction of virtual model and commerce information. So we present Electronic Commerce oriented Virtual Merchandise Model (ECVMM), which combined a model with commerce information, interaction information and figure information of virtual merchandise. ECVMM with abundant information provides better support to information obtainment and communication in electronic commerce.

  3. Lessons on electronic decoherence in molecules from exact modeling

    Science.gov (United States)

    Hu, Wenxiang; Gu, Bing; Franco, Ignacio

    2018-04-01

    Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the electronic decoherence dynamics of a model many-body molecular system described by the Su-Schrieffer-Heeger Hamiltonian with Hubbard electron-electron interactions using an exact method in which both electronic and nuclear degrees of freedom are taken into account explicitly and fully quantum mechanically. To represent the electron-nuclear Hamiltonian in matrix form and propagate the dynamics, the computations employ the Jordan-Wigner transformation for the fermionic creation/annihilation operators and the discrete variable representation for the nuclear operators. The simulations offer a standard for electronic decoherence that can be used to test approximations. They also provide a useful platform to answer fundamental questions about electronic decoherence that cannot be addressed through approximate or implicit schemes. Specifically, through simulations, we isolate basic mechanisms for electronic coherence loss and demonstrate that electronic decoherence is possible even for one-dimensional nuclear bath. Furthermore, we show that (i) decreasing the mass of the bath generally leads to faster electronic decoherence; (ii) electron-electron interactions strongly affect the electronic decoherence when the electron-nuclear dynamics is not pure-dephasing; (iii) classical bath models with initial conditions sampled from the Wigner distribution accurately capture the short-time electronic decoherence dynamics; (iv) model separable initial superpositions often used to understand decoherence after photoexcitation are only relevant in experiments that employ delta-like laser pulses to initiate the dynamics. These insights can be employed to interpret and properly model coherence phenomena in molecules.

  4. RAMAN LIGHT SCATTERING IN PSEUDOSPIN-ELECTRON MODEL AT STRONG PSEUDOSPIN-ELECTRON INTERACTION

    Directory of Open Access Journals (Sweden)

    T.S.Mysakovych

    2004-01-01

    Full Text Available Anharmonic phonon contributions to Raman scattering in locally anharmonic crystal systems in the framework of the pseudospin-electron model with tunneling splitting of levels are investigated. The case of strong pseudospin-electron coupling is considered. Pseudospin and electron contributions to scattering are taken into account. Frequency dependences of Raman scattering intensity for different values of model parameters and for different polarization of scattering and incident light are investigated.

  5. Integrated Transmission Electron and Single-Molecule Fluorescence Microscopy Correlates Reactivity with Ultrastructure in a Single Catalyst Particle

    NARCIS (Netherlands)

    Hendriks, Frank C.|info:eu-repo/dai/nl/412642697; Mohammadian, Sajjad|info:eu-repo/dai/nl/374721327; Ristanovic, Zoran|info:eu-repo/dai/nl/328233005; Kalirai, Samanbir; Meirer, Florian; Vogt, Eelco T. C.|info:eu-repo/dai/nl/073717398; Bruijnincx, Pieter C. A.|info:eu-repo/dai/nl/33799529X; Gerritsen, Hans|info:eu-repo/dai/nl/071548777; Weckhuysen, Bert M.|info:eu-repo/dai/nl/285484397

    2018-01-01

    Establishing structure–activity relationships in complex, hierarchically structured nanomaterials, such as fluid catalytic cracking (FCC) catalysts, requires characterization with complementary, correlated analysis techniques. An integrated setup has been developed to perform transmission electron

  6. Correlative light and immuno-electron microscopy of retinal tissue cryostat sections

    Science.gov (United States)

    Burgoyne, Thomas; Lane, Amelia; Laughlin, William E.; Cheetham, Michael E.

    2018-01-01

    Correlative light-electron microscopy (CLEM) is a powerful technique allowing localisation of specific macromolecules within fluorescence microscopy (FM) images to be mapped onto corresponding high-resolution electron microscopy (EM) images. Existing methods are applicable to limited sample types and are technically challenging. Here we describe novel methods to perform CLEM and immuno-electron microscopy (iEM) on cryostat sections utilising the popular FM embedding solution, optimal cutting temperature (OCT) compound. Utilising these approaches, we have (i) identified the same phagosomes by FM and EM in the retinal pigment epithelium (RPE) of retinal tissue (ii) shown the correct localisation of rhodopsin on photoreceptor outer segment disc like-structures in iPSC derived optic cups and (iii) identified a novel interaction between peroxisomes and melanosomes as well as phagosomes in the RPE. These data show that cryostat sections allow easy characterisation of target macromolecule localisation within tissue samples, thus providing a substantial improvement over many conventional methods that are limited to cultured cells. As OCT embedding is routinely used for FM this provides an easily accessible and robust method for further analysis of existing samples by high resolution EM. PMID:29315318

  7. 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.

  8. Reaction (γ,2e) and (e,3e) as probe of electron correlation in atoms

    International Nuclear Information System (INIS)

    Amusia, M.Y.

    1995-01-01

    Cross sections of the (γ,2e) and (e,3e) reactions contain information about the two vacancy-energy spectrum and electron-pair correlations in initial and final states of the target atom. Physical pictures of these processes are presented for two- and many-electron atoms. The simplest mechanisms are discussed, demonstrating some features which await experimental confirmation. Attention is given to high photon energy and the relativistic energy region of these reactions. The energy distribution of outgoing relativistic electrons is qualitatively different from the nonrelativistic case. The origin and types of corrections to the simplest mechanisms, and possible means of their detection, are discussed. In addition, the role of different resonances: shape, giant, autoionizational, and Feshbach-type are considered. Results of calculations are compared with experimental data, mainly on double photoionization cross sections. Different possible objects as targets for the reactions are considered, including negative ions, excited atoms, molecules, and clusters. The modification of these reactions due to photon emission is discussed. The future of the domain is outlined

  9. Reactions (γ,2e) and (e,3e) as probes of electronic correlations in atoms

    International Nuclear Information System (INIS)

    Amusia, M.Ya.

    1993-01-01

    Cross sections of the (γ,2e) and (e,3e) reactions carry information on two vacancy energy spectrum and on electron pair correlations in initial and final states of the target atom. Physical pictures of these processes are presented for two- and many-electron atoms. Simplest mechanisms of them are discussed, demonstrating some features which are waiting for experimental confirmation. Attention is given to high photon energy and even to relativistic energy region of these reactions. The energy distribution of outgoing relativistic electrons is qualitatively different from what it is for the nonrelativistic case. Origin and types of corrections to the simplest mechanisms and possible means of their detection are discussed. Role of different resonances: shape, giant, autoionizational, and Feschbach-type are considered. Results of calculations are compared with experimental data, mainly on double photoionization cross sections. Different possible objects as targets for the reactions are mentioned, including negative ions, excited atoms, molecules and clusters. Modification of the type of these reactions due to rather probable emission of the photon is discussed. Future of the domain is outlined. (orig.)

  10. Correlation analysis of electronic products with myopia in preschool and school aged children

    Directory of Open Access Journals (Sweden)

    Li-Li Sun

    2016-02-01

    Full Text Available AIM: To explore the influence of electronic products on myopia in preschool and school aged children, and the development regularities of myopia, to formulate reasonable guidelines for using eyes healthily, and lay a solid foundation for the prevention and control work. METHODS: This retrospective analysis enrolled 900 3~12 years old children from outpatients department, and all of them were established individualized archives, recording: uncorrected visual acuity, optometry, slit lamp, ophthalmoscopy, strabismus inspection results; recording eye usage condition on TVs, computers, mobile phones, iPad, homework, extra-curricular books. Statistical analyze the refractive status of each age group, the use of electronic products of different age groups and their correlation with refractive status. RESULTS: The number of preschool children with normal uncorrected visual acuity was more than that of early school-age children, and the difference was statistically significant(PP>0.05; the number of children aged 7~12(early school aged childrenwith myopia was more than that of children aged 3~6(preschool childrenand the difference was statistically significant(PCONCLUSION: For preschool children, it is necessary to conduct early screening, health guidance, the establishment of personalized medical records and one-to-one personalized guidance; it is also needed to avoid the arduous learning task with the stacking usage of eyes, to fight for myopia and to control the development of myopia. Therefore, to reduce the use of electronic products has become a topic worthy of further study.

  11. Monoenergetic electron parameters in a spheroid bubble model

    Science.gov (United States)

    Sattarian, H.; Sh., Rahmatallahpur; Tohidi, T.

    2013-02-01

    A reliable analytical expression for the potential of plasma waves with phase velocities near the speed of light is derived. The presented spheroid cavity model is more consistent than the previous spherical and ellipsoidal models and it explains the mono-energetic electron trajectory more accurately, especially at the relativistic region. The maximum energy of electrons is calculated and it is shown that the maximum energy of the spheroid model is less than that of the spherical model. The electron energy spectrum is also calculated and it is found that the energy distribution ratio of electrons ΔE/E for the spheroid model under the conditions reported here is half that of the spherical model and it is in good agreement with the experimental value in the same conditions. As a result, the quasi-mono-energetic electron output beam interacting with the laser plasma can be more appropriately described with this model.

  12. Monoenergetic electron parameters in a spheroid bubble model

    International Nuclear Information System (INIS)

    Sattarian, H.; Rahmatallahpur, Sh.; Tohidi, T.

    2013-01-01

    A reliable analytical expression for the potential of plasma waves with phase velocities near the speed of light is derived. The presented spheroid cavity model is more consistent than the previous spherical and ellipsoidal models and it explains the mono-energetic electron trajectory more accurately, especially at the relativistic region. The maximum energy of electrons is calculated and it is shown that the maximum energy of the spheroid model is less than that of the spherical model. The electron energy spectrum is also calculated and it is found that the energy distribution ratio of electrons ΔE/E for the spheroid model under the conditions reported here is half that of the spherical model and it is in good agreement with the experimental value in the same conditions. As a result, the quasi-mono-energetic electron output beam interacting with the laser plasma can be more appropriately described with this model. (physics of gases, plasmas, and electric discharges)

  13. Modelling Multivariate Autoregressive Conditional Heteroskedasticity with the Double Smooth Transition Conditional Correlation GARCH Model

    DEFF Research Database (Denmark)

    Silvennoinen, Annastiina; Teräsvirta, Timo

    In this paper we propose a multivariate GARCH model with a time-varying conditional correlation structure. The new Double Smooth Transition Conditional Correlation GARCH model extends the Smooth Transition Conditional Correlation GARCH model of Silvennoinen and Ter¨asvirta (2005) by including...... another variable according to which the correlations change smoothly between states of constant correlations. A Lagrange multiplier test is derived to test the constancy of correlations against the DSTCC-GARCH model, and another one to test for another transition in the STCC-GARCH framework. In addition......, other specification tests, with the aim of aiding the model building procedure, are considered. Analytical expressions for the test statistics and the required derivatives are provided. The model is applied to a selection of world stock indices, and it is found that time is an important factor affecting...

  14. 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......A linear slit setup has been used to obtain results of angular-correlation measurements in (a) tin single crystals in three orientations: [001], [100], and [110], (b) bismuth single crystals in four orientations: [111], [100], [1¯10], and [2¯1¯1], (c) solid and liquid tin and bismuth, and (d...... of the liquid-metal curves are smaller and of another form than the tails of polycrystalline curves; no Gaussian with only one adjustable constant factor can give a fit to both tails. No useful method for interpreting liquid-metal angular-correlation curves seems to exist. Two deformed bismuth samples gave...

  15. Analysis and modeling of electronic portal imaging exit dose measurements

    International Nuclear Information System (INIS)

    Pistorius, S.; Yeboah, C.

    1995-01-01

    In spite of the technical advances in treatment planning and delivery in recent years, it is still unclear whether the recommended accuracy in dose delivery is being achieved. Electronic portal imaging devices, now in routine use in many centres, have the potential for quantitative dosimetry. As part of a project which aims to develop an expert-system based On-line Dosimetric Verification (ODV) system we have investigated and modelled the dose deposited in the detector of a video based portal imaging system. Monte Carlo techniques were used to simulate gamma and x-ray beams in homogeneous slab phantom geometries. Exit doses and energy spectra were scored as a function of (i) slab thickness, (ii) field size and (iii) the air gap between the exit surface and the detector. The results confirm that in order to accurately calculate the dose in the high atomic number Gd 2 O 2 S detector for a range of air gaps, field sizes and slab thicknesses both the magnitude of the primary and scattered components and their effective energy need to be considered. An analytic, convolution based model which attempts to do this is proposed. The results of the simulation and the ability of the model to represent these data will be presented and discussed. This model is used to show that, after training, a back-propagation feed-forward cascade correlation neural network has the ability to identify and recognise the cause of, significant dosimetric errors

  16. Hall Thruster Thermal Modeling and Test Data Correlation

    Science.gov (United States)

    Myers, James; Kamhawi, Hani; Yim, John; Clayman, Lauren

    2016-01-01

    The life of Hall Effect thrusters are primarily limited by plasma erosion and thermal related failures. NASA Glenn Research Center (GRC) in cooperation with the Jet Propulsion Laboratory (JPL) have recently completed development of a Hall thruster with specific emphasis to mitigate these limitations. Extending the operational life of Hall thursters makes them more suitable for some of NASA's longer duration interplanetary missions. This paper documents the thermal model development, refinement and correlation of results with thruster test data. Correlation was achieved by minimizing uncertainties in model input and recognizing the relevant parameters for effective model tuning. Throughout the thruster design phase the model was used to evaluate design options and systematically reduce component temperatures. Hall thrusters are inherently complex assemblies of high temperature components relying on internal conduction and external radiation for heat dispersion and rejection. System solutions are necessary in most cases to fully assess the benefits and/or consequences of any potential design change. Thermal model correlation is critical since thruster operational parameters can push some components/materials beyond their temperature limits. This thruster incorporates a state-of-the-art magnetic shielding system to reduce plasma erosion and to a lesser extend power/heat deposition. Additionally a comprehensive thermal design strategy was employed to reduce temperatures of critical thruster components (primarily the magnet coils and the discharge channel). Long term wear testing is currently underway to assess the effectiveness of these systems and consequently thruster longevity.

  17. Sample selection and taste correlation in discrete choice transport modelling

    DEFF Research Database (Denmark)

    Mabit, Stefan Lindhard

    2008-01-01

    explain counterintuitive results in value of travel time estimation. However, the results also point at the difficulty of finding suitable instruments for the selection mechanism. Taste heterogeneity is another important aspect of discrete choice modelling. Mixed logit models are designed to capture...... the question for a broader class of models. It is shown that the original result may be somewhat generalised. Another question investigated is whether mode choice operates as a self-selection mechanism in the estimation of the value of travel time. The results show that self-selection can at least partly...... of taste correlation in willingness-to-pay estimation are presented. The first contribution addresses how to incorporate taste correlation in the estimation of the value of travel time for public transport. Given a limited dataset the approach taken is to use theory on the value of travel time as guidance...

  18. Higher genus correlators for the complex matrix model

    International Nuclear Information System (INIS)

    Ambjorn, J.; Kristhansen, C.F.; Makeenko, Y.M.

    1992-01-01

    In this paper, the authors describe an iterative scheme which allows us to calculate any multi-loop correlator for the complex matrix model to any genus using only the first in the chain of loop equations. The method works for a completely general potential and the results contain no explicit reference to the couplings. The genus g contribution to the m-loop correlator depends on a finite number of parameters, namely at most 4g - 2 + m. The authors find the generating functional explicitly up to genus three. The authors show as well that the model is equivalent to an external field problem for the complex matrix model with a logarithmic potential

  19. SLAC's Polarized Electron Source LaserSystem and Minimization of Helicity Correlations for the E-158 Parity Violation Experiment

    CERN Document Server

    Humensky, T

    2002-01-01

    SLAC E-158 is an experiment designed to make the first measurement of parity violation in Moeller scattering. E-158 will measure the right-left cross-section asymmetry, A sub L sub R sup M sup o sup e sup l sup l sup e sup r , in the elastic scattering of a 45-GeV polarized electron beam off unpolarized electrons in a liquid hydrogen target. E-158 plans to measure the expected Standard Model asymmetry of approx 10 sup - sup 7 to an accuracy of better than 10 sup - sup 8. To make this measurement, the polarized electron source requires for operation an intense circularly polarized laser beam and the ability to quickly switch between right- and left-helicity polarization states with minimal right-left helicity-correlated asymmetries in the resulting beam parameters (intensity, position, angle, spot size, and energy), sup b sup e sup a sup m A sub L sub R 's. This laser beam is produced by a unique SLAC-designed flashlamp-pumped Ti:Sapphire laser and is propagated through a carefully designed set of polarization...

  20. 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.

  1. Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities.

    Science.gov (United States)

    Holguín-Gallego, Fernando José; Chávez-Calvillo, Rodrigo; García-Revilla, Marco; Francisco, Evelio; Pendás, Ángel Martín; Rocha-Rinza, Tomás

    2016-07-15

    The electronic energy partition established by the Interacting Quantum Atoms (IQA) approach is an important method of wavefunction analyses which has yielded valuable insights about different phenomena in physical chemistry. Most of the IQA applications have relied upon approximations, which do not include either dynamical correlation (DC) such as Hartree-Fock (HF) or external DC like CASSCF theory. Recently, DC was included in the IQA method by means of HF/Coupled-Cluster (CC) transition densities (Chávez-Calvillo et al., Comput. Theory Chem. 2015, 1053, 90). Despite the potential utility of this approach, it has a few drawbacks, for example, it is not consistent with the calculation of CC properties different from the total electronic energy. To improve this situation, we have implemented the IQA energy partition based on CC Lagrangian one- and two-electron orbital density matrices. The development presented in this article is tested and illustrated with the H2 , LiH, H2 O, H2 S, N2 , and CO molecules for which the IQA results obtained under the consideration of (i) the CC Lagrangian, (ii) HF/CC transition densities, and (iii) HF are critically analyzed and compared. Additionally, the effect of the DC in the different components of the electronic energy in the formation of the T-shaped (H2 )2 van der Waals cluster and the bimolecular nucleophilic substitution between F(-) and CH3 F is examined. We anticipate that the approach put forward in this article will provide new understandings on subjects in physical chemistry wherein DC plays a crucial role like molecular interactions along with chemical bonding and reactivity. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  2. Novel extension of the trap model for electrons in liquid hydrocarbons

    International Nuclear Information System (INIS)

    Jamal, M.A.; Watt, D.E.

    1981-01-01

    A novel extension for the trap model of electron mobilities in liquid hydrocarbons is described. The new model assumes: (a) two main types of electron trap exist in liquid hydrocarbons, one is deep and the second is shallow; (b) these traps are the same in all liquid alkanes. The difference in electron mobilities in different alkanes is accounted for by the difference in the frequency of electron trapping in each state. The probability of trapping in each state has been evaluated from the known structures of the normal alkanes. Electron mobilities in normal alkanes (C 3 -C 10 ) show a very good correlation with the probability of trapping in deep traps, suggesting that the C-C bonds are the main energy sinks of the electron. A mathematical formula which expresses the electron mobility in terms of the probability of trapping in deep traps has been found from the Arrhenius relationship between electron mobilities and probability of trapping. The model has been extended for branched alkanes and the relatively high electron mobilities in globular alkanes has been explained by the fact that each branch provides some degree of screening to the skeleton structure of the molecule resulting in reduction of the probability of electron interaction with the molecular skeleton. (author)

  3. Long-range correlations in Boltzmann-Langevin model

    International Nuclear Information System (INIS)

    Ayik, S.

    1994-01-01

    The average phase-space density described by the Boltzmann-Langevin model can largely deviate from the one provided by the Boltzmann-Uhling-Uhlenbeck model, due to the non-linear evolution of density fluctuations. This aspect is investigated for long-wavelength, small density fluctuations in the framework of a memory incorporated Boltzmann-Langevin model. It is shown that the correlations associated with density fluctuations yield a collision term describing coupling between the collective vibrations and the single-particle degrees of freedom, which may play an important role in damping of collective motion in both the stable and unstable regions. (orig.)

  4. Many-particle correlations in quasi-two-dimensional electron-hole systems

    International Nuclear Information System (INIS)

    Nikolaev, Valentin

    2002-01-01

    This thesis reports a theoretical investigation of many-particle correlation effects in semiconductor heterostructures containing quantum wells. Particular attention is paid towards quasi-particle pair correlations. Using the Green's function technique and the ladder approximation as a basis, the generalized mass action law, which describes the redistribution of particles between correlated and uncorrelated states in quasi-two-dimensional systems for different temperatures and total densities, is derived. The expression is valid beyond the low-density limit, which allows us to investigate the transition of the system from a dilute exciton gas to a dense electron-hole plasma. A generalized Levinson theorem, which takes k-space filling into account, is formulated. Screening in quasi-two-dimensional systems is analyzed rigorously. Firstly, the qualitatively new mechanism of static local screening by indirect excitons is studied using the simple Thomas-Fermi approximation. Then, a detailed many-body description suitable for a proper account of dynamic screening by a quasi-2D electron-hole plasma, and consistent with the previously derived mass action law, is provided. The generalized Lindhard approximation and excitonic plasmon-pole approximations are also derived. The theory is applied to single and double quantum wells. A self-consistent procedure is developed for numerical investigation of the ionization degree of an electron-hole plasma at different values of temperature/exciton Rydberg ratios. This procedure accounts for screening, k-space filling (exciton bleaching), and the formation of excitons. An abrupt jump in the value of the ionization degree that happens with an increase of the carrier density or temperature (Mott transition) is found in a certain density-temperature region. It has been found that the critical density of the Mott transition for indirect excitons may be much smaller than that for direct excitons. A suggestion has been made that some of the

  5. Distributing Correlation Coefficients of Linear Structure-Activity/Property Models

    Directory of Open Access Journals (Sweden)

    Sorana D. BOLBOACA

    2011-12-01

    Full Text Available Quantitative structure-activity/property relationships are mathematical relationships linking chemical structure and activity/property in a quantitative manner. These in silico approaches are frequently used to reduce animal testing and risk-assessment, as well as to increase time- and cost-effectiveness in characterization and identification of active compounds. The aim of our study was to investigate the pattern of correlation coefficients distribution associated to simple linear relationships linking the compounds structure with their activities. A set of the most common ordnance compounds found at naval facilities with a limited data set with a range of toxicities on aquatic ecosystem and a set of seven properties was studied. Statistically significant models were selected and investigated. The probability density function of the correlation coefficients was investigated using a series of possible continuous distribution laws. Almost 48% of the correlation coefficients proved fit Beta distribution, 40% fit Generalized Pareto distribution, and 12% fit Pert distribution.

  6. A kinetic model for runaway electrons in the ionosphere

    Directory of Open Access Journals (Sweden)

    G. Garcia

    2006-09-01

    Full Text Available Electrodynamic models and measurements with satellites and incoherent scatter radars predict large field aligned current densities on one side of the auroral arcs. Different authors and different kinds of studies (experimental or modeling agree that the current density can reach up to hundreds of µA/m2. This large current density could be the cause of many phenomena such as tall red rays or triggering of unstable ion acoustic waves. In the present paper, we consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a static electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. We present the essential elements of this collision operator: the Langevin equation for electrons/ions and electrons/electrons collisions and the Monte-Carlo and null collision methods for electrons/neutrals collisions. A computational example is given illustrating the approach to equilibrium and the impact of the different terms (electrons/electrons and electrons/ions collisions on the one hand and electrons/neutrals collisions on the other hand. Then, a parallel electric field is applied in a new sample run. In this run, the electrons move in the z direction parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density, up to 20% of the total current density.

  7. A kinetic model for runaway electrons in the ionosphere

    Directory of Open Access Journals (Sweden)

    G. Garcia

    2006-09-01

    Full Text Available Electrodynamic models and measurements with satellites and incoherent scatter radars predict large field aligned current densities on one side of the auroral arcs. Different authors and different kinds of studies (experimental or modeling agree that the current density can reach up to hundreds of µA/m2. This large current density could be the cause of many phenomena such as tall red rays or triggering of unstable ion acoustic waves. In the present paper, we consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a static electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. We present the essential elements of this collision operator: the Langevin equation for electrons/ions and electrons/electrons collisions and the Monte-Carlo and null collision methods for electrons/neutrals collisions. A computational example is given illustrating the approach to equilibrium and the impact of the different terms (electrons/electrons and electrons/ions collisions on the one hand and electrons/neutrals collisions on the other hand. Then, a parallel electric field is applied in a new sample run. In this run, the electrons move in the z direction parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density, up to 20% of the total current density.

  8. FTL Quantum Models of the Photon and the Electron

    International Nuclear Information System (INIS)

    Gauthier, Richard F.

    2007-01-01

    A photon is modeled by an uncharged superluminal quantum moving at 1.414c along an open 45-degree helical trajectory with radius R = λ/2π (where λ is the helical pitch or wavelength). A mostly superluminal spatial model of an electron is composed of a charged pointlike quantum circulating at an extremely high frequency ( 2.5 x 1020 hz) in a closed, double-looped hehcal trajectory whose helical pitch is one Compton wavelength h/mc. The quantum has energy and momentum but not rest mass, so its speed is not limited by c. sThe quantum's speed is superluminal 57% of the time and subluminal 43% of the time, passing through c twice in each trajectory cycle. The quantum's maximum speed in the electron's rest frame is 2.515c and its minimum speed is .707c. The electron model's helical trajectory parameters are selected to produce the electron's spin (ℎ/2π)/2 and approximate (without small QED corrections) magnetic moment e(ℎ/2π)/2m (the Bohr magneton μB) as well as its Dirac equation-related 'jittery motion' angular frequency 2mc2/(ℎ/2π), amplitude (ℎ/2π)/2mc and internal speed c. The two possible helicities of the electron model correspond to the electron and the positron. With these models, an electron is like a closed circulating photon. The electron's inertia is proposed to be related to the electron model's circulating internal Compton momentum mc. The internal superluminalily of the photon model, the internal superluminahty/subluminality of the electron model, and the proposed approach to the electron's inertia as ''momentum at rest'' within the electron, could be relevant to possible mechanisms of superluminal communication and transportation

  9. Integrated Transmission Electron and Single‐Molecule Fluorescence Microscopy Correlates Reactivity with Ultrastructure in a Single Catalyst Particle

    OpenAIRE

    Hendriks, Frank C.; Mohammadian, Sajjad; Ristanović, Zoran; Kalirai, Sam; Meirer, Florian; Vogt, Eelco T. C.; Bruijnincx, Pieter C. A.; Gerritsen, Hans C.; Weckhuysen, Bert M.

    2017-01-01

    Abstract Establishing structure–activity relationships in complex, hierarchically structured nanomaterials, such as fluid catalytic cracking (FCC) catalysts, requires characterization with complementary, correlated analysis techniques. An integrated setup has been developed to perform transmission electron microscopy (TEM) and single‐molecule fluorescence (SMF) microscopy on such nanostructured samples. Correlated structure–reactivity information was obtained for 100 nm thin, microtomed secti...

  10. Integrated Transmission Electron and Single-Molecule Fluorescence Microscopy Correlates Reactivity with Ultrastructure in a Single Catalyst Particle

    OpenAIRE

    Hendriks, Frank C.; Mohammadian, Sajjad; Ristanovic, Zoran; Kalirai, Samanbir; Meirer, Florian; Vogt, Eelco T. C.; Bruijnincx, Pieter C. A.; Gerritsen, Hans; Weckhuysen, Bert M.

    2018-01-01

    Establishing structure–activity relationships in complex, hierarchically structured nanomaterials, such as fluid catalytic cracking (FCC) catalysts, requires characterization with complementary, correlated analysis techniques. An integrated setup has been developed to perform transmission electron microscopy (TEM) and single-molecule fluorescence (SMF) microscopy on such nanostructured samples. Correlated structure–reactivity information was obtained for 100 nm thin, microtomed sections of a ...

  11. Response to letter “Electron correlation and relativity of the 5f electrons in the U−Zr alloy system”

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Wei [Materials Science Program, University of Wisconsin-Madison, Madison, WI 53706 (United States); Marianetti, Chris A. [Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027 (United States); Morgan, Dane, E-mail: ddmorgan@wisc.edu [Materials Science Program, University of Wisconsin-Madison, Madison, WI 53706 (United States); Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI 53706 (United States)

    2016-08-01

    In the Letter [Söderlind et al., J. Nucl. Mater. 444, 356 (2014)], Söderlind et al. state their interpretation that 1) we view electron correlation to be strong and including spin-orbit coupling (SOC) to be necessary for U metal and U−Zr alloy in our article [Xiong et al., J. Nucl. Mater. 443, 331 (2013)]. Further, they argue that 2) density functional theory (DFT) without adding the Hubbard U potential, especially when solved using all electron methods, already models U and U−Zr accurately, and 3) adding the Hubbard U potential to DFT in DFT + U models U and U−Zr worse than DFT according to volume, bulk modulus, and magnetic moments predicted from their calculations of the γU phase of elemental U metal. With respect to Söderlind et al.’s interpretation 1), we clarify that our opinions are that U and U−Zr are not strongly, but weakly to moderately correlated and that including SOC is beneficial but not necessary for modeling most ground state properties of U and U−Zr. With respect to Söderlind et al.’s argument 2) we demonstrate that previously neglected and very recent experimental data suggest that DFT in Söderlind's full-potential linear muffin-tin orbital calculations [Söderlind, Phys. Rev. B 66, 085113 (2002)] in fact models the bulk modulus and elastic constants of αU with errors considerably larger than other related elements, e.g., most transition metals. With respect to Söderlind et al.’s argument 3) we argue that they have inappropriately focused on just one phase (the BCC γU phase of U metal), neglecting the other phases which represent the majority of our evidence, and made overgeneralizations based on results at only one U{sub eff} value of 2 eV. We therefore maintain our original conclusion that the accuracy of DFT for modeling U and U−Zr has room for improvement and DFT + U can be of value for this purpose on at least some ground state properties.

  12. Phase-Space Models of Solitary Electron Hoies

    DEFF Research Database (Denmark)

    Lynov, Jens-Peter; Michelsen, Poul; Pécseli, Hans

    1985-01-01

    Two different phase-space models of solitary electron holes are investigated and compared with results from computer simulations of an actual laboratory experiment, carried out in a strongly magnetized, cylindrical plasma column. In the two models, the velocity distribution of the electrons...

  13. Uncertainty importance measure for models with correlated normal variables

    International Nuclear Information System (INIS)

    Hao, Wenrui; Lu, Zhenzhou; Wei, Pengfei

    2013-01-01

    In order to explore the contributions by correlated input variables to the variance of the model output, the contribution decomposition of the correlated input variables based on Mara's definition is investigated in detail. By taking the quadratic polynomial output without cross term as an illustration, the solution of the contribution decomposition is derived analytically using the statistical inference theory. After the correction of the analytical solution is validated by the numerical examples, they are employed to two engineering examples to show their wide application. The derived analytical solutions can directly be used to recognize the contributions by the correlated input variables in case of the quadratic or linear polynomial output without cross term, and the analytical inference method can be extended to the case of higher order polynomial output. Additionally, the origins of the interaction contribution of the correlated inputs are analyzed, and the comparisons of the existing contribution indices are completed, on which the engineer can select the suitable indices to know the necessary information. At last, the degeneration of the correlated inputs to the uncorrelated ones and some computational issues are discussed in concept

  14. Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.

    Science.gov (United States)

    Tanaka, Shigenori; Mochizuki, Yuji; Komeiji, Yuto; Okiyama, Yoshio; Fukuzawa, Kaori

    2014-06-14

    Recent developments in the fragment molecular orbital (FMO) method for theoretical formulation, implementation, and application to nano and biomolecular systems are reviewed. The FMO method has enabled ab initio quantum-mechanical calculations for large molecular systems such as protein-ligand complexes at a reasonable computational cost in a parallelized way. There have been a wealth of application outcomes from the FMO method in the fields of biochemistry, medicinal chemistry and nanotechnology, in which the electron correlation effects play vital roles. With the aid of the advances in high-performance computing, the FMO method promises larger, faster, and more accurate simulations of biomolecular and related systems, including the descriptions of dynamical behaviors in solvent environments. The current status and future prospects of the FMO scheme are addressed in these contexts.

  15. Electronic properties of CdWO{sub 4}: Use of hybrid exchange and correlation functionals

    Energy Technology Data Exchange (ETDEWEB)

    Meena, B. S., E-mail: bsmphysics@gmail.com; Mund, H. S.; Ahuja, B. L. [Department of Physics, University College of Science, M. L. Sukhadia University, Udaipur-313001 (India); Heda, N. L. [Department of Pure and Applied Physics, University of Kota, Kota-324010 (India)

    2016-05-23

    Energy bands, density of states (DOS), Mulliken population (MP) and electron momentum densities (EMDs) of CdWO{sub 4} are presented using hybrid exchange and correlation functionals namely B3LYP, B3PW and PBE0. To validate the present hybrid potentials, theoretical EMDs have been compared with the experimental Compton profile. It is found that LCAO-B3LYP based Compton profile gives a better agreement with experiment than other theoretical profiles. The energy bands and DOS show a wide band gap semiconducting nature of CdWO{sub 4}. The theoretical band gap obtained using B3LYP scheme reconciles well with the available experimental data. In addition, we have also presented the anisotropies in EMDs along [100], [110] and [001] directions and the bonding effects using the MP data.

  16. Inductive crystal field control in layered metal oxides with correlated electrons

    International Nuclear Information System (INIS)

    Balachandran, P. V.; Cammarata, A.; Rondinelli, J. M.; Nelson-Cheeseman, B. B.; Bhattacharya, A.

    2014-01-01

    We show that the NiO 6 crystal field energies can be tailored indirectly via heterovalent A cation ordering in layered (La,A)NiO 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] 1+ and neutral [AO] 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 4 and LaBaNiO 4 with distortions favoring enhanced Ni e 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

  17. In-situ Indentation and Correlated Precession Electron Diffraction Analysis of a Polycrystalline Cu Thin Film

    Science.gov (United States)

    Guo, Qianying; Thompson, Gregory B.

    2018-04-01

    In-situ TEM nanoindentation of a polycrystalline Cu film was cross-correlated with precession electron diffraction (PED) to quantify the microstructural evolution. The use of PED is shown to clearly reveal features, such as grain size, that are easily masked by diffraction contrast created by the deformation. Using PED, the accompanying grain refinement and change in texture as well as the preservation of specific grain boundary structures, including a ∑3 boundary, under the indent impression were quantified. The nucleation of dislocations, evident in low-angle grain boundary formations, was also observed under the indent. PED quantification of texture gradients created by the indentation process linked well to bend contours observed in the bright-field images. Finally, PED enabled generating a local orientation spread map that gave an approximate estimation of the spatial distribution of strain created by the indentation impression.

  18. 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.

  19. Correlated electron capture and inner-shell excitation measurements in ion-atom collisions

    International Nuclear Information System (INIS)

    Tanis, J.A.; Bernstein, E.M.; Clark, M.W.

    1985-01-01

    In an ion-atom collision projectile excitation and charge transfer (electron capture) may occur together in a single encounter. If the excitation and capture are correlated, then the process is called resonant transfer and excitation (RTE); if they are uncorrelated, then the process is termed nonresonant transfer and excitation (NTE). Experimental work to date has shown the existence of RTE and provided strong evidence for NTE. Results presented here provide information on the relative magnitudes of RTE and NTE, the charge state dependence of RTE, the effect of the target momentum distribution on RTE, the magnitude of L-shell RTE compared to K-shell RTE, and the target Z dependences of RTE and NTE. 15 refs., 5 figs

  20. 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.