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

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.

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)

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.

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.)

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.)

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

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

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)

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

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.)

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

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.

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.

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.))

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

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

Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

International Nuclear Information System (INIS)

Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon

2015-01-01

The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF − and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN + , and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects

Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

Energy Technology Data Exchange (ETDEWEB)

Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave., Urbana, Illinois 61801 (United States)

2015-06-07

The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF{sup −} and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN{sup +}, and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects.

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)

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.

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.

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.

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

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)

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

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.

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.

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.

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....

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

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)

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...

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

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)

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

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.

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)

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.

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

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

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)

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)

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...

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

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

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

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.)

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.)

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

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)

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

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)

Final Technical Report, Grant DE-FG02-91ER45443: Heavy fermions and other highly correlated electron systems

International Nuclear Information System (INIS)

Schlottmann, P.

1998-01-01

Properties of highly correlated electrons, such as heavy fermion compounds, metal-insulator transitions, one-dimensional conductors and systems of restricted dimensionality are studied theoretically. The main focus is on Kondo insulators and impurity bands due to Kondo holes, the low-temperature magnetoresistivity of heavy fermion alloys, the n-channel Kondo problem, mesoscopic systems and one-dimensional conductors

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.

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

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.

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.

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)

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.

Resonant X-ray scattering in correlated systems

Energy Technology Data Exchange (ETDEWEB)

Murakami, Youichi [High Energy Accelerator Research Organization, Tsukuba, Ibaraki (Japan). Inst. of Materials Structure Science; Ishihara, Sumio (ed.) [Tohoku Univ., Sendai, Miyagi (Japan). Dept. of Physics

2017-03-01

The research and its outcomes presented here is devoted to the use of X-ray scattering to study correlated electron systems and magnetism. Different X-ray based methods are provided to analyze three dimensional electron systems and the structure of transition-metal oxides. Finally the observation of multipole orderings with X-ray diffraction is shown.

Resonant x-ray scattering in correlated systems

CERN Document Server

Ishihara, Sumio

2017-01-01

The research and its outcomes presented here is devoted to the use of x-ray scattering to study correlated electron systems and magnetism. Different x-ray based methods are provided to analyze three dimensional electron systems and the structure of transition-metal oxides. Finally the observation of multipole orderings with x-ray diffraction is shown.

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.

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.

High-resolution x-ray scattering studies of charge ordering in highly correlated electron systems

International Nuclear Information System (INIS)

Ghazi, M.E.

2002-01-01

Many important properties of transition metal oxides such as, copper oxide high-temperature superconductivity and colossal magnetoresistance (CMR) in manganites are due to strong electron-electron interactions, and hence these systems are called highly correlated systems. These materials are characterised by the coexistence of different kinds of order, including charge, orbital, and magnetic moment. This thesis contains high-resolution X-ray scattering studies of charge ordering in such systems namely the high-T C copper oxides isostructural system, La 2-x Sr x NiO 4 with various Sr concentrations (x = 0.33 - 0.2), and the CMR manganite system, Nd 1/2 Sr 1/2 MnO 3 . It also includes a review of charge ordering in a large variety of transition metal oxides, such as ferrates, vanadates, cobaltates, nickelates, manganites, and cuprates systems, which have been reported to date in the scientific literature. Using high-resolution synchrotron X-ray scattering, it has been demonstrated that the charge stripes exist in a series of single crystals of La 2-x Sr x NiO 4 with Sr concentrations (x = 0.33 - 0.2) at low temperatures. Satellite reflections due to the charge ordering were found with the wavevector (2ε, 0, 1) below the charge ordering transition temperature, T CO , where 2ε is the amount of separation from the corresponding Bragg peak. The charge stripes are shown to be two-dimensional in nature both by measurements of their correlation lengths and by measurement of the critical exponents of the charge stripe melting transition with an anomaly at x = 0.25. The results show by decreasing the hole concentration from the x = 0.33 to 0.2, the well-correlated charge stripes change to a glassy state at x = 0.25. The electronic transition into the charge stripe phase is second-order without any corresponding structural transition. Above the second-order transition critical scattering was observed due to fluctuations into the charge stripe phase. In a single-crystal of Nd

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

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

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.

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.

Ferromagnetic instabilities in disordered systems in the limit of strong correlations

International Nuclear Information System (INIS)

Magalhaes, A.N.; Troper, A.; Gomes, A.A.

1976-05-01

One derives the criterion for ferromagnetic instabilities in hybridized disordered systems, e.g. transition metal like systems and actinides, within the Coherent Potential Approximation (CPA), the electron-electron correlations being described by Hubbard' approximation. In the case of actinides, one treats approximately the motion of d electrons while the diagonal disorder within the f band is fully taken into account. In the case of a trnsition metal like system, except for Hubbard's approximation in dealing with d-d electron correlations, our procedure is exact within the spirit of CPA

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.

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

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.

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.

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.)

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.

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.

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.

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

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.)

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.

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

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.

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

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

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

Effects of electron-electron interactions on electronic transport in disordered systems

International Nuclear Information System (INIS)

Foley, Simon Timothy

2002-01-01

This thesis is concerned with the role of electron-electron interactions on electronic transport in disordered systems. We first consider a novel non-linear sigma model in order to microscopically treat the effects of disorder and electronic interaction. We successfully reproduce the perturbative results for the zero-bias anomaly and the interaction correction to the conductivity in a weakly disordered system, and discuss possible directions for future work. Secondly we consider the fluctuations of the dephasing rate for a closed diffusive and quantum dot system. Using the Keldysh technique we derive an expression for the inelastic scattering rate with which we self-consistently obtain the fluctuations in the dephasing rate. For the diffusive regime we find the relative fluctuations is given by F ∼ (L φ /L) 2 /g 2 , where g is the dimensionless conductance, L φ is the dephasing length and L is the sample size. For the quantum dot regime we find a perturbative divergence due to the presence of the zero mode. By mapping divergent diagrams to those for the two-level correlation function, we conjecture the existence of an exact relation between the two. Finally we discuss the consequences of this relation. (author)

Theoretical development and first-principles analysis of strongly correlated systems

Energy Technology Data Exchange (ETDEWEB)

Liu, Chen [Iowa State Univ., Ames, IA (United States)

2016-12-17

A variety of quantum many-body methods have been developed for studying the strongly correlated electron systems. We have also proposed a computationally efficient and accurate approach, named the correlation matrix renormalization (CMR) method, to address the challenges. The initial implementation of the CMR method is designed for molecules which have theoretical advantages, including small size of system, manifest mechanism and strongly correlation effect such as bond breaking process. The theoretic development and benchmark tests of the CMR method are included in this thesis. Meanwhile, ground state total energy is the most important property of electronic calculations. We also investigated an alternative approach to calculate the total energy, and extended this method for magnetic anisotropy energy (MAE) of ferromagnetic materials. In addition, another theoretical tool, dynamical mean- field theory (DMFT) on top of the DFT , has also been used in electronic structure calculations for an Iridium oxide to study the phase transition, which results from an interplay of the d electrons' internal degrees of freedom.

Quantum Transport in Strongly Correlated Systems

DEFF Research Database (Denmark)

Bohr, Dan

2007-01-01

the density matrix renormalization group (DMRG) method. We present two DMRG setups for calculating the linear conductance of strongly correlated nanostructures in the infinitesimal source-drain voltage regime. The first setup describes the leads by modified real-space tight-binding chains, whereas the second....... Thus both coherence and correlation effects are important in this model, and the methods applied should be able to handle both these effects rigorously. We present the DMRG setup for this model and benchmark against existing Greens function results for the model. Then we present initial DMRG results...... screening plays a much less significant role than in bulk systems due to the reduced size of the objects, therefore making it necessary to consider the importance of correlations between electrons. The work presented in this thesis deals with quantum transport through strongly correlated systems using...

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)

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.

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.

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.

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)

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.

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.

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...

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.

Inner-shell correlations and Sturm expansions in coupled perturbation calculations of atomic systems

International Nuclear Information System (INIS)

Sherstyuk, A.I.; Solov'eva, G.S.

1995-01-01

It is shown that virtual Hartree-Fock orbitals in Sturm-type expansions can be used to calculate the response of atomic systems to an external field within the framework of the coupled perturbation theory with allowance for correlation effects. The corrected electron-electron interaction in a system with field-distorted orbitals is considered by adding a nonlocal potential to a one-electron Hartree-Fock operator within each group of equivalent elections. The remaining correlation effects are calculated by solving a system of equations for corrections to the radial functions. The system is solved iteratively, with each subsequent iteration corresponding to a correction of an increasingly higher order in the electron--electron interaction. The explicit expression derived for the polarizability contains one-and two-particle radial integrals of the Sturm functions

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.

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.

High energy electron radiography system design and simulation study of beam angle-position correlation and aperture effect on the images

International Nuclear Information System (INIS)

Zhao, Quantang; Cao, S.C.; Liu, M.; Sheng, X.K.; Wang, Y.R.; Zong, Y.; Zhang, X.M.; Jing, Y.; Cheng, R.; Zhao, Y.T.; Zhang, Z.M.; Du, Y.C.; Gai, W.

2016-01-01

A beam line dedicated to high-energy electron radiography experimental research with linear achromat and imaging lens systems has been designed. The field of view requirement on the target and the beam angle-position correlation correction can be achieved by fine-tuning the fields of the quadrupoles used in the achromat in combination with already existing six quadrupoles before the achromat. The radiography system is designed by fully considering the space limitation of the laboratory and the beam diagnostics devices. Two kinds of imaging lens system, a quadruplet and an octuplet system are integrated into one beam line with the same object plane and image plane but with different magnification factor. The beam angle-position correlation on the target required by the imaging lens system and the aperture effect on the images are studied with particle tracking simulation. It is shown that the aperture position is also correlated to the beam angle-position on the target. With matched beam on the target, corresponding aperture position and suitable aperture radius, clear pictures can be imaged by both lens systems. The aperture is very important for the imaging. The details of the beam optical requirements, optimized parameters and the simulation results are presented.

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

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.

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

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.

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

Electron beam position stabilization with a piezo-electric optical correction system

CERN Document Server

Averett, T; McKeown, R D; Pitt, M

1999-01-01

A piezo-electrically controlled optical correction system was successfully used to reduce the helicity-correlated pulse-to-pulse position differences of a laser spot to better than +-100 nm at a pulse rate of 600 Hz. Using a simple feedback algorithm, average position differences of DELTA x-bar=-3.5+-4.2 nm and DELTA y-bar=2.6+-6.6 nm were obtained over a 6 h period. This optical correction system was successfully used in the polarized electron source at the Bates Linear Accelerator Center to stabilize the position of the electron beam during the recent SAMPLE experiment. Because this experiment measures a parity violating signal at the 10 sup - sup 6 level, it is sensitive to systematic effects which are correlated with the helicity of the incident electrons. One potentially large systematic effect is the helicity-correlated motion of the incident electron beam. By using this optical correction system, electron beam position differences at the location of the experiment were routinely kept well below +-100 n...

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

Atomic physics of strongly correlated systems

International Nuclear Information System (INIS)

Lin, C.D.

1986-01-01

This abstract summarizes the progress made in the last year and the future plans of our research in the study of strongly correlated atomic systems. In atomic structure and atomic spectroscopy we are investigating the classification and supermultiplet structure of doubly excited states. We are also beginning the systematic study of triply excited states. In ion-atom collisions, we are exploring an AO-MO matching method for treating multi-electron collision systems to extract detailed information such as subshell cross sections, alignment and orientation parameters, etc. We are also beginning ab initio calculations on the angular distributions for electron transfer processes in low-energy (about 10-100eV/amu) ion-atom collisions in a full quantum mechanical treatment of the motion of heavy particles

Electronics and electronic systems

CERN Document Server

Olsen, George H

1987-01-01

Electronics and Electronic Systems explores the significant developments in the field of electronics and electronic devices. This book is organized into three parts encompassing 11 chapters that discuss the fundamental circuit theory and the principles of analog and digital electronics. This book deals first with the passive components of electronic systems, such as resistors, capacitors, and inductors. These topics are followed by a discussion on the analysis of electronic circuits, which involves three ways, namely, the actual circuit, graphical techniques, and rule of thumb. The remaining p

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.

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

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.

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

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

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

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)

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.

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

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

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.

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.

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

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

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

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.)

Electronic Correlations, Jahn-Teller Distortions and Mott Transition to Superconductivity in Alkali-C60 Compounds

Directory of Open Access Journals (Sweden)

Alloul H.

2012-03-01

Full Text Available The discovery in 1991 of high temperature superconductivity (SC in A3C60 compounds, where A is an alkali ion, has been rapidly ascribed to a BCS mechanism, in which the pairing is mediated by on ball optical phonon modes. While this has lead to consider that electronic correlations were not important in these compounds, further studies of various AnC60 with n=1, 2, 4 allowed to evidence that their electronic properties cannot be explained by a simple progressive band filling of the C60 six-fold degenerate t1u molecular level. This could only be ascribed to the simultaneous influence of electron correlations and Jahn-Teller Distortions (JTD of the C60 ball, which energetically favour evenly charged C60 molecules. This is underlined by the recent discovery of two expanded fulleride Cs3C60 isomeric phases which are Mott insulators at ambient pressure. Both phases undergo a pressure induced first order Mott transition to SC with a (p, T phase diagram displaying a dome shaped SC, a common situation encountered nowadays in correlated electron systems. NMR experiments allowed us to study the magnetic properties of the Mott phases and to evidence clear deviations from BCS expectations near the Mott transition. So, although SC involves an electron-phonon mechanism, the incidence of electron correlations has an importance on the electronic properties, as had been anticipated from DMFT calculations.

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)

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.

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)

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.

Many-body correlation effects in the spatially separated electron and hole layers in the coupled quantum wells

Energy Technology Data Exchange (ETDEWEB)

Babichenko, V.S. [RRC Kurchatov Institute, Kurchatov Sq., 1, 123182 Moscow (Russian Federation); Polishchuk, I.Ya., E-mail: iyppolishchuk@gmail.com [RRC Kurchatov Institute, Kurchatov Sq., 1, 123182 Moscow (Russian Federation); Moscow Institute of Physics and Technology, 141700, 9, Institutskii per., Dolgoprudny, Moscow Region (Russian Federation)

2014-11-15

The many-body correlation effects in the spatially separated electron and hole layers in the coupled quantum wells are investigated. A special case of the many-component electron–hole system is considered. It is shown that if the hole mass is much greater than the electron mass, the negative correlation energy is mainly determined by the holes. The ground state of the system is found to be the 2D electron–hole liquid with the energy smaller than the exciton phase. It is shown that the system decays into the spatially separated neutral electron–hole drops if the initially created charge density in the layers is smaller than the certain critical value n{sub eq}.

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...

[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

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

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

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.

Correlations in clusters and related systems. New perspectives on the many-body problem

International Nuclear Information System (INIS)

Connerade, J.P.

1996-01-01

The contents of the present volume are the proceedings of an Adriatico Research Conference, held at the International Centre for Theoretical Physics in Trieste from 26 to 29 July 1994. The theme of the conference covered many aspects of cooperative effects, beginning with giant resonances in many-electron systems, and particularly in new objects such as metallic clusters, in which collective electron dynamics are a novel feature. The relationship of these resonances with comparable features in nuclear and solid state physics was extensively discussed. Related effects, such as instabilities of valence both in clusters and in solids were explored. Clusters allow one to track the evolution of certain properties from the free atom to the solid state limits as a function of size. The giant resonances concerned not only intra-atomic excitations, but also correlated motions of all delocalized electrons within the cluster. Other systems with unusual properties, such as negative ions, in which correlations play an important role, were also considered. Finally, dynamical effects and the possible interactions between electron-electron correlations and high laser fields were envisaged

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

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

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.

Correlated nuclear and electronic dynamics in photoionized systems studied by quantum and mixed quantum-classical approaches

International Nuclear Information System (INIS)

Li, Zheng

2014-09-01

The advent of free electron lasers and high harmonic sources enables the investigation of electronic and nuclear dynamics of molecules and solids with atomic spatial resolution and femtosecond/attosecond time resolution, using bright and ultrashort laser pulses of frequency from terahertz to hard x-ray range. With the help of ultrashort laser pulses, the nuclear and electronic dynamics can be initiated, monitored and actively controlled at the typical time scale in the femtosecond to attosecond realm. Meanwhile, theoretical tools are required to describe the underlying mechanism. This doctoral thesis focuses on the development of theoretical tools based on full quantum mechanical multiconfiguration time-dependent Hartree (MCTDH) and mixed quantum classical approaches, which can be applied to describe the dynamical behavior of gas phase molecules and strongly correlated solids in the presence of ultrashort laser pulses. In the first part of this thesis, the focus is on the motion of electron holes in gas phase molecular ions created by extreme ultraviolet (XUV) photoionization and watched by spectroscopic approaches. The XUV photons create electron-hole in the valence orbitals of molecules by photoionization, the electron hole, as a positively charged quasi-particle, can then interact with the nuclei and the rest of electrons, leading to coupled non-Born-Oppenheimer dynamics. I present our study on electron-hole relaxation dynamics in valence ionized molecular ions of moderate size, using quantum wave packet and mixed quantum-classical approaches, using photoionized [H + (H 2 O) n ] + molecular ion as example. We have shown that the coupled motion of the electron-hole and the nuclei can be mapped out with femtosecond resolution by core-level x-ray transient absorption spectroscopy. Furthermore, in specific cases, the XUV photon can create a coherent electron hole, that can maintain its coherence to time scales of ∝ 1 picosecond. Employing XUV pump - IR probe

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%.

Correlation effects in superconducting quantum dot systems

Science.gov (United States)

Pokorný, Vladislav; Žonda, Martin

2018-05-01

We study the effect of electron correlations on a system consisting of a single-level quantum dot with local Coulomb interaction attached to two superconducting leads. We use the single-impurity Anderson model with BCS superconducting baths to study the interplay between the proximity induced electron pairing and the local Coulomb interaction. We show how to solve the model using the continuous-time hybridization-expansion quantum Monte Carlo method. The results obtained for experimentally relevant parameters are compared with results of self-consistent second order perturbation theory as well as with the numerical renormalization group method.

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.

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.

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.

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

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.

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

2D electron systems viewed through an RF spectrometer

International Nuclear Information System (INIS)

Andrei, E.Y.

1994-01-01

Electrons trapped at the liquid helium-vacuum interface are an almost ideal realization of a 2D electron system. I will describe experiments probing the in-plane as well as the out-of-plane motion of the electrons. The former have emphasized the dynamics and thermodynamics of the electronic motion within the plane to understand the nature of the liquid-solid transition and to outline its phase boundary. The latter have studied the escape out of the electron layer and provided an opportunity to observe tunneling in a clean and well-characterized system as well as to measure the effects of correlations on the tunneling process. More recently experiments in the presence of a magnetic field transverse to the direction of tunneling have revealed several novel phenomena associated with the magnetic coupling between the in-plane and the out-of-plane electronic motions. Together, these experiments helped uncover the multi-faceted physics that can be found in this system. (orig.)

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

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

Non-equilibrium magnetic interactions in strongly correlated systems

Energy Technology Data Exchange (ETDEWEB)

Secchi, A., E-mail: a.secchi@science.ru.nl [Institute for Molecules and Materials, Radboud University Nijmegen, 6525 AJ Nijmegen (Netherlands); Brener, S.; Lichtenstein, A.I. [Institut für Theoretische Physik, Universitat Hamburg, Jungiusstraße 9, D-20355 Hamburg (Germany); Katsnelson, M.I. [Institute for Molecules and Materials, Radboud University Nijmegen, 6525 AJ Nijmegen (Netherlands)

2013-06-15

We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin dynamics. We derive expressions for dynamical exchange parameters in terms of non-equilibrium electronic Green functions and self-energies, which can be computed, e.g., with the methods of time-dependent dynamical mean-field theory. Moreover, we find that a correct description of the system requires, in addition to exchange, a new kind of magnetic interaction, that we name twist exchange, which formally resembles Dzyaloshinskii–Moriya coupling, but is not due to spin–orbit, and is actually due to an effective three-spin interaction. Our theory allows the evaluation of the related time-dependent parameters as well. -- Highlights: •We develop a theory for magnetism of strongly correlated systems out of equilibrium. •Our theory is suitable for laser-induced ultrafast magnetization dynamics. •We write time-dependent exchange parameters in terms of electronic Green functions. •We find a new magnetic interaction, a “twist exchange”. •We give general expressions for magnetic noise in itinerant-electron systems.

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.

High Pressure X-ray Absorption Studies on Correlated-Electron Systems

International Nuclear Information System (INIS)

Cornelius, Andrew L.

2016-01-01

This project used high pressure to alter the electron-electron and electron-lattice interactions in rare earth and actinide compounds. Knowledge of these properties is the starting points for a first-principles understanding of electronic and electronically related macroscopic properties. The research focused on a systematic study of x-ray absorption measurements on rare earth and actinide compounds.

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

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

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.

Electron spin echo studies of the internal motion of radicals in crystals: Phase memory vs correlation time

International Nuclear Information System (INIS)

Kispert, L.D.; Bowman, M.K.; Norris, J.R.; Brown, M.S.

1982-01-01

An electron spin echo (ESE) study of the internal motion of the CH 2 protons in irradiated zinc acetate dihydrate crystals shows that quantitative measurements of the motional correlation time can be obtained quite directly from pulsed measurements. In the slow motional limit, the motional correlation time is equal to the phase memory time determined by ESE. In the fast motional limit, the motional correlation time is proportional to the no motion spectral second moment divided by the ESE phase memory time. ESE offers a convenient method of studying motion, electron transfer, conductivity, etc. in a variety of systems too complicated for study by ordinary EPR. New systems for study by ESE include biological samples, organic polymers, liquid solutions of radicals with unresolved hyperfine, etc. When motion modulates large anisotropic hyperfine couplings, ESE measurements of the phase memory time are sensitive to modulation of pseudosecular hyperfine interactions

Plasmon Lifetime in K: A Case Study of Correlated Electrons in Solids Amenable to Ab Initio Theory

International Nuclear Information System (INIS)

Ku, W.; Eguiluz, A.G.

1999-01-01

We solve the puzzle posed by the anomalous dispersion of the plasmon linewidth in K via all-electron density-response calculations, performed within the framework of time-dependent density-functional theory. The key damping mechanism is shown to be decay into particle-hole pairs involving empty states of d symmetry. While the effect of many-particle correlations is small, the correlations built into the 'final-state' d bands play an important, and novel, role related to the phase-space complexity introduced by these flat bands. Our case study of plasmon lifetime in K illustrates the importance of ab initio paradigms for the study of excitations in correlated-electron systems. copyright 1999 The American Physical Society

Strong-Field Modulated Diffraction Effects in the Correlated Electron-Nuclear Motion in Dissociating H2+

International Nuclear Information System (INIS)

He Feng; Becker, Andreas; Thumm, Uwe

2008-01-01

We show that the electronic dynamics in a molecule driven by a strong field is complex and potentially even counterintuitive. As a prototype example, we simulate the interaction of a dissociating H 2 + molecule with an intense infrared laser pulse. Depending on the laser intensity, the direction of the electron's motion between the two nuclei is found to follow or oppose the classical laser-electric force. We explain the sensitive dependence of the correlated electronic-nuclear motion in terms of the diffracting electronic momentum distribution of the dissociating two-center system. The distribution is dynamically modulated by the nuclear motion and periodically shifted in the oscillating infrared electric field

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

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.

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

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.

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)

The Positron-Electron Correlation Energy In ZnO Calculated With The Modified Single Wave Function Of Positron

International Nuclear Information System (INIS)

Chau Van Tao; Trinh Hoa Lang; Le Hoang Chien; Nguyen Huu Loc; Nguyen Anh Tuan

2011-01-01

Positron-electron correlation energy of the ZnO - positron system is studied on assumption that positron binds with the outer shell electrons of Zinc and Oxygen to form the pseudo ZnO - positron molecule before it annihilates with one of these electrons. In this work, the single wave function for positron is form by LCAO approximation and is modified according to the principle of linear superposition, and by using Variational Quantum Monte Carlo method (VQMC) [7] the correlation energy of this system is estimated with the value E c e-p = - 9.3 ± 1.1 eV. In the theoretical aspect it turns out that this result is more reasonable and closer to those of other methods [3] than the one which is done without modifying the wave function of positron [1]. To confirm this legitimate approach, however, the further calculations of positron annihilation rate in ZnO have to be carried out in our next work. (author)

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)

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)

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.

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

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.)

Electronic payment systems

OpenAIRE

Mláka, Michal

2010-01-01

This bachelor thesis analysis issue of electronic payment systems. It discusses their use for payments on the internet and sending funds via e-mail. The first part is devoted to the theoretical definition and legislation of the issuance of electronic money and activities of electronic money institutions. The main part of the work clearly focuses on the use of e-wallets, which is an integral part of electronic payment systems. E-wallet of electronic payment system Moneybookers is considered as...

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

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.

Density functional theory and dynamical mean-field theory. A way to model strongly correlated systems

International Nuclear Information System (INIS)

Backes, Steffen

2017-04-01

The study of the electronic properties of correlated systems is a very diverse field and has lead to valuable insight into the physics of real materials. In these systems, the decisive factor that governs the physical properties is the ratio between the electronic kinetic energy, which promotes delocalization over the lattice, and the Coulomb interaction, which instead favours localized electronic states. Due to this competition, correlated electronic systems can show unique and interesting properties like the Metal-Insulator transition, diverse phase diagrams, strong temperature dependence and in general a high sensitivity to the environmental conditions. A theoretical description of these systems is not an easy task, since perturbative approaches that do not preserve the competition between the kinetic and interaction terms can only be applied in special limiting cases. One of the most famous approaches to obtain the electronic properties of a real material is the ab initio density functional theory (DFT) method. It allows one to obtain the ground state density of the system under investigation by mapping onto an effective non-interacting system that has to be found self-consistently. While being an exact theory, in practical implementations certain approximations have to be made to the exchange-correlation potential. The local density approximation (LDA), which approximates the exchange-correlation contribution to the total energy by that of a homogeneous electron gas with the corresponding density, has proven quite successful in many cases. Though, this approximation in general leads to an underestimation of electronic correlations and is not able to describe a metal-insulator transition due to electronic localization in the presence of strong Coulomb interaction. A different approach to the interacting electronic problem is the dynamical mean-field theory (DMFT), which is non-perturbative in the kinetic and interaction term but neglects all non

Density functional theory and dynamical mean-field theory. A way to model strongly correlated systems

Energy Technology Data Exchange (ETDEWEB)

Backes, Steffen

2017-04-15

The study of the electronic properties of correlated systems is a very diverse field and has lead to valuable insight into the physics of real materials. In these systems, the decisive factor that governs the physical properties is the ratio between the electronic kinetic energy, which promotes delocalization over the lattice, and the Coulomb interaction, which instead favours localized electronic states. Due to this competition, correlated electronic systems can show unique and interesting properties like the Metal-Insulator transition, diverse phase diagrams, strong temperature dependence and in general a high sensitivity to the environmental conditions. A theoretical description of these systems is not an easy task, since perturbative approaches that do not preserve the competition between the kinetic and interaction terms can only be applied in special limiting cases. One of the most famous approaches to obtain the electronic properties of a real material is the ab initio density functional theory (DFT) method. It allows one to obtain the ground state density of the system under investigation by mapping onto an effective non-interacting system that has to be found self-consistently. While being an exact theory, in practical implementations certain approximations have to be made to the exchange-correlation potential. The local density approximation (LDA), which approximates the exchange-correlation contribution to the total energy by that of a homogeneous electron gas with the corresponding density, has proven quite successful in many cases. Though, this approximation in general leads to an underestimation of electronic correlations and is not able to describe a metal-insulator transition due to electronic localization in the presence of strong Coulomb interaction. A different approach to the interacting electronic problem is the dynamical mean-field theory (DMFT), which is non-perturbative in the kinetic and interaction term but neglects all non

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

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.

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

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

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.

Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems

Energy Technology Data Exchange (ETDEWEB)

Hehn, Anna-Sophia; Holzer, Christof; Klopper, Wim, E-mail: klopper@kit.edu

2016-11-10

Highlights: • Ring-coupled-cluster-doubles approach now implemented with exchange terms. • Ring-coupled-cluster-doubles approach now implemented with F12 functions. • Szabo–Ostlund scheme (SO2) implemented for use in SAPT. • Fast convergence to the limit of a complete basis. • Implementation in the TURBOMOLE program system. - Abstract: Random-phase-approximation (RPA) methods have proven to be powerful tools in electronic-structure theory, being non-empirical, computationally efficient and broadly applicable to a variety of molecular systems including small-gap systems, transition-metal compounds and dispersion-dominated complexes. Applications are however hindered due to the slow basis-set convergence of the electron-correlation energy with the one-electron basis. As a remedy, we present approximate explicitly-correlated RPA approaches based on the ring-coupled-cluster-doubles formulation including exchange contributions. Test calculations demonstrate that the basis-set convergence of correlation energies is drastically accelerated through the explicitly-correlated approach, reaching 99% of the basis-set limit with triple-zeta basis sets. When implemented in close analogy to early work by Szabo and Ostlund [36], the new explicitly-correlated ring-coupled-cluster-doubles approach including exchange has the perspective to become a valuable tool in the framework of symmetry-adapted perturbation theory (SAPT) for the computation of dispersion energies of molecular complexes of weakly interacting closed-shell systems.

Magnetic impurity in a system of interacting electrons

International Nuclear Information System (INIS)

Huynh Thanh Duc; Nguyen Toan Thang

1999-04-01

The Kondo effect of the Anderson impurity in a correlated conduction electron system is studied within the slave boson mean-field theory. The interacting conduction electrons are described by a Hubbard model with an interaction of strength U. It is shown that the Kondo temperature T K decreases with an increase of U. In the intermediate regime at half-filling the exponential scale of the Kondo temperature T K is lost already at the saddle-point level of slave boson formulation. (author)

Medium-range dielectric order in systems with collectivized electrons

International Nuclear Information System (INIS)

Ismagilov, A.M.; Kopaev, Yu.V.

1993-01-01

The problem of formation of a medium-range dielectric order (on a scale much larger than the interatomic one) due to electron-electron correlations and to scattering by an impurity in a system near a phase transition into a long-range order state is solved by a microscopic approach. It is shown that for a weak impurity potential the effect of medium-range order formation is stronger than the effect of long-range order suppression related to scattering by an impurity. The influence of medium-range order on the one-particle excitation spectrum and on the density of states is considered. It is found that since the medium-range order in a system is due to correlations of electron and hole states open-quotes coupledclose quotes by a continuous set of inhomogeneity vectors (in contrast to the long-range order formed on a discrete set of such vectors), the density of states varies on an energy scale determined by the mean absolute value of these vectors. Therefore in a system undergoing phase transition into an inhomogeneous state with the modulus q 0 of inhomogeneity vectors the medium-range order forms in the density of states a pseudogap of scale length v F q 0 (v F is the Fermi velocity). This distinguishes such a system substantially from one, which tends to a phase transition into a homogeneous state (q 0 ≡0), where the medium-range order forms a pseudogap of scale length v F /ξ much-lt v F q 0 (ξ is the correlation length). The possible role of medium dielectric order effects in high-T c superconductors is discussed. 30 refs., 6 figs

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

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.

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.

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)

TRANSPORT PROPERTIES OF THE STRONGLY CORRELATED SYSTEMS

Directory of Open Access Journals (Sweden)

T.Domanski

2004-01-01

Full Text Available The transport properties of various systems are studied here in the context of three different models. These are: - the disordered Hubbard model applicable to correlated binary alloys with a general disorder, - the Anderson model used in describing the Kondo physics of a quantum dot connected to the external superconducting leads, and - the Ranninger-Robaszkiewicz model applied to the study of optical properties of the system with preformed electron pairs above the temperature of transition to the superconducting state. We calculate the density of states, specific heat, the Wilson ratio and conductivity of the correlated binary alloy with off-diagonal disorder. We investigate the conditions under which the Kondo peak appears in the density of states and in the conductance of a dot coupled to the external superconducting leads. We analyze the effect of the pseudogap on the optical spectra in the high temperature superconductors described by the boson-fermion model.

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

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.

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

Science.gov (United States)

2015-03-01

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

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.

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

A programmable systolic array correlator as a trigger processor for electron pairs in rich (ring image Cherenkov) counters

Science.gov (United States)

Männer, R.

1989-12-01

This paper describes a systolic array processor for a ring image Cherenkov counter which is capable of identifying pairs of electron circles with a known radius and a certain minimum distance within 15 μs. The processor is a very flexible and fast device. It consists of 128 x 128 processing elements (PEs), where one PE is assigned to each pixel of the image. All PEs run synchronously at 40 MHz. The identification of electron circles is done by correlating the detector image with the proper circle circumference. Circle centers are found by peak detection in the correlation result. A second correlation with a circle disc allows circles of closed electron pairs to be rejected. The trigger decision is generated if a pseudo adder detects at least two remaining circles. The device is controlled by a freely programmable sequencer. A VLSI chip containing 8 x 8 PEs is being developed using a VENUS design system and will be produced in 2μ CMOS technology.

A programmable systolic array correlator as a trigger processor for electron pairs in RICH (ring image Cherenkov) counters

International Nuclear Information System (INIS)

Maenner, R.

1989-01-01

This paper describes a systolic array processor for a ring image Cherenkov counter which is capable of identifying pairs of electron circles with a known radius and a certain minimum distance within 15 μs. The processor is a very flexible and fast device. It consists of 128x128 processing elements (PEs), where one PE is assigned to each pixel of the image. All PEs run synchronously at 40 MHz. The identification of electron circles is done by correlating the detector image with the proper circle circumference. Circle centers are found by peak detection in the correlation result. A second correlation with a circle disc allows circles of closed electron pairs to be rejected. The trigger decision is generated if a pseudo adder detects at least two remaining circles. The device is controlled by a freely programmable sequencer. A VLSI chip containing 8x8 PEs is being developed using a VENUS design system and will be produced in 2μ CMOS technology. (orig.)

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

Accurate correlation energies in one-dimensional systems from small system-adapted basis functions

Science.gov (United States)

Baker, Thomas E.; Burke, Kieron; White, Steven R.

2018-02-01

We propose a general method for constructing system-dependent basis functions for correlated quantum calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and wavelets. In a one-dimensional mimic of Coulomb systems, it requires only 2-3 basis functions per electron to achieve high accuracy, and reproduces the natural orbitals. We illustrate its effectiveness for molecular energy curves and chains of many one-dimensional atoms. We discuss the promise and challenges for realistic quantum chemical calculations.

Two-electron spin correlations in precision placed donors in silicon.

Science.gov (United States)

Broome, M A; Gorman, S K; House, M G; Hile, S J; Keizer, J G; Keith, D; Hill, C D; Watson, T F; Baker, W J; Hollenberg, L C L; Simmons, M Y

2018-03-07

Substitutional donor atoms in silicon are promising qubits for quantum computation with extremely long relaxation and dephasing times demonstrated. One of the critical challenges of scaling these systems is determining inter-donor distances to achieve controllable wavefunction overlap while at the same time performing high fidelity spin readout on each qubit. Here we achieve such a device by means of scanning tunnelling microscopy lithography. We measure anti-correlated spin states between two donor-based spin qubits in silicon separated by 16 ± 1 nm. By utilising an asymmetric system with two phosphorus donors at one qubit site and one on the other (2P-1P), we demonstrate that the exchange interaction can be turned on and off via electrical control of two in-plane phosphorus doped detuning gates. We determine the tunnel coupling between the 2P-1P system to be 200 MHz and provide a roadmap for the observation of two-electron coherent exchange oscillations.

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.

Strong correlation in acene sheets from the active-space variational two-electron reduced density matrix method: effects of symmetry and size.

Science.gov (United States)

Pelzer, Kenley; Greenman, Loren; Gidofalvi, Gergely; Mazziotti, David A

2011-06-09

Polyaromatic hydrocarbons (PAHs) are a class of organic molecules with importance in several branches of science, including medicine, combustion chemistry, and materials science. The delocalized π-orbital systems in PAHs require highly accurate electronic structure methods to capture strong electron correlation. Treating correlation in PAHs has been challenging because (i) traditional wave function methods for strong correlation have not been applicable since they scale exponentially in the number of strongly correlated orbitals, and (ii) alternative methods such as the density-matrix renormalization group and variational two-electron reduced density matrix (2-RDM) methods have not been applied beyond linear acene chains. In this paper we extend the earlier results from active-space variational 2-RDM theory [Gidofalvi, G.; Mazziotti, D. A. J. Chem. Phys. 2008, 129, 134108] to the more general two-dimensional arrangement of rings--acene sheets--to study the relationship between geometry and electron correlation in PAHs. The acene-sheet calculations, if performed with conventional wave function methods, would require wave function expansions with as many as 1.5 × 10(17) configuration state functions. To measure electron correlation, we employ several RDM-based metrics: (i) natural-orbital occupation numbers, (ii) the 1-RDM von Neumann entropy, (iii) the correlation energy per carbon atom, and (iv) the squared Frobenius norm of the cumulant 2-RDM. The results confirm a trend of increasing polyradical character with increasing molecular size previously observed in linear PAHs and reveal a corresponding trend in two-dimensional (arch-shaped) PAHs. Furthermore, in PAHs of similar size they show significant variations in correlation with geometry. PAHs with the strictly linear geometry (chains) exhibit more electron correlation than PAHs with nonlinear geometries (sheets).

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.

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.

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.

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

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

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.)

A Statistical Analysis of Langmuir Wave-Electron Correlations Observed by the CHARM II Auroral Sounding Rocket

Science.gov (United States)

Dombrowski, M. P.; Labelle, J. W.; Kletzing, C.; Bounds, S. R.; Kaeppler, S. R.

2014-12-01

Langmuir-mode electron plasma waves are frequently observed by spacecraft in active plasma environments such as the ionosphere. Ionospheric Langmuir waves may be excited by the bump-on-tail instability generated by impinging beams of electrons traveling parallel to the background magnetic field (B). The Correlation of High-frequencies and Auroral Roar Measurement (CHARM II) sounding rocket was launched into a substorm at 9:49 UT on 17 February 2010, from the Poker Flat Research Range in Alaska. The primary instruments included the University of Iowa Wave-Particle Correlator (WPC), the Dartmouth High-Frequency Experiment (HFE), several charged particle detectors, low-frequency wave instruments, and a magnetometer. The HFE is a receiver system which effectively yields continuous (100% duty cycle) electric-field waveform measurements from 100 kHz to 5 MHz, and which had its detection axis aligned nominally parallel to B. The HFE output was fed on-payload to the WPC, which uses a phase-locked loop to track the incoming wave frequency with the most power, then sorting incoming electrons at eight energy levels into sixteen wave-phase bins. CHARM II encountered several regions of strong Langmuir wave activity throughout its 15-minute flight, and the WPC showed wave-lock and statistically significant particle correlation distributions during several time periods. We show results of an in-depth analysis of the CHARM II WPC data for the entire flight, including statistical analysis of correlations which show evidence of direct interaction with the Langmuir waves, indicating (at various times) trapping of particles and both driving and damping of Langmuir waves by particles. In particular, the sign of the gradient in particle flux appears to correlate with the phase relation between the electrons and the wave field, with possible implications for the wave physics.

Petascale Many Body Methods for Complex Correlated Systems

Science.gov (United States)

Pruschke, Thomas

2012-02-01

Correlated systems constitute an important class of materials in modern condensed matter physics. Correlation among electrons are at the heart of all ordering phenomena and many intriguing novel aspects, such as quantum phase transitions or topological insulators, observed in a variety of compounds. Yet, theoretically describing these phenomena is still a formidable task, even if one restricts the models used to the smallest possible set of degrees of freedom. Here, modern computer architectures play an essential role, and the joint effort to devise efficient algorithms and implement them on state-of-the art hardware has become an extremely active field in condensed-matter research. To tackle this task single-handed is quite obviously not possible. The NSF-OISE funded PIRE collaboration ``Graduate Education and Research in Petascale Many Body Methods for Complex Correlated Systems'' is a successful initiative to bring together leading experts around the world to form a virtual international organization for addressing these emerging challenges and educate the next generation of computational condensed matter physicists. The collaboration includes research groups developing novel theoretical tools to reliably and systematically study correlated solids, experts in efficient computational algorithms needed to solve the emerging equations, and those able to use modern heterogeneous computer architectures to make then working tools for the growing community.

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...

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

Electron-electron interactions in disordered systems

CERN Document Server

Efros, AL

1985-01-01

``Electron-Electron Interactions in Disordered Systems'' deals with the interplay of disorder and the Coulomb interaction. Prominent experts give state-of-the-art reviews of the theoretical and experimental work in this field and make it clear that the interplay of the two effects is essential, especially in low-dimensional systems.

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.

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.

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

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

Molecular-crystal approach to accounting of correlation corrections in the chemical bond theory in crystals: electronic structure of Ti2O3 crystal

International Nuclear Information System (INIS)

Ehvarestov, R.A.; Panin, A.I.

2000-01-01

The problem on the possibility of partial accounting for the electron correlation effects within the frames of the Hartree-Fock unlimited method (HF). The local characteristic of the electron structure of the molecular systems for the case of the multi-determinant wave functions, configurational interaction methods and multiconfigurational self-consistent field (MCSCF) are determined. The molecular-crystalline approach is applied to studies on the electron correlation effects in the Ti 2 O 3 crystal. It is shown on the basis of the [Ti 2 O 9 ] 12- cluster electron structure calculation, that the Hartree-Fock unlimited method accounts in a number of cases for an essential part of statistical correlation effects. The energy values and local characteristics of the [Ti 2 O 9 ] 12- cluster, calculated through the HF and MCSCF methods, are presented [ru

Fully exponentially correlated wavefunctions for small atoms

Energy Technology Data Exchange (ETDEWEB)

Harris, Frank E. [Department of Physics, University of Utah, Salt Lake City, UT 84112 and Quantum Theory Project, University of Florida, P.O. Box 118435, Gainesville, FL 32611 (United States)

2015-01-22

Fully exponentially correlated atomic wavefunctions are constructed from exponentials in all the interparticle coordinates, in contrast to correlated wavefunctions of the Hylleraas form, in which only the electron-nuclear distances occur exponentially, with electron-electron distances entering only as integer powers. The full exponential correlation causes many-configuration wavefunctions to converge with expansion length more rapidly than either orbital formulations or correlated wavefunctions of the Hylleraas type. The present contribution surveys the effectiveness of fully exponentially correlated functions for the three-body system (the He isoelectronic series) and reports their application to a four-body system (the Li atom)

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.

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...

Relationships for electron-vibrational coupling in conjugated π organic systems

Science.gov (United States)

O'Neill, L.; Lynch, P.; McNamara, M.; Byrne, H. J.

2005-06-01

A series of π conjugated systems were studied by absorption, photoluminescence and vibrational spectroscopy. As is common for these systems, a linear relationship between the positioning of the absorption and photoluminescence maxima plotted against inverse conjugation length is observed. The relationships are in good agreement with the simple particle in a box method, one of the earliest descriptions of the properties of one-dimensional organic molecules. In addition to the electronic transition energies, it was observed that the Stokes shift also exhibited a well-defined relationship with increasing conjugation length, implying a correlation between the electron-vibrational coupling and chain length. This correlation is further examined using Raman spectroscopy, whereby the integrated Raman scattering is seen to behave superlinearly with chain length. There is a clear indication that the vibrational activity and thus nonradiative decay processes are controllable through molecular structure. The correlations between the Stokes energies and the vibrational structure are also observed in a selection of PPV based polymers and a clear trend of increasing luminescence efficiency with decreasing vibrational activity and Stokes shift is observable. The implications of such structure property relationships in terms of materials design are discussed.

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

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)

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)

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

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.

Decal electronics for printed high performance cmos electronic systems

KAUST Repository

Hussain, Muhammad Mustafa

2017-11-23

High performance complementary metal oxide semiconductor (CMOS) electronics are critical for any full-fledged electronic system. However, state-of-the-art CMOS electronics are rigid and bulky making them unusable for flexible electronic applications. While there exist bulk material reduction methods to flex them, such thinned CMOS electronics are fragile and vulnerable to handling for high throughput manufacturing. Here, we show a fusion of a CMOS technology compatible fabrication process for flexible CMOS electronics, with inkjet and conductive cellulose based interconnects, followed by additive manufacturing (i.e. 3D printing based packaging) and finally roll-to-roll printing of packaged decal electronics (thin film transistors based circuit components and sensors) focusing on printed high performance flexible electronic systems. This work provides the most pragmatic route for packaged flexible electronic systems for wide ranging applications.

Time-dependent density functional theory for many-electron systems interacting with cavity photons.

Science.gov (United States)

Tokatly, I V

2013-06-07

Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the electronic (current) density and the expectation values of photonic coordinates. The Kohn-Sham system is constructed, which allows us to calculate the above basic variables by solving self-consistent equations for noninteracting particles. We suggest possible approximations for the exchange-correlation potentials and discuss implications of this approach for the theory of open quantum systems. In particular we show that it naturally leads to time-dependent density functional theory for systems coupled to the Caldeira-Leggett bath.

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

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

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

Evaluation of Beef by Electronic Tongue System TS-5000Z: Flavor Assessment, Recognition and Chemical Compositions According to Its Correlation with Flavor.

Directory of Open Access Journals (Sweden)

Xinzhuang Zhang

Full Text Available The aim of this study was to assess the ability of electronic tongue system TS-5000Z to evaluate meat quality based on flavor assessment, recognition and correlation with the meat chemical composition. Meat was sampled from eighteen beef cattle including 6 Wagyu breed cattle, 6 Angus breed cattle and 6 Simmental breed cattle. Chemical composition including dry matter, crude protein, fat, ash, cholesterol and taurine and flavor of the meat were measured. The results showed that different breed cattle had different chemical compositions and flavor, which contains sourness, umami, saltiness, bitterness, astringency, aftertaste from astringency, aftertaste from bitterness and aftertaste from umami, respectively. A principal component analysis (PCA showed an easily visible separation between different breeds of cattle and indicated that TS-5000Z made a rapid identification of different breeds of cattle. In addition, TS-5000Z seemed to be used to predict the chemical composition according to its correlation with the flavor. In conclusion, TS-5000Z would be used as a rapid analytical tool to evaluate the beef quality both qualitatively and quantitatively, based on flavor assessment, recognition and chemical composition according to its correlation with flavor.

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.

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.

High-performance electronics for time-of-flight PET systems

International Nuclear Information System (INIS)

Choong, W-S; Peng, Q; Vu, C Q; Turko, B T; Moses, W W

2013-01-01

We have designed and built a high-performance readout electronics system for time-of-flight positron emission tomography (TOF PET) cameras. The electronics architecture is based on the electronics for a commercial whole-body PET camera (Siemens/CPS Cardinal electronics), modified to improve the timing performance. The fundamental contributions in the electronics that can limit the timing resolution include the constant fraction discriminator (CFD), which converts the analog electrical signal from the photo-detector to a digital signal whose leading edge is time-correlated with the input signal, and the time-to-digital converter (TDC), which provides a time stamp for the CFD output. Coincident events are identified by digitally comparing the values of the time stamps. In the Cardinal electronics, the front-end processing electronics are performed by an Analog subsection board, which has two application-specific integrated circuits (ASICs), each servicing a PET block detector module. The ASIC has a built-in CFD and TDC. We found that a significant degradation in the timing resolution comes from the ASIC's CFD and TDC. Therefore, we have designed and built an improved Analog subsection board that replaces the ASIC's CFD and TDC with a high-performance CFD (made with discrete components) and TDC (using the CERN high-performance TDC ASIC). The improved Analog subsection board is used in a custom single-ring LSO-based TOF PET camera. The electronics system achieves a timing resolution of 60 ps FWHM. Prototype TOF detector modules are read out with the electronics system and give coincidence timing resolutions of 259 ps FWHM and 156 ps FWHM for detector modules coupled to LSO and LaBr 3 crystals respectively.

Magnetization of correlated electron systems. MnSi thin films, CrB2 single crystals and two-dimensional electron systems in MgZnO/ZnO

International Nuclear Information System (INIS)

Brasse, Matthias

2014-01-01

Torque magnetometry at low temperature is performed to investigate the magnetic properties of MnSi thin films, of a CrB 2 single crystal and of a two-dimensional electron system (2DESs) formed at the interface of MgZnO/ZnO. The magnetic anisotropy and phase diagram of MnSi as well as information on the electronic structure of CrB 2 are obtained. The MgZnO/ZnO 2DESs exhibits the de Haas-van Alphen effect and non-equilibrium currents which are analyzed in order to determine ground state properties and excited states, respectively.

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)

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.

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)

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.

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

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)

A theory of electron baths: One-electron system dynamics

International Nuclear Information System (INIS)

McDowell, H.K.

1992-01-01

The second-quantized, many-electron, atomic, and molecular Hamiltonian is partitioned both by the identity or labeling of the spin orbitals and by the dynamics of the spin orbitals into a system coupled to a bath. The electron bath is treated by a molecular time scale generalized Langevin equation approach designed to include one-electron dynamics in the system dynamics. The bath is formulated as an equivalent chain of spin orbitals through the introduction of equivalent-chain annihilation and creation operators. Both the dynamics and the quantum grand canonical statistical properties of the electron bath are examined. Two versions for the statistical properties of the bath are pursued. Using a weak bath assumption, a bath statistical average is defined which allows one to achieve a reduced dynamics description of the electron system which is coupled to the electron bath. In a strong bath assumption effective Hamiltonians are obtained which reproduce the dynamics of the bath and which lead to the same results as found in the weak bath assumption. The effective (but exact) Hamiltonian is found to be a one-electron Hamiltonian. A reduced dynamics equation of motion for the system population matrix is derived and found to agree with a previous version. This equation of motion is useful for studying electron transfer in the system when coupled to an electron bath

Spatial Correlation Characterization of a Full Dimension Massive MIMO System

KAUST Repository

Nadeem, Qurrat-Ul-Ain

2017-02-07

Elevation beamforming and Full Dimension MIMO (FD-MIMO) are currently active areas of research and standardization in 3GPP LTE-Advanced. FD-MIMO utilizes an active antenna array system (AAS), that provides the ability of adaptive electronic beam control over the elevation dimension, resulting in a better system performance as compared to the conventional 2D MIMO systems. FD-MIMO is more advantageous when amalgamated with massive MIMO systems, in that it exploits the additional degrees of freedom offered by a large number of antennas in the elevation. To facilitate the evaluation of these systems, a large effort in 3D channel modeling is needed. This paper aims at providing a summary of the recent 3GPP activity around 3D channel modeling. The 3GPP proposed approach to model antenna radiation pattern is compared with the ITU approach. A closed-form expression is then worked out for the spatial correlation function (SCF) for channels constituted by individual antenna elements in the array by exploiting results on spherical harmonics and Legendre polynomials. The proposed expression can be used to obtain correlation coefficients for any arbitrary 3D propagation environment. Simulation results corroborate and study the derived spatial correlation expression. The results are directly applicable to the analysis of future 5G 3D massive MIMO systems.

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

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.

Shape-driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule

International Nuclear Information System (INIS)

Saxe, P.; Fox, D.J.; Schaefer, H.F. III; Handy, N.C.

1982-01-01

A new method for the approximate solution of Schroedinger's equation for many electron molecular systems is outlined. The new method is based on the unitary group approach (UGA) and exploits in particular the shape of loops appearing in Shavitt's graphical representation for the UGA. The method is cast in the form of a direct CI, makes use of Siegbahn's external space simplifications, and is suitable for very large configuration interaction (CI) wave functions. The ethylene molecule was chosen, as a prototype of unsaturated organic molecules, for the variational study of genuine many (i.e.,>2) body correlation effects. With a double zeta plus polarization basis set, the largest CI included all valence electron single and double excitations with respect to a 703 configuration natural orbital reference function. This variational calculation, involving 1 046 758 spin- and space-adapted 1 A/sub g/ configurations, was carried out on a minicomputer. Triple excitations are found to contribute 2.3% of the correlation energy and quadruple excitations 6.4%

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

Double-continuum wave functions and double-photoionization cross sections of two-electron systems

International Nuclear Information System (INIS)

Tiwary, S.N.

1996-09-01

The present review briefly presents the growing experimental as well as theoretical interests in recent years in the double-continuum wave functions and double-photoionization cross sections of two-electron systems. The validity of existing double-continuum wave functions is analyzed and the importance of electronic correlations in both the initial as well as final states wave functions involved in the transition amplitude for double-photoionization process is demonstrated. At present, we do not have comprehensive and practical double-continuum wave functions which account the full correlation of two-electron in the continuum. Basic difficulties in making accurate theoretical calculations of double ionization by a single high energy photon especially in the vicinity of the threshold, where the correlation plays an important role, are discussed. Illuminating, illustrative and representative examples are presented in order to show the present status and the progress in this field. Future challenges and directions, in high-precision double-photoionization cross sections calculations, have been discussed and suggested. (author). 133 refs, 9 figs

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.

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

Novel electron gas systems

International Nuclear Information System (INIS)

Senatore, G.; Rapisarda, F.; Conti, S.

1998-01-01

We review recent progress on the physics of electrons in the bilayered electron gas, relevant to coupled quantum wells in GaAs/AIGaAs heterostructures. First we focus on the phase diagram of a symmetric bilayer at T = B = 0, obtained by diffusion Monte Carlo (DMC) simulations. It is found that inter-layer correlations stabilize crystalline structures at intermediate inter-layer separation, while favoring a liquid phase at smaller distance. Also, the available DMC evidence is in contrast with the recently (Hartree-Fock) predicted total charge transfer (TCT), whereby all the electron spontaneously jump in one layer. In fact, one can show that such a TCT state is never stable in the ideal bilayer with no tunneling. We finally comment on ongoing DMC investigations on the electron-hole bilayer, where excitonic condensation is expected to take place. (Copyright (1998) World Scientific Publishing Co. Pte. Ltd)

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.

Reliability of Power Electronic Converter Systems

DEFF Research Database (Denmark)

-link capacitance in power electronic converter systems; wind turbine systems; smart control strategies for improved reliability of power electronics system; lifetime modelling; power module lifetime test and state monitoring; tools for performance and reliability analysis of power electronics systems; fault...... for advancing the reliability, availability, system robustness, and maintainability of PECS at different levels of complexity. Drawing on the experience of an international team of experts, this book explores the reliability of PECS covering topics including an introduction to reliability engineering in power...... electronic converter systems; anomaly detection and remaining-life prediction for power electronics; reliability of DC-link capacitors in power electronic converters; reliability of power electronics packaging; modeling for life-time prediction of power semiconductor modules; minimization of DC...

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.

Experimentation and correlates of electronic nicotine delivery system (electronic cigarettes) among university students – A cross sectional study

OpenAIRE

K.H. Awan

2016-01-01

Objective: E-cigarettes are becoming popular among youth as safe nicotine delivery systems. Many have expressed concern, however, that e-cigarettes may serve as a gateway to future smoking, given their low perceived risk, or that their use may prevent regular smokers from quitting by maintaining their nicotine addiction. The aim of this study was to assess experimentation with and correlates of e-cigarette use among university students. Material and methods: A cross-sectional study was car...

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

How Correlated is the FeSe /SrTiO3 System?

Science.gov (United States)

Mandal, Subhasish; Zhang, Peng; Ismail-Beigi, Sohrab; Haule, K.

2017-08-01

Recent observation of ˜10 times higher critical temperature in a FeSe monolayer compared with its bulk phase has drawn a great deal of attention because the electronic structure in the monolayer phase appears to be different than bulk FeSe. Using a combination of density functional theory and dynamical mean field theory, we find electronic correlations have important effects on the predicted atomic-scale geometry and the electronic structure of the monolayer FeSe on SrTiO3 . The electronic correlations are dominantly controlled by the Se-Fe-Se angle either in the bulk phase or the monolayer phase. But the angle sensitivity increases and the orbital differentiation decreases in the monolayer phase compared to the bulk phase. The correlations are more dependent on Hund's J than Hubbard U . The observed orbital selective incoherence to coherence crossover with temperature confirms the Hund's metallic nature of the monolayer FeSe. We also find electron doping by oxygen vacancies in SrTiO3 increases the correlation strength, especially in the dx y orbital by reducing the Se-Fe-Se angle.

Electronic structure, transport, and collective effects in molecular layered systems

Directory of Open Access Journals (Sweden)

Torsten Hahn

2017-10-01

Full Text Available The great potential of organic heterostructures for organic device applications is exemplified by the targeted engineering of the electronic properties of phthalocyanine-based systems. The transport properties of two different phthalocyanine systems, a pure copper phthalocyanine (CoPc and a flourinated copper phthalocyanine–manganese phthalocyanine (F16CoPc/MnPc heterostructure, are investigated by means of density functional theory (DFT and the non-equilibrium Green’s function (NEGF approach. Furthermore, a master-equation-based approach is used to include electronic correlations beyond the mean-field-type approximation of DFT. We describe the essential theoretical tools to obtain the parameters needed for the master equation from DFT results. Finally, an interacting molecular monolayer is considered within a master-equation approach.

Antidiabetic Theory of Superconducting State Transition: Phonons and Strong Electron Correlations the Old Physics and New Aspects

International Nuclear Information System (INIS)

Banacky, P.

2010-01-01

Complex electronic ground state of molecular and solid state system is analyzed on the ab initio level beyond the adiabatic Born-Oppenheimer approximation (BOA). The attention is focused on the band structure fluctuation (BSF) at Fermi level, which is induced by electron-phonon coupling in superconductors, and which is absent in the non-superconducting analogues. The BSF in superconductors results in breakdown of the adiabatic BOA. At these circumstances, chemical potential is substantially reduced and system is stabilized (effect of nuclear dynamics) in the anti adiabatic state at broken symmetry with a gap(s) in one-particle spectrum. Distorted nuclear structure has fluxional character and geometric degeneracy of the anti adiabatic ground state enables formation of mobile bipolarons in real space. It has been shown that an effective attractive e-e interaction (Cooper-pair formation) is in fact correction to electron correlation energy at transition from adiabatic into anti adiabatic ground electronic state. In this respect, Cooper-pair formation is not the primary reason for transition into superconducting state, but it is a consequence of anti adiabatic state formation. It has been shown that thermodynamic properties of system in anti adiabatic state correspond to thermodynamics of superconducting state. Illustrative application of the theory for different types of superconductors is presented.

Local Descriptors of Dynamic and Nondynamic Correlation.

Science.gov (United States)

Ramos-Cordoba, Eloy; Matito, Eduard

2017-06-13

Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic correlation, which is usually assesed by scalar measures. Existing measures of electron correlation do not consider separately the regions of the Cartesian space where dynamic or nondynamic correlation are most important. We introduce real-space descriptors of dynamic and nondynamic electron correlation that admit orbital decomposition. Integration of the local descriptors yields global numbers that can be used to quantify dynamic and nondynamic correlation. Illustrative examples over different chemical systems with varying electron correlation regimes are used to demonstrate the capabilities of the local descriptors. Since the expressions only require orbitals and occupation numbers, they can be readily applied in the context of local correlation methods, hybrid methods, density matrix functional theory, and fractional-occupancy density functional theory.

Decal electronics for printed high performance cmos electronic systems

KAUST Repository

Hussain, Muhammad Mustafa; Sevilla, Galo Torres; Cordero, Marlon Diaz; Kutbee, Arwa T.

2017-01-01

High performance complementary metal oxide semiconductor (CMOS) electronics are critical for any full-fledged electronic system. However, state-of-the-art CMOS electronics are rigid and bulky making them unusable for flexible electronic applications

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...

Experimentation and correlates of electronic nicotine delivery system (electronic cigarettes) among university students - A cross sectional study.

Science.gov (United States)

Awan, K H

2016-04-01

E-cigarettes are becoming popular among youth as safe nicotine delivery systems. Many have expressed concern, however, that e-cigarettes may serve as a gateway to future smoking, given their low perceived risk, or that their use may prevent regular smokers from quitting by maintaining their nicotine addiction. The aim of this study was to assess experimentation with and correlates of e-cigarette use among university students. A cross-sectional study was carried out among 480 university students from four faculties at a university in Riyadh in August-October 2014. A modified version of the World Health Organization's Global Adult Tobacco Survey was used, and multinomial logistic regression was carried out to assess correlations with e-cigarette variables in the whole study sample and among smokers. Almost all students, including the majority of ex-smokers (96.3%) and smokers (94.4%), reported having heard about e-cigarettes. In addition, about one-quarter of the sample (54.2% of smokers, 24.7% of ex-smokers, 6% of never smokers) had experimented with e-cigarettes at least once during their lifetime. Curiosity and peer influence were reported as the main reasons for the use of e-cigarettes. Factors found to be correlated significantly with e-cigarette use were male gender, being a traditional cigarette smoker, having friends who have tried e-cigarettes, and having a strong belief that e-cigarettes could aid smoking cessation. E-cigarettes are popular among Saudi youth, especially among smokers and ex-smokers. Well-designed health education programs and regulatory interventions are required to address this issue.

Correlation of beam electron and LED signal losses under irradiation and long-term recovery of lead tungstate crystals

International Nuclear Information System (INIS)

Batarin, V.A.; Butler, J.; Davidenko, A.M.; Derevschikov, A.A.; Goncharenko, Y.M.; Grishin, V.N.; Kachanov, V.A.; Konstantinov, A.S.; Kravtsov, V.I.; Kubota, Y.; Lukanin, V.S.; Matulenko, Y.A.; Melnick, Y.M.; Meschanin, A.P.; Mikhalin, N.E.; Minaev, N.G.; Mochalov, V.V.; Morozov, D.A.; Nogach, L.V.; Ryazantsev, A.V.; Semenov, P.A.; Semenov, V.K.; Shestermanov, K.E.; Soloviev, L.F.; Stone, S.; Uzunian, A.V.; Vasiliev, A.N.; Yakutin, A.E.; Yarba, J.

2005-01-01

Radiation damage in lead tungstate crystals reduces their transparency. The calibration that relates the amount of light detected in such crystals to incident energy of photons or electrons is of paramount importance to maintaining the energy resolution the detection system. We report on tests of lead tungstate crystals, read out by photomultiplier tubes, exposed to irradiation by monoenergetic electron or pion beams. The beam electrons themselves were used to measure the scintillation light output, and a blue light emitting diode (LED) was used to track variations of crystals transparency. We report on the correlation of the LED measurement with radiation damage by the beams and also show that it can accurately monitor the crystal recovery from such damage

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

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.)

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.)

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)

Experiments on melting in classical and quantum two dimensional electron systems

International Nuclear Information System (INIS)

Williams, F.I.B.

1991-01-01

''Two dimensional electron system'' (2DES) here refers to electrons whose dynamics is free in 2 dimensions but blocked in the third. Experiments have been performed in two limiting situations: the classical, low density, limit realised by electrons deposited on a liquid helium surface and the quantum, high density, limit realised by electrons at an interface between two epitaxially matched semiconductors. In the classical system, where T Q c so that the thermodynamic state is determined by the competition between the temperature and the Coulomb interaction, melting is induced either by raising the temperature at constant density or by lowering the density at finite temperature. In the quantum system, it is not possible to lower the density below about 100n W without the Coulomb interaction losing out to the random field representing the extrinsic disorder imposed by the semiconductor host. Instead one has to induce crystallisation with the help of the Lorentz force, by applying a perpendicular magnetic field B [2] . As the quantum magnetic length l c = (Planck constant c/eB) 1/2 is reduced with respect to the interelectronic spacing a, expressed by the filling factor ν 2l c 2 /a 2 , the system exhibits the quantum Hall effect (QHE), first for integer then for fractional values of ν. The fractional quantum Hall effect (FQHE) is a result of Coulomb induced correlation in the quantum liquid, but as ν is decreased still further the correlations are expected to take on long-range crystal-like periodicity accompanied by elastic shear rigidity. Such a state can nonetheless be destroyed by the disordering effect of temperature, giving rise to a phase boundary in a (T, B) plane. The aim of experiment is first to determine the phase diagram and then to help elucidate the mechanism of the melting. (author)

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

Quantification of entanglement entropies for doubly excited resonance states in two-electron atomic systems

International Nuclear Information System (INIS)

Ho, Yew Kam; Lin, Chien-Hao

2015-01-01

In this work, we study the quantum entanglement for doubly excited resonance states in two-electron atomic systems such as the H - and Ps - ions and the He atom by using highly correlated Hylleraas type functions The resonance states are determined by calculation of density of resonance states with the stabilization method. The spatial (electron-electron orbital) entanglement entropies (linear and von Neumann) for the low-lying doubly excited states are quantified using the Schmidt-Slater decomposition method. (paper)

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.

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

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.

Correlation measurement of squeezed light

DEFF Research Database (Denmark)

Krivitsky, Leonid; Andersen, Ulrik Lund; Dong, R.

2009-01-01

We study the implementation of a correlation measurement technique for the characterization of squeezed light which is nearly free of electronic noise. With two different sources of squeezed light, we show that the sign of the covariance coefficient, revealed from the time-resolved correlation data......, is witnessing the presence of squeezing in the system. Furthermore, we estimate the degree of squeezing using the correlation method and compare it to the standard homodyne measurement scheme. We show that the role of electronic detector noise is minimized using the correlation approach as opposed to homodyning...

Atomic physics of strongly correlated systems: Progress report, 1 February 1988--15 January 1989

International Nuclear Information System (INIS)

Lin Chii-Dong.

1989-01-01

This report presents the progress made in our continuing study of strongly correlated atomic systems for the last contract period. In the area of hyperspherical coordinates for Coulombic three-body systems of arbitrary masses a general computing code has been developed. Calculation of the adiabatic potential curves have been accomplished for the e/sup /minus//e + e/sup /minus// system of arbitrary L, S and parity π. It was found that these curves behave very similar to the potential curves of H/sup /minus// except for a mass scaling. We have also examined the mass dependence of the ground state potential curves for systems of three charged particles, AAB, and showed that the curves become more attractive as the mass m/sub A/ becomes larger than m/sub B/. For ion-atom collisions we have examined the transfer-excitation (TE) processes to establish the importance of electron correlations in these two-electron transitions. We have also examined the orientation parameters for excited states formed in collisions with positive and negative charged particles to establish the relation between the sign of the charge of the incident particles to the sign of

Correlates of oncologist-issued referrals for psycho-oncology services: what we learned from the electronic voluntary screening and referral system for depression (eVSRS-D).

Science.gov (United States)

Lee, Joo-Young; Jung, Dooyoung; Kim, Won-Hyoung; Lee, Hyuk-Joon; Noh, Dong-Young; Hahm, Bong-Jin

2016-02-01

Depression in cancer patients is under-recognized and under-treated. To better identify depression, we designed a voluntary depression screening system. Based on its data, we examined trends in oncologist-issued referrals for the psycho-oncology service (POS). The Electronic Voluntary Screening and Referral System for Depression (eVSRS-D) comprises self-screening, automated reporting, and referral guidance. Using touch-screen kiosks at a tertiary hospital in Korea, participants with cancer completed the Patient Health Questionnaire-9 at their convenience, received the results, and reported their willingness to participate in POS. At oncology appointments, oncologists received the screening reports and issued referrals following pre-recommended guidelines. The correlates of actual referrals were examined across all participants and within the willing and non-willing groups. Among the 838 participants, 56.3% reported severe depression symptoms, 30.5% wanted a referral, and 14.8% were actually referred. The correlates of participants' desire for referral were more severe depression symptoms, being unmarried, and being metastasis and recurrence free. Among all participants, the correlates of actual referrals were unemployment, less severe depression symptoms, poorer performance, treatment status, and wanting a referral. The sole correlate of actual referrals within the non-willing group was poorer performance, and no significant correlates existed within the willing group. The non-referrals were mostly (87.1%) because of postponed decisions. The eVSRS-D cannot definitively diagnose major depression but may efficiently self-select a population with significant depression symptoms. The patients' willingness to engage the POS most strongly predicted the actual referrals. Oncologist reviews of screening reports may not result in further depression severity-specific referrals. Copyright © 2015 John Wiley & Sons, Ltd.

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

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

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.)

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

International Nuclear Information System (INIS)

Zhou, Yongxi; Ernzerhof, Matthias; Bahmann, Hilke

2015-01-01

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, various interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials

Correlations in charged bosons systems

International Nuclear Information System (INIS)

Almeida Caparica, A. de.

1985-02-01

The two and three-dimensional charge Bose gas have been studied. In the bidimensional case two different types of interaction were considered: l/r and l n(r). The method of self-consistent-field was applied to these systems, which takes into account the short range correlations between the bosons through a local-field correction. By using self-consistent numerical calculations, the structure factor S(k → ) was determined. The pair-correlation function, the ground-state energy, the pressure of the gas and the spectrum of elementary excitations were obtained from S (k → ). The screening density induced by a fixed charged impurity was calculated. In the high-density limit our calculations reproduce the results given by Bogoliubov's perturbation theory. In the intermediate-density region, corresponding to the strongly coupled systems, the results are in very good agreement with calculations based on HNC approximation as well as Monte Carlo method. The results are compared in several situations with RPA results showing that the self-consistent method is much more accurate. The two-dimensional systems showed to be more correlated than the three-dimensional systems showed to be more correlated than the three-dimensional one; the gas with interaction l/r is also more correlated than the logarithmic one at high densities, but it begins to be less correlated than this one in the low-density region. The thermodynamic functions of the two and three-dimensional systems at finite temperatures near absolute zero are calculated based upon the gas excitation spectra at zero temperature. (author)

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.

Integrating phenotypic data from electronic patient records with molecular level systems biology

DEFF Research Database (Denmark)

Brunak, Søren

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 extracti...... 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 are mapped to systems biology frameworks....

Ionospheric earthquake effects detection based on Total Electron Content (TEC) GPS Correlation

Science.gov (United States)

Sunardi, Bambang; Muslim, Buldan; Eka Sakya, Andi; Rohadi, Supriyanto; Sulastri; Murjaya, Jaya

2018-03-01

Advances in science and technology showed that ground-based GPS receiver was able to detect ionospheric Total Electron Content (TEC) disturbances caused by various natural phenomena such as earthquakes. One study of Tohoku (Japan) earthquake, March 11, 2011, magnitude M 9.0 showed TEC fluctuations observed from GPS observation network spread around the disaster area. This paper discussed the ionospheric earthquake effects detection using TEC GPS data. The case studies taken were Kebumen earthquake, January 25, 2014, magnitude M 6.2, Sumba earthquake, February 12, 2016, M 6.2 and Halmahera earthquake, February 17, 2016, M 6.1. TEC-GIM (Global Ionosphere Map) correlation methods for 31 days were used to monitor TEC anomaly in ionosphere. To ensure the geomagnetic disturbances due to solar activity, we also compare with Dst index in the same time window. The results showed anomalous ratio of correlation coefficient deviation to its standard deviation upon occurrences of Kebumen and Sumba earthquake, but not detected a similar anomaly for the Halmahera earthquake. It was needed a continous monitoring of TEC GPS data to detect the earthquake effects in ionosphere. This study giving hope in strengthening the earthquake effect early warning system using TEC GPS data. The method development of continuous TEC GPS observation derived from GPS observation network that already exists in Indonesia is needed to support earthquake effects early warning systems.

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.

Electronic theodolite intersection systems

OpenAIRE

Bingley, R. M.

1990-01-01

The development of electronic surveying instruments, such as electronic theodolites, and concurrent advances in computer technology, has revolutionised engineering surveying; one of the more recent examples being the introduction of Electronic Theodolite Intersection Systems (ETISs). An ETIS consists of two or more electronic theodolites and a computer, with peripheral hardware and suitable software. The theoretical principles on which they are based have been known for a long time, but ...

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.)

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

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

Quantum correlations in multipartite quantum systems

Science.gov (United States)

Jafarizadeh, M. A.; Heshmati, A.; Karimi, N.; Yahyavi, M.

2018-03-01

Quantum entanglement is the most famous type of quantum correlation between elements of a quantum system that has a basic role in quantum communication protocols like quantum cryptography, teleportation and Bell inequality detection. However, it has already been shown that various applications in quantum information theory do not require entanglement. Quantum discord as a new kind of quantum correlations beyond entanglement, is the most popular candidate for general quantum correlations. In this paper, first we find the entanglement witness in a particular multipartite quantum system which consists of a N-partite system in 2 n -dimensional space. Then we give an exact analytical formula for the quantum discord of this system. At the end of the paper, we investigate the additivity relation of the quantum correlation and show that this relation is satisfied for a N-partite system with 2 n -dimensional space.

Collective spin correlations and entangled state dynamics in coupled quantum dots

Science.gov (United States)

Maslova, N. S.; Arseyev, P. I.; Mantsevich, V. N.

2018-02-01

Here we demonstrate that the dynamics of few-electron states in a correlated quantum-dot system coupled to an electronic reservoir is governed by the symmetry properties of the total system leading to the collective behavior of all the electrons. Time evolution of two-electron states in a correlated double quantum dot after coupling to the reservoir has been analyzed by means of kinetic equations for pseudoparticle occupation numbers with constraint on possible physical states. It was revealed that the absolute value of the spin correlation function and the degree of entanglement for two-electron states could considerably increase after coupling to the reservoir. The obtained results demonstrate the possibility of a controllable tuning of both the spin correlation function and the concurrence value in a coupled quantum-dot system by changing of the gate voltage applied to the barrier separating the dots.

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.

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

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.

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

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.

ultraLM and miniLM: Locator tools for smart tracking of fluorescent cells in correlative light and electron microscopy.

Science.gov (United States)

Brama, Elisabeth; Peddie, Christopher J; Wilkes, Gary; Gu, Yan; Collinson, Lucy M; Jones, Martin L

2016-12-13

In-resin fluorescence (IRF) protocols preserve fluorescent proteins in resin-embedded cells and tissues for correlative light and electron microscopy, aiding interpretation of macromolecular function within the complex cellular landscape. Dual-contrast IRF samples can be imaged in separate fluorescence and electron microscopes, or in dual-modality integrated microscopes for high resolution correlation of fluorophore to organelle. IRF samples also offer a unique opportunity to automate correlative imaging workflows. Here we present two new locator tools for finding and following fluorescent cells in IRF blocks, enabling future automation of correlative imaging. The ultraLM is a fluorescence microscope that integrates with an ultramicrotome, which enables 'smart collection' of ultrathin sections containing fluorescent cells or tissues for subsequent transmission electron microscopy or array tomography. The miniLM is a fluorescence microscope that integrates with serial block face scanning electron microscopes, which enables 'smart tracking' of fluorescent structures during automated serial electron image acquisition from large cell and tissue volumes.

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

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.

[Electronic poison information management system].

Science.gov (United States)

Kabata, Piotr; Waldman, Wojciech; Kaletha, Krystian; Sein Anand, Jacek

2013-01-01

We describe deployment of electronic toxicological information database in poison control center of Pomeranian Center of Toxicology. System was based on Google Apps technology, by Google Inc., using electronic, web-based forms and data tables. During first 6 months from system deployment, we used it to archive 1471 poisoning cases, prepare monthly poisoning reports and facilitate statistical analysis of data. Electronic database usage made Poison Center work much easier.

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.

Evaluation of macromolecular electron-density map quality using the correlation of local r.m.s. density

International Nuclear Information System (INIS)

Terwilliger, Thomas C.; Berendzen, Joel

1999-01-01

The correlation of local r.m.s. density is shown to be a good measure of the presence of distinct solvent and macromolecule regions in macromolecular electron-density maps. It has recently been shown that the standard deviation of local r.m.s. electron density is a good indicator of the presence of distinct regions of solvent and protein in macromolecular electron-density maps [Terwilliger & Berendzen (1999 ▶). Acta Cryst. D55, 501–505]. Here, it is demonstrated that a complementary measure, the correlation of local r.m.s. density in adjacent regions on the unit cell, is also a good measure of the presence of distinct solvent and protein regions. The correlation of local r.m.s. density is essentially a measure of how contiguous the solvent (and protein) regions are in the electron-density map. This statistic can be calculated in real space or in reciprocal space and has potential uses in evaluation of heavy-atom solutions in the MIR and MAD methods as well as for evaluation of trial phase sets in ab initio phasing procedures

Digital simulation of power electronic systems

International Nuclear Information System (INIS)

Mehring, P.; Jentsch, W.; John, G.; Kraemer, D.

1981-01-01

The following paper contains the final report on the NETSIM-Project. The purpose of this project is to develop a special digital simulation system, which could serve as a base for routine application of simulation in planning and development of power electronic systems. The project is realized in two steps. First a basic network analysis system is established. With this system the basic models and methods in treating power electronic networks could be probed. The resulting system is then integrated into a general digital simulation system for continous systems (CSSL-System). This integrated simulation system allows for convenient modeling and simulation of power electronic systems. (orig.) [de

Confined quantum systems: spectral properties of two-electron quantum dots

International Nuclear Information System (INIS)

Sako, T; Diercksen, G H F

2003-01-01

The spectrum, electron-density distribution and ground-state correlation energy of two electrons confined by an anisotropic harmonic oscillator potential have been studied for different confinement strengths ω by using the quantum chemical configuration interaction (CI) method employing a large Cartesian anisotropic Gaussian basis set and a full CI wavefunction. Energy level diagrams and electron-density distributions are displayed for selected electronic states and confinement parameters. The total energy and spacing between energy levels increase in all cases with increasing ω. The energy level structure cannot be matched by scaling with respect to ω. The correlation energy of the ground state is comparable in magnitude to that of the helium atom. It increases for increasing ω. The percentage of the correlation energy with respect to the total energy of the ground state is considerably larger than that of the helium atom

A simple electron-beam lithography system

DEFF Research Database (Denmark)

Mølhave, Kristian; Madsen, Dorte Nørgaard; Bøggild, Peter

2005-01-01

A large number of applications of electron-beam lithography (EBL) systems in nanotechnology have been demonstrated in recent years. In this paper we present a simple and general-purpose EBL system constructed by insertion of an electrostatic deflector plate system at the electron-beam exit...... of the column of a scanning electron microscope (SEM). The system can easily be mounted on most standard SEM systems. The tested setup allows an area of up to about 50 x 50 pm to be scanned, if the upper limit for acceptable reduction of the SEM resolution is set to 10 run. We demonstrate how the EBL system can...... be used to write three-dimensional nanostructures by electron-beam deposition. (C) 2004 Elsevier B.V. All rights reserved....

Ultrafast Photoinduced Electron Transfer in Bimolecular Donor-Acceptor Systems

KAUST Repository

Alsulami, Qana

2016-01-01

, electronic properties and chemical structure. Interestingly, clear correlations among the steady-state measurements, time-resolved spectroscopy results, grain alignment of the electron transporting layer (ETL), carrier mobility, and device performance

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

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.

Quantum-chemical studies of quasi-one-dimensional electron systems. Part 2. Cumulenes and origin of the forbidden zone

Directory of Open Access Journals (Sweden)

Yuriy Kruglyak

2015-06-01

Full Text Available This review is devoted to the basic problem in quantum theory of quasi-one-dimensional electron systems like polyenes (Part 1 and cumulenes (Part 2 – physical origin of the forbidden zone in these and analogous 1D electron systems due to two possible effects – Peierls instability (bond alternation and Mott instability (electron correlation. Both possible contradiction and coexistence of the Mott and Peierls instabilities are summerized on the basis of the Kiev quantum chemistry team research projects.

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)

The ALS Gun Electronics system

International Nuclear Information System (INIS)

Lo, C.C.

1993-05-01

The ALS Gun Electronics system has been designed to accommodate gun with a custom made socket and high speed electronics circuit which is capable of producing single and multiple electron bunches with time jitters measured at better than 50 PS. The system generates the gated RF signal at ground level before sending it up to the 120 KV-biased gun deck via a fiber optic cable. The current pulse width as a function of grid bias, using an Eimac 8847A planar triode simulating an electron gun, was measured to show the relationship between the two parameters

The ALS gun electronics system

International Nuclear Information System (INIS)

Lo, C.C.

1993-01-01

The ALS Gun Electronics system has been designed to accommodate the gun with a custom made socket and a high speed electronics circuit which is capable of producing single and multiple electron bunches with time jitters measured at better than 50 PS. The system generates the gated RF signal at ground level before sending it up to the 120 KV-biased gun deck via a fiber optic cable. The current pulse width as a function of grid bias, using an Eimac 8847A planar triode simulating an electron gun, was measured to show the relationship between the two parameters

Effect of electron correlations and Breit interactions on ground-state fine-structures along the nitrogen-like isoelectronic sequence

International Nuclear Information System (INIS)

Wang Xiaolu; Lu Wenlai; Gao Xiang; Li Jiaming

2009-01-01

The accurate atomic data of nitrogen and nitrogen-like ions have an importance role in fusion plasma studies and astrophysics studies. The precise calculation of fine-structures is required to obtain such atomic data. Along the whole nitrogen isoelectronic sequence, the contributions of the electron correlations, the Breit interactions and the quantum electrodynamics corrections on the ground-state fine-structures are elucidated. When Z is low, the electron correlations are important, and the Breit interactions, which cannot be neglected cause interesting anomalous fine-structure splittings. When Z is high, the electron correlations are less important, and the Breit interactions are important in addition to spin-orbit interactions for precise calculations. (authors)

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...

The contribution of Diamond Light Source to the study of strongly correlated electron systems and complex magnetic structures.

Science.gov (United States)

Radaelli, P G; Dhesi, S S

2015-03-06

We review some of the significant contributions to the field of strongly correlated materials and complex magnets, arising from experiments performed at the Diamond Light Source (Harwell Science and Innovation Campus, Didcot, UK) during the first few years of operation (2007-2014). We provide a comprehensive overview of Diamond research on topological insulators, multiferroics, complex oxides and magnetic nanostructures. Several experiments on ultrafast dynamics, magnetic imaging, photoemission electron microscopy, soft X-ray holography and resonant magnetic hard and soft X-ray scattering are described. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

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...

Wigner-like crystallization of Anderson-localized electron systems with low electron densities

CERN Document Server

Slutskin, A A; Pepper, M

2002-01-01

We consider an electron system under conditions of strong Anderson localization, taking into account interelectron long-range Coulomb repulsion. We establish that at sufficiently low electron densities and sufficiently low temperatures the Coulomb electron interaction brings about ordering of the Anderson-localized electrons into a structure that is close to an ideal (Wigner) crystal lattice, provided the dimension of the system is > 1. This Anderson-Wigner glass (AWG) is a new macroscopic electron state that, on the one hand, is beyond the conventional Fermi glass concept, and on the other hand, qualitatively differs from the known 'plain' Wigner glass (inherent in self-localized electron systems) in that the random slight electron displacements from the ideal crystal sites essentially depend on the electron density. With increasing electron density the AWG is found to turn into the plain Wigner glass or Fermi glass, depending on the width of the random spread of the electron levels. It is shown that the res...

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)

Hybrid electronic/optical synchronized chaos communication system.

Science.gov (United States)

Toomey, J P; Kane, D M; Davidović, A; Huntington, E H

2009-04-27

A hybrid electronic/optical system for synchronizing a chaotic receiver to a chaotic transmitter has been demonstrated. The chaotic signal is generated electronically and injected, in addition to a constant bias current, to a semiconductor laser to produce an optical carrier for transmission. The optical chaotic carrier is photodetected to regenerate an electronic signal for synchronization in a matched electronic receiver The system has been successfully used for the transmission and recovery of a chaos masked message that is added to the chaotic optical carrier. Past demonstrations of synchronized chaos based, secure communication systems have used either an electronic chaotic carrier or an optical chaotic carrier (such as the chaotic output of various nonlinear laser systems). This is the first electronic/optical hybrid system to be demonstrated. We call this generation of a chaotic optical carrier by electronic injection.

Electronics circuits and systems

CERN Document Server

Bishop, Owen

2007-01-01

The material in Electronics - Circuits and Systems is a truly up-to-date textbook, with coverage carefully matched to the electronics units of the 2007 BTEC National Engineering and the latest AS and A Level specifications in Electronics from AQA, OCR and WJEC. The material has been organized with a logical learning progression, making it ideal for a wide range of pre-degree courses in electronics. The approach is student-centred and includes: numerous examples and activities; web research topics; Self Test features, highlighted key facts, formulae and definitions. Each chapter ends with a set

Electronics circuits and systems

CERN Document Server

Bishop, Owen

2011-01-01

The material in Electronics - Circuits and Systems is a truly up-to-date textbook, with coverage carefully matched to the electronics units of the 2007 BTEC National Engineering and the latest AS and A Level specifications in Electronics from AQA, OCR and WJEC. The material has been organized with a logical learning progression, making it ideal for a wide range of pre-degree courses in electronics. The approach is student-centred and includes: numerous examples and activities; web research topics; Self Test features, highlighted key facts, formulae and definitions. Ea

Characterization of vacancy type defects in Electronic Materials by Positron Lifetime and Age-Momentum Correlation Spectroscopy

Science.gov (United States)

Suzuki, Ryoichi; Ohdaira, Toshiyuki

2002-03-01

Positron annihilation spectroscopy is known to be sensitive to vacancy type defects. At the National Institute of Advanced Industrial Science and Technology (AIST) Japan, the authors have developed a measurement system which enables us to perform depth-selective positron annihilation lifetime spectroscopy (PALS) and positron age-momentum correlation (AMOC) spectroscopy with an intense slow positron beam. PALS gives us information on the size of vacancies whereas AMOC gives us information on not only vacancy sizes but also impurities or chemical environments. Using this system, we have carried out defect characterization experiments on various electronic materials, e.g. ion implanted Si, SiO2/Si, MOS, CVD or SOD (spin-on-dielectric) grown low dielectric insulator films, etc.

Correlation energy generating potentials for molecular hydrogen

International Nuclear Information System (INIS)

Sharma, B.S.; Thakkar, A.J.

1985-01-01

A variety of local correlation energy functionals are currently in use. All of them depend, to some extent, on modeling the correlation energy of a homogeneous electron fluid. Since atomic and molecular charge densities are neither uniform nor slowly varying, it is important to attempt to use known high accuracy wave functions to learn about correlation energy functionals appropriate to such systems. We have extended the definition of the correlation energy generating potentials V/sub c/ introduced by Ros. A charge density response to correlation has been allowed for by inclusion of an electron--nuclear component V/sup e/n/sub c/ in addition to the electron--electron component V/sup e/e/sub c/. Two different definitions of V/sup e/n/sub c/ are given. We present the first calculations of V/sub c/ for a molecular system: H 2 . The results show that V/sup e/n/sub c/, in either definition, is by no means negligible. Moreover, V/sup e/e/sub c/ and both forms of V/sup e/n/sub c/ show significant nonlocal dependence on the charge density. Calculations with ten different model correlation energy functionals show that none of them is particularly sensitive to the charge density. However, they are quite sensitive to the parametrization of the electron fluid correlation energy. The schemes which include self-interaction corrections (SIC) are found to be superior to those of Kohn--Sham type. The correlation energy generating potentials implied by the SIC type and empirical correlation energy functionals are found to correspond roughly to averages of one of the accurate potentials

Fundamentals of electronic systems design

CERN Document Server

Lienig, Jens

2017-01-01

This textbook covers the design of electronic systems from the ground up, from drawing and CAD essentials to recycling requirements. Chapter by chapter, it deals with the challenges any modern system designer faces: the design process and its fundamentals, such as technical drawings and CAD, electronic system levels, assembly and packaging issues and appliance protection classes, reliability analysis, thermal management and cooling, electromagnetic compatibility (EMC), all the way to recycling requirements and environmental-friendly design principles. Enables readers to face various challenges of designing electronic systems, including coverage from various engineering disciplines; Written to be accessible to readers of varying backgrounds; Uses illustrations extensively to reinforce fundamental concepts; Organized to follow essential design process, although chapters are self-contained and can be read in any order.

FTU bolometer electronic system upgrade

Energy Technology Data Exchange (ETDEWEB)

Pollastrone, Fabio, E-mail: fabio.pollastrone@enea.it [Associazione EURATOM-ENEA sulla Fusione, Via Enrico Fermi 45, 00044 Frascati, Rome (Italy); Neri, Carlo; Florean, Marco; Ciccone, Giovanni [Associazione EURATOM-ENEA sulla Fusione, Via Enrico Fermi 45, 00044 Frascati, Rome (Italy)

2013-10-15

Highlights: ► Design and realization of a new bolometer electronic system. ► Many improvements over the actual commercial system. ► Architecture based on digital electronic hardware with minimal analog front end. ► Auto off-set correction, real time visualization features and small system size. ► Test results for the electronic system. -- Abstract: The FTU (Frascati Tokamak Upgrade) requires a bolometer diagnostic in order to measure the total plasma radiation. The current diagnostic architecture is based on a full analog multichannel AC bolometer system, which uses a carrier frequency amplifier with a synchronous demodulation. Taking into account the technological upgrades in the field of electronics, it was decided to realize an upgrade for the bolometric electronic system by using a hybrid analog/digital implementation. The new system developed at the ENEA Frascati laboratories has many improvements, and mainly a massive system volume reduction, a good measurement linearity and a simplified use. The new hardware system consists of two subsystems: the Bolometer Digital Control and the Bolometer Analog System. The Bolometer Digital Control can control 16 bolometer bridges through the Bolometer Analog System. The Bolometer Digital Control, based on the FPGA architecture, is connected via Ethernet with a PC; therefore, it can receive commands settings from the PC and send the stream of bolometric measurements in real time to the PC. In order to solve the cross-talk between the bridges and the cables, each of the four bridges in the bolometer head receives a different synthesized excitation frequency. Since the system is fully controlled by a PC GUI (Graphic User Interface), it is very user friendly. Moreover, some useful features have been developed, such as: auto off-set correction, bridge amplitude regulation, software gain setting, real time visualization, frequency excitation selection and noise spectrum analyzer embedded function. In this paper, the

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.)

Correlated electronic properties of different SrIrO{sub 3}/SrTiO{sub 3} heterostructures

Energy Technology Data Exchange (ETDEWEB)

Kraberger, Gernot J.; Aichhorn, Markus [Institute of Theoretical and Computational Physics, NAWI Graz, Graz University of Technology, Petersgasse 16, 8010 Graz (Austria)

2016-07-01

Strontium iridates are materials that combine strong electronic correlations with pronounced spin-orbit coupling, giving rise to fascinating physical properties. Strategies to purposefully influence and design these materials are a crucial step to further advance this field. A highly promising candidate for achieving this goal is the formation of heterostructures with other materials. Motivated by this quest, we perform calculations within the DFT+DMFT framework to investigate how the geometry of heterostructures of perovskite SrIrO{sub 3} with SrTiO{sub 3} influences their correlated electronic structure. We explore the differences between (001)- and (111)-stacked heterostructures, where the latter are particularly interesting because they form buckled honeycomb lattices that have non-trivial topological properties. For the (001)-heterostructures the effect of varying the thickness of the SrIrO{sub 3} layers, and thus their effective dimensionality, are studied. As an important ingredient we have to consider the effect of lattice distortions - in the form of a rotation of the oxygen cages - on the electronic correlations. We argue how the interplay of all these factors together allows a targeted modification of the electronic properties of the material.

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)

Correlation effects in the iron pnictides

International Nuclear Information System (INIS)

Si Qimiao; Abrahams, Elihu; Dai Jianhui; Zhu Jianxin

2009-01-01

One of the central questions about the iron pnictides concerns the extent to which their electrons are strongly correlated. Here, we address this issue through the phenomenology of the charge transport and dynamics, the single-electron excitation spectrum, and magnetic ordering and dynamics. We outline the evidence that the parent compounds, while metallic, have electron interactions that are sufficiently strong to produce incipient Mott physics. In other words, in terms of the strength of electron correlations compared with the kinetic energy, the iron pnictides are closer to intermediately coupled systems lying at the boundary between itinerancy and localization, such as V 2 O 3 or Se-doped NiS 2 , rather than to simple antiferromagnetic metals like Cr. This level of electronic correlations produces a new small parameter for controlled theoretical analysis, namely the fraction of the single-electron spectral weight that lies in the coherent part of the excitation spectrum. Using this expansion parameter, we construct the effective low-energy Hamiltonian and discuss its implications for the magnetic order and magnetic quantum criticality. Finally, this approach sharpens the notion of magnetic frustration for such a metallic system, and brings about a multiband matrix t-J 1 -J 2 model for the carrier-doped iron pnictides.

Ultrafast Photoinduced Electron Transfer in Bimolecular Donor-Acceptor Systems

KAUST Repository

Alsulami, Qana A.

2016-11-30

The efficiency of photoconversion systems, such as organic photovoltaic (OPV) cells, is largely controlled by a series of fundamental photophysical processes occurring at the interface before carrier collection. A profound understanding of ultrafast interfacial charge transfer (CT), charge separation (CS), and charge recombination (CR) is the key determinant to improving the overall performances of photovoltaic devices. The discussion in this dissertation primarily focuses on the relevant parameters that are involved in photon absorption, exciton separation, carrier transport, carrier recombination and carrier collection in organic photovoltaic devices. A combination of steady-state and femtosecond broadband transient spectroscopies was used to investigate the photoinduced charge carrier dynamics in various donor-acceptor systems. Furthermore, this study was extended to investigate some important factors that influence charge transfer in donor-acceptor systems, such as the morphology, energy band alignment, electronic properties and chemical structure. Interestingly, clear correlations among the steady-state measurements, time-resolved spectroscopy results, grain alignment of the electron transporting layer (ETL), carrier mobility, and device performance are found. In this thesis, we explored the significant impacts of ultrafast charge separation and charge recombination at donor/acceptor (D/A) interfaces on the performance of a conjugated polymer PTB7-Th device with three fullerene acceptors: PC71BM, PC61BM and IC60BA. Time-resolved laser spectroscopy and high-resolution electron microscopy can illustrate the basis for fabricating solar cell devices with improved performances. In addition, we studied the effects of the incorporation of heavy metals into π-conjugated chromophores on electron transfer by monitoring the triplet state lifetime of the oligomer using transient absorption spectroscopy, as understanding the mechanisms controlling intersystem crossing and

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.

Electronics a systems approach

CERN Document Server

Storey, Neil

2017-01-01

Electronics plays a central role in our everyday lives. It is at the heart of almost all of today's essential technology, from mobile phones to computers and from cars to power stations. As such, all engineers, scientists and technologists need to have a fundamental understanding of this exciting subject, and for many this will just be the beginning. Now in its sixth edition, Electronics: A Systems Approach provides an outstanding introduction to this fast-moving and important field. Comprehensively revised and updated to cover the latest developments in the world of electronics, the text continues to use Neil Storey's established and well-respected systems approach. It introduces the basic concepts first before progressing to a more advanced analysis, enabling you to contextualise what a system is designed to achieve before tackling the intricacies of designing or analysing its various components with confidence. This book is accompanied by a website which contains over 100 video tutorials to help explain ke...

Correlation in atomic scattering

International Nuclear Information System (INIS)

McGuire, J.H.

1987-01-01

Correlation due to the Coulomb interactions between electrons in many-electron targets colliding with charged particles is formulated, and various approximate probability amplitudes are evaluated. In the limit that the electron-electron, 1/r/sub i//sub j/, correlation interactions are ignored or approximated by central potentials, the independent-electron approximation is obtained. Two types of correlations, or corrections to the independent-electron approximation due to 1/r/sub i//sub j/ terms, are identified: namely, static and scattering correlation. Static correlation is that contained in the asymptotic, e.g., bound-state, wave functions. Scattering correlation, arising from correlation in the scattering operator, is new and is considered in some detail. Expressions for a scattering correlation amplitude, static correlation or rearrangement amplitude, and independent-electron or direct amplitude are derived at high collision velocity and compared. At high velocities the direct and rearrangement amplitudes dominate. At very high velocities, ν, the rearrangement amplitude falls off less rapidly with ν than the direct amplitude which, however, is dominant as electron-electron correlation tends to zero. Comparisons with experimental observations are discussed

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.)

Correlation between atomic negative muon capture and electron distribution in organic sp2-hybridization compounds CxHyClz

International Nuclear Information System (INIS)

Sakai, Yoichi; Tominaga, Takeshi; Ikuta, Shigeru

1986-01-01

The atomic negative muon capture ratios determined experimentally in organic sp 2 -hybridization compound, C x H y Cl z , were compared with the electron populations of carbon atomic orbitals obtained by an ab initio molecular orbital calculation in such systems. A clear positive correlation was found between the C 2s and C 2pz populations and the negative muon capture ratio A (C/Cl), suggesting the mesomolecular process in the initial stage of muon capture. (orig.)

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

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)

NASAwide electronic publishing system: Electronic printing and duplicating, stage-2 evaluation report (GSFC)

Science.gov (United States)

Tuey, Richard C.; Lane, Robert; Hart, Susan V.

1995-01-01

The NASA Scientific and Technical Information Office was assigned the responsibility to continue with the expansion of the NASAwide networked electronic duplicating effort by including the Goddard Space Flight Center (GSFC) as an additional node to the existing configuration of networked electronic duplicating systems within NASA. The subject of this report is the evaluation of a networked electronic duplicating system which meets the duplicating requirements and expands electronic publishing capabilities without increasing current operating costs. This report continues the evaluation reported in 'NASA Electronic Publishing System - Electronic Printing and Duplicating Evaluation Report' (NASA TM-106242) and 'NASA Electronic Publishing System - Stage 1 Evaluation Report' (NASA TM-106510). This report differs from the previous reports through the inclusion of an external networked desktop editing, archival, and publishing functionality which did not exist with the previous networked electronic duplicating system. Additionally, a two-phase approach to the evaluation was undertaken; the first was a paper study justifying a 90-day, on-site evaluation, and the second phase was to validate, during the 90-day evaluation, the cost benefits and productivity increases that could be achieved in an operational mode. A benchmark of the functionality of the networked electronic publishing system and external networked desktop editing, archival, and publishing system was performed under a simulated daily production environment. This report can be used to guide others in determining the most cost effective duplicating/publishing alternative through the use of cost/benefit analysis and return on investment techniques. A treatise on the use of these techniques can be found by referring to 'NASA Electronic Publishing System -Cost/Benefit Methodology' (NASA TM-106662).

Component reliability for electronic systems

CERN Document Server

Bajenescu, Titu-Marius I

2010-01-01

The main reason for the premature breakdown of today's electronic products (computers, cars, tools, appliances, etc.) is the failure of the components used to build these products. Today professionals are looking for effective ways to minimize the degradation of electronic components to help ensure longer-lasting, more technically sound products and systems. This practical book offers engineers specific guidance on how to design more reliable components and build more reliable electronic systems. Professionals learn how to optimize a virtual component prototype, accurately monitor product reliability during the entire production process, and add the burn-in and selection procedures that are the most appropriate for the intended applications. Moreover, the book helps system designers ensure that all components are correctly applied, margins are adequate, wear-out failure modes are prevented during the expected duration of life, and system interfaces cannot lead to failure.

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)

Wigner-like crystallization of Anderson-localized electron systems with low electron densities

International Nuclear Information System (INIS)

Slutskin, A.A.; Kovtun, H.A.; Pepper, M.

2002-01-01

We consider an electron system under conditions of strong Anderson localization, taking into account interelectron long-range Coulomb repulsion. We establish that at sufficiently low electron densities and sufficiently low temperatures the Coulomb electron interaction brings about ordering of the Anderson-localized electrons into a structure that is close to an ideal (Wigner) crystal lattice, provided the dimension of the system is > 1. This Anderson-Wigner glass (AWG) is a new macroscopic electron state that, on the one hand, is beyond the conventional Fermi glass concept, and on the other hand, qualitatively differs from the known 'plain' Wigner glass (inherent in self-localized electron systems) in that the random slight electron displacements from the ideal crystal sites essentially depend on the electron density. With increasing electron density the AWG is found to turn into the plain Wigner glass or Fermi glass, depending on the width of the random spread of the electron levels. It is shown that the residual disorder of the AWG is characterized by a multi-valley ground-state degeneracy akin to that in a spin glass. Some general features of the AWG are discussed, and a new conduction mechanism of a creep type is predicted

Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach

Energy Technology Data Exchange (ETDEWEB)

Sirjoosingh, Andrew; Pak, Michael V.; Brorsen, Kurt R.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave., Urbana, Illinois 61801 (United States)

2015-06-07

The nuclear-electronic orbital (NEO) approach treats select nuclei quantum mechanically on the same level as the electrons and includes nonadiabatic effects between the electrons and the quantum nuclei. The practical implementation of this approach is challenging due to the significance of electron-nucleus dynamical correlation. Herein, we present a general extension of the previously developed reduced NEO explicitly correlated Hartree-Fock (RXCHF) approach, in which only select electronic orbitals are explicitly correlated to each quantum nuclear orbital via Gaussian-type geminal functions. Approximations of the electronic exchange between the geminal-coupled electronic orbitals and the other electronic orbitals are also explored. This general approach enables computationally tractable yet accurate calculations on molecular systems with quantum protons. The RXCHF method is applied to the hydrogen cyanide (HCN) and FHF{sup −} systems, where the proton and all electrons are treated quantum mechanically. For the HCN system, only the two electronic orbitals associated with the CH covalent bond are geminal-coupled to the proton orbital. For the FHF{sup −} system, only the four electronic orbitals associated with the two FH covalent bonds are geminal-coupled to the proton orbital. For both systems, the RXCHF method produces qualitatively accurate nuclear densities, in contrast to mean field-based NEO approaches. The development and implementation of the RXCHF method provide the framework to perform calculations on systems such as proton-coupled electron transfer reactions, where electron-proton nonadiabatic effects are important.

VISA Final Report: Fully Integrated Power Electronic Systems in Automotive Electronics

NARCIS (Netherlands)

Waffenschmidt, E.

2011-01-01

This report summarizes the activities related to the public funded project “Vollintegrierte leistungselektronische Systeme in der Automobilelektronik – VISA” (Fully Integrated Power Electronic Systems in Automotive Electronics). Aim of the project is to investigate the integration of components into

Portable digital electronic radiography system

International Nuclear Information System (INIS)

Sawicka, B.D.

1995-01-01

Radiography is a standard nondestructive technique in the industrial testing of materials and components. It is routinely used during the construction, maintenance and repair of nuclear plants. Traditionally, radiography is performed using photographic film (film radiography, FR). Recent developments in solid-state area imaging radiation detectors, miniature electronics and computer software/hardware techniques have brought electronic alternatives to FR. In recent years various electronic radiography (ER) techniques have served as alternatives to FR, these proved beneficial in some applications. While originally developed to provide real time imaging, ER may offer other advantages over FR, depending on the application. Work was undertaken at CRL to review progress in ER techniques and evaluate the possibility of constructing a portable DER (digital electronic radiography) system, for the inspection of power plant components. A suitable DER technique has been developed and a proof of principle portable system constructed. As this paper demonstrates, a properly designed ER system can be small and compact, while providing radiographic examination with acceptable image quality and the benefits of ER imaging. The CRL DER system can operate with radioactive sources typical of FR. While it does not replace FR, our DER system is expected to be beneficial in specific applications for Candu maintenance, reducing cost, labour and time. Practical, cost saving applications of this system are expected to include valve monitoring and foreign object location during maintenance at Candu reactors

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

Effects of correlations between particle longitudinal positions and transverse plane on bunch length measurement: a case study on GBS electron LINAC at ELI-NP

Science.gov (United States)

Sabato, L.; Arpaia, P.; Cianchi, A.; Liccardo, A.; Mostacci, A.; Palumbo, L.; Variola, A.

2018-02-01

In high-brightness LINear ACcelerators (LINACs), electron bunch length can be measured indirectly by a radio frequency deflector (RFD). In this paper, the accuracy loss arising from non-negligible correlations between particle longitudinal positions and the transverse plane (in particular the vertical one) at RFD entrance is analytically assessed. Theoretical predictions are compared with simulation results, obtained by means of ELEctron Generation ANd Tracking (ELEGANT) code, in the case study of the gamma beam system (GBS) at the extreme light infrastructure—nuclear physics (ELI-NP). In particular, the relative error affecting the bunch length measurement, for bunches characterized by both energy chirp and fixed correlation coefficients between longitudinal particle positions and the vertical plane, is reported. Moreover, the relative error versus the correlation coefficients is shown for fixed RFD phase 0 rad and π rad. The relationship between relative error and correlations factors can help the decision of using the bunch length measurement technique with one or two vertical spot size measurements in order to cancel the correlations contribution. In the case of the GBS electron LINAC, the misalignment of one of the quadrupoles before the RFD between  -2 mm and 2 mm leads to a relative error less than 5%. The misalignment of the first C-band accelerating section between  -2 mm and 2 mm could lead to a relative error up to 10%.

Integrated control system for electron beam processes

Science.gov (United States)

Koleva, L.; Koleva, E.; Batchkova, I.; Mladenov, G.

2018-03-01

The ISO/IEC 62264 standard is widely used for integration of the business systems of a manufacturer with the corresponding manufacturing control systems based on hierarchical equipment models, functional data and manufacturing operations activity models. In order to achieve the integration of control systems, formal object communication models must be developed, together with manufacturing operations activity models, which coordinate the integration between different levels of control. In this article, the development of integrated control system for electron beam welding process is presented as part of a fully integrated control system of an electron beam plant, including also other additional processes: surface modification, electron beam evaporation, selective melting and electron beam diagnostics.

BEPCII electronic logbook system

International Nuclear Information System (INIS)

Liu Shu; Zhao Jijiu; Wang Chunhong

2007-01-01

According to demands of BEPCII construction and future operation, we are going to supply an open electronic logbook platform for people to record their message in developing and running BEPCII, and browse the log-book on website. That gives people an open and transparent logbook, rather than traditional paper notebook. With the template of DESY's Elogbook, the BEPCII electronic logbook was developed, using the popular JSP technology to develop dynamic Web applications. This paper will introduce the development of BEPCII electronic logbook system. (authors)

Electronic components and systems

CERN Document Server

Dennis, W H

2013-01-01

Electronic Components and Systems focuses on the principles and processes in the field of electronics and the integrated circuit. Covered in the book are basic aspects and physical fundamentals; different types of materials involved in the field; and passive and active electronic components such as capacitors, inductors, diodes, and transistors. Also covered in the book are topics such as the fabrication of semiconductors and integrated circuits; analog circuitry; digital logic technology; and microprocessors. The monograph is recommended for beginning electrical engineers who would like to kn

42 CFR 456.722 - Electronic claims management system.

Science.gov (United States)

2010-10-01

... Electronic Claims Management System for Outpatient Drug Claims § 456.722 Electronic claims management system...'s Medicaid Management Information System (MMIS) applicable to prescription drugs. (ii) Notifying the... 42 Public Health 4 2010-10-01 2010-10-01 false Electronic claims management system. 456.722...

Bio-integrated electronics and sensor systems

Science.gov (United States)

Yeo, Woon-Hong; Webb, R. Chad; Lee, Woosik; Jung, Sungyoung; Rogers, John A.

2013-05-01

Skin-mounted epidermal electronics, a strategy for bio-integrated electronics, provide an avenue to non-invasive monitoring of clinically relevant physiological signals for healthcare applications. Current conventional systems consist of single-point sensors fastened to the skin with adhesives, and sometimes with conducting gels, which limits their use outside of clinical settings due to loss of adhesion and irritation to the user. In order to facilitate extended use of skin-mounted healthcare sensors without disrupting everyday life, we envision electronic monitoring systems that integrate seamlessly with the skin below the notice of the user. This manuscript reviews recent significant results towards our goal of wearable electronic sensor systems for long-term monitoring of physiological signals. Ultra-thin epidermal electronic systems (EES) are demonstrated for extended use on the skin, in a conformal manner, including during everyday bathing and sleeping activities. We describe the assessment of clinically relevant physiological parameters, such as electrocardiograms (ECG), electromyograms (EMG), electroencephalograms (EEG), temperature, mechanical strain and thermal conductivity, using examples of multifunctional EES devices. Additionally, we demonstrate capability for real life application of EES by monitoring the system functionality, which has no discernible change, during cyclic fatigue testing.

Abstracts of the workshop on orbital ordering and fluctuations in d- and f-electron systems

International Nuclear Information System (INIS)

Ueda, Kazuo; Hotta, Takashi

2002-12-01

Strongly correlated f- and d-electron systems including heavy Fermion systems and transition metal oxides are important source of exciting new phenomena in condensed matter physics. Recently it has been recognized in more profound way that the orbital degeneracy of the f- and d-electrons plays very important role underlying those exotic phenomena. The idea of the present workshop is to bring active researchers in the field together and to exchange ideas in informal atmosphere. In the workshop, twenty seven papers were presented and the following subjects were discussed: orbital ordering in transition metal oxides, role of orbital degeneracy in heavy Fermion systems and effect of geometrical frustration on orbital fluctuations. (author)

Evolution of the Fermi surface of the strongly correlated f electron system under hydrostatic and uniaxial pressures

CERN Document Server

Aoki, H; Endo, M; Nakayama, M; Takei, H; Kimura, N; Kunii, S; Terashima, T; Uji, S; Matsumoto, T

2002-01-01

We report our recent developments of experimental systems for measuring the de Haas-van Alphen (dHvA) effect under hydrostatic and uniaxial pressures. The dHvA effect of CeB sub 6 has been studied under both hydrostatic and uniaxial pressures and the effects of the pressures on the electronic structure are discussed.

Low-energy measurements of electron-photon angular correlation in electron-impact excitation of the 21P state of helium

International Nuclear Information System (INIS)

Steph, N.C.; Golden, D.E.

1983-01-01

Electron-photon angular correlations between electrons which have excited the 2 1 P state of He and photons from the 2 1 P→1 1 S transition have been studied for 27-, 30-, 35-, and 40-eV incident electrons. Values of lambda and Vertical BarchiVertical Bar obtained from these measurements are compared to values obtained in distorted-wave and R-matrix calculations. The values of lambda and Vertical BarchiVertical Bar have been combined to examine the behavior of Vertical BarO 1 /sub -//sup colvertical-bar/ [lambda(1-lambda)sinVertical BarchiVertical Bar], the nonvanishing component of orientation. At 27 eV, a substantial decrease was observed in the values of lambda and Vertical BarO 1 /sub -//sup colvertical-bar/, compared with their values for E> or =30 eV

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.

Simulations of the ILC Electron Gun and Electron Bunching System

International Nuclear Information System (INIS)

Haakonsen, C.B.; McGill U.

2006-01-01

The International Linear Collider (ILC) is a proposed electron-positron collider, expected to provide insight into important questions in particle physics. A part of the global R and D effort for the ILC is the design of its electron gun and electron bunching system. The present design of the bunching system has two sub-harmonic bunchers, one operating at 108 MHz and one at 433MHz, and two 5-cell 1.3 GHz (L-band) bunchers. This bunching system has previously been simulated using the Phase and Radial Motion in Electron Linear Accelerators (PARMELA) software, and those simulations indicated that the design provides sufficient bunching and acceleration. Due to the complicated dynamics governing the electrons in the bunching system we decided to verify and expand the PARMELA results using the more recent and independent simulation software General Particle Tracer (GPT). GPT tracks the motion and interactions of a set of macro particles, each of which represent a number of electrons, and provides a variety of analysis capabilities. To provide initial conditions for the macro particles, a method was developed for deriving the initial conditions from detailed simulations of particle trajectories in the electron gun. These simulations were performed using the Egun software. For realistic simulation of the L-band bunching cavities, their electric and magnetic fields were calculated using the Superfish software and imported into GPT. The GPT simulations arrived at similar results to the PARMELA simulations for sub-harmonic bunching. However, using GPT it was impossible to achieve an efficient bunching performance of the first L-band bunching cavity. To correct this, the first L-band buncher cell was decoupled from the remaining 4 cells and driven as an independent cavity. Using this modification we attained results similar to the PARMELA simulations. Although the modified bunching system design performed as required, the modifications are technically challenging to implement

The validity of Cloze Oriented System (COS: a correlation study with an electronic comprehension test and a reading attitude survey

Directory of Open Access Journals (Sweden)

Maria Cristina Rodrigues Azevedo Joly

Full Text Available This study aimed to analyze the efficiency of the Cloze Oriented System (COS considering its relation with reading attitude and its validity. The Electronic Program Comprehension (EPC for students from K1 to K4 based on the COS parts of stories from the Brazilian Children's literature was applied in eighteen class-hours. The 40 subjects, ten in each grade, of both genders aged 7 to 11 years, were evaluated before and after the EPC with a Cloze test. They answered the Elementary Reading Attitude Survey too, in a printed protocol adapted to Portuguese, to evaluate the reading attitude of the students and the influence of the EPC in the academic and recreational reading. The results showed that the performance in reading comprehension of all the subjects was higher after taking part in the EPC, and also had significant differences in reading attitude, according to the results of the T of Wilcoxon statistic test. A correlation between comprehension performance before and after the EPC and the reading attitude was verified. There was significant difference for academic reading attitude in the post-test between proficient readers and the one's that has low skill.

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.

Theory of photoemission and inverse-photoemission spectra of highly correlated electron systems: A weak-coupling 1/N expansion

International Nuclear Information System (INIS)

Riseborough, P.S.

1989-01-01

An N-fold-degenerate Hubbard model is examined in the weak-coupling regime. The one-electron Green's function is calculated from a systematic expansion of the irreducible self-energy in powers of 1/N. To lowest order in the expansion, one obtains a trivial mean-field theory. In the next leading order in 1/N, one finds that the dynamics are dominated by bosonlike collective excitations. The resulting expansion has the characteristics of the standard weak-coupling field theory, except the inclusion of the 1/N factors extends the regime of applicability to include Stoner-like enhancement factors which can be N times larger. The joint valence-band photoemission and inverse-photoemission spectrum is given by the trace of the imaginary part of the one-electron Green's function. The electronic spectrum has been calculated by truncating the series expansion for the self-energy in the lowest nontrivial order of 1/N. For small values of the Coulomb interaction between the electrons, the spectrum reduces to the form obtained by calculating the self-energy to second order in the Coulomb interaction. The spectra shows a narrowing of the band in the vicinity of the Fermi level and long high-energy band tails. When the boson spectrum softens, indicating the vicinity of a phase transition, the electronic spectrum shows the appearance of satellites. The results are compared with experimental observations of anomalies in the electronic spectra of uranium-based systems. The relation between the electronic spectrum and the thermodynamic mass enhancements is also discussed

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

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)

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

Non-linear phenomena in electronic systems consisting of coupled single-electron oscillators

International Nuclear Information System (INIS)

Kikombo, Andrew Kilinga; Hirose, Tetsuya; Asai, Tetsuya; Amemiya, Yoshihito

2008-01-01

This paper describes non-linear dynamics of electronic systems consisting of single-electron oscillators. A single-electron oscillator is a circuit made up of a tunneling junction and a resistor, and produces simple relaxation oscillation. Coupled with another, single electron oscillators exhibit complex behavior described by a combination of continuous differential equations and discrete difference equations. Computer simulation shows that a double-oscillator system consisting of two coupled oscillators produces multi-periodic oscillation with a single attractor, and that a quadruple-oscillator system consisting of four oscillators also produces multi-periodic oscillation but has a number of possible attractors and takes one of them determined by initial conditions