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.

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)

EDITORIAL: Strongly correlated electron systems Strongly correlated electron systems

Science.gov (United States)

Ronning, Filip; Batista, Cristian

2011-03-01

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

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

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.

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

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

OpenAIRE

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

2017-01-01

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

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 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

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.

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.

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.

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

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.

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.))

Electron correlations and two-photon states in polycyclic aromatic hydrocarbon molecules: A peculiar role of geometry

Energy Technology Data Exchange (ETDEWEB)

Aryanpour, Karan [Department of Physics, University of Arizona, Tucson, Arizona 85721 (United States); Shukla, Alok [Department of Physics, Indian Institute of Technology, Powai, Mumbai 400076 (India); Mazumdar, Sumit [Department of Physics, University of Arizona, Tucson, Arizona 85721 (United States); College of Optical Sciences, University of Arizona, Tucson, Arizona 85721 (United States)

2014-03-14

We present numerical studies of one- and two-photon excited states ordering in a number of polycyclic aromatic hydrocarbon molecules: coronene, hexa-peri-hexabenzocoronene, and circumcoronene, all possessing D{sub 6h} point group symmetry versus ovalene with D{sub 2h} symmetry, within the Pariser-Parr-Pople model of interacting π-electrons. The calculated energies of the two-photon states as well as their relative two-photon absorption cross-sections within the interacting model are qualitatively different from single-particle descriptions. More remarkably, a peculiar role of molecular geometry is found. The consequence of electron correlations is far stronger for ovalene, where the lowest spin-singlet two-photon state is a quantum superposition of pairs of lowest spin triplet states, as in the linear polyenes. The same is not true for D{sub 6h} group hydrocarbons. Our work indicates significant covalent character, in valence bond language, of the ground state, the lowest spin triplet state and a few of the lowest two-photon states in D{sub 2h} ovalene but not in those with D{sub 6h} symmetry.

Electron correlations and two-photon states in polycyclic aromatic hydrocarbon molecules: A peculiar role of geometry

International Nuclear Information System (INIS)

Aryanpour, Karan; Shukla, Alok; Mazumdar, Sumit

2014-01-01

We present numerical studies of one- and two-photon excited states ordering in a number of polycyclic aromatic hydrocarbon molecules: coronene, hexa-peri-hexabenzocoronene, and circumcoronene, all possessing D 6h point group symmetry versus ovalene with D 2h symmetry, within the Pariser-Parr-Pople model of interacting π-electrons. The calculated energies of the two-photon states as well as their relative two-photon absorption cross-sections within the interacting model are qualitatively different from single-particle descriptions. More remarkably, a peculiar role of molecular geometry is found. The consequence of electron correlations is far stronger for ovalene, where the lowest spin-singlet two-photon state is a quantum superposition of pairs of lowest spin triplet states, as in the linear polyenes. The same is not true for D 6h group hydrocarbons. Our work indicates significant covalent character, in valence bond language, of the ground state, the lowest spin triplet state and a few of the lowest two-photon states in D 2h ovalene but not in those with D 6h symmetry

Electron correlations and two-photon states in polycyclic aromatic hydrocarbon molecules: a peculiar role of geometry.

Science.gov (United States)

Aryanpour, Karan; Shukla, Alok; Mazumdar, Sumit

2014-03-14

We present numerical studies of one- and two-photon excited states ordering in a number of polycyclic aromatic hydrocarbon molecules: coronene, hexa-peri-hexabenzocoronene, and circumcoronene, all possessing D(6h) point group symmetry versus ovalene with D(2h) symmetry, within the Pariser-Parr-Pople model of interacting π-electrons. The calculated energies of the two-photon states as well as their relative two-photon absorption cross-sections within the interacting model are qualitatively different from single-particle descriptions. More remarkably, a peculiar role of molecular geometry is found. The consequence of electron correlations is far stronger for ovalene, where the lowest spin-singlet two-photon state is a quantum superposition of pairs of lowest spin triplet states, as in the linear polyenes. The same is not true for D(6h) group hydrocarbons. Our work indicates significant covalent character, in valence bond language, of the ground state, the lowest spin triplet state and a few of the lowest two-photon states in D(2h) ovalene but not in those with D(6h) symmetry.

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

Science.gov (United States)

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

2012-11-13

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

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.

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...

Electron correlations in narrow band systems

International Nuclear Information System (INIS)

Kishore, R.

1983-01-01

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

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.

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

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

The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule

NARCIS (Netherlands)

Infante, I.A.C.; Visscher, L.

2004-01-01

The importance of electron correlation and spin-orbit coupling in the rationalization of the ground state of the CUO molecule is discussed. It was observed that SOC gave a consistent energy splitting of the triplet state contribution that does not depend much on the method used to compute a

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.

Electron impact excitation of helium: A ploarization correlation study of the 31P state at 40 eV incident energy

International Nuclear Information System (INIS)

Harris, C.L.; Dorio, L.A.; Neill, P.A.

1996-01-01

Recently the Convergent Close-Coupling calculations, (CCC), of Fursa and Bray have been very successful predicting the behavior of the electron impact coherence parameters (EICP) for electron impact excitation of helium. In the present experimental study the linear Stokes parameters P 1 and P 2 have been measured for He(3 1 P) excitation using the polarization correlation technique. Data will be presented for electron impact energies of 40eV and 50eV. At present no other experimental data is available at 40eV. At 50eV angular correlation data measured using the VUV 3 1 P-1 1 S photons are available only out to a maximum electron scattering angle of 85 degrees. Due to the disadvantageous differential cross section and 40:1 branching ratio in favor of the VUV decay, the uncertainties in the present data are large. However, at selected electron scattering angles they are sufficient to distinguish the lack of convergence of the CCC predictions for the 69 state calculations (CCC69) in comparison with the 75 state model (CCC75). In particular at 50 eV incident electron energy and 120 degrees scattering angle the charge cloud alignment angles predicted by the two calculations differ by 90 degrees

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.

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

Directory of Open Access Journals (Sweden)

A. Rejo Jeice

2013-09-01

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

Excitation and decay of correlated atomic states

International Nuclear Information System (INIS)

Rau, A.R.P.

1992-01-01

Doubly excited states of atoms and ions in which two electrons are excited from the ground configuration display strong radial and angular electron correlations. They are prototypical examples of quantum-mechanical systems with strong coupling. Two distinguishing characteristics of these states are: (1) their organization into successive families, with only weak coupling between families, and (2) a hierarchical nature of this coupling, with states from one family decaying primarily to those in the next lower family. A view of the pair of electrons as a single entity, with the electron-electron repulsion between them divided into a adiabatic and nonadiabatic piece, accounts for many of the dominant features. The stronger, adiabatic part determines the family structure and the weaker, nonadiabatic part the excitation and decay between successive families. Similar considerations extend to three-electron atomic states, which group into five different classes. They are suggestive of composite models for quarks in elementary particle physics, which exhibit analogous groupings into families with a hierarchical arrangement of masses and electroweak decays. 49 refs., 6 figs., 2 tabs

Hartree-Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms.

Science.gov (United States)

King, Andrew W; Baskerville, Adam L; Cox, Hazel

2018-03-13

An implementation of the Hartree-Fock (HF) method using a Laguerre-based wave function is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully correlated (FC) energies, used to determine accurate electron correlation energies. A variational parameter A is included in the wave function and is shown to rapidly increase the convergence of the energy. The one-electron integrals are solved by series solution and an analytical form is found for the two-electron integrals. This methodology is used to produce accurate wave functions, energies and expectation values for the helium isoelectronic sequence, including at low nuclear charge just prior to electron detachment. Additionally, the critical nuclear charge for binding two electrons within the HF approach is calculated and determined to be Z HF C =1.031 177 528.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

Electron correlation effect on radiative decay processes of the core-excited states of Be-like ions

Energy Technology Data Exchange (ETDEWEB)

Sang, Cuicui, E-mail: sangcc@126.com [Department of Physics, Qinghai Normal University, Xining 810001 (China); Li, Kaikai [College of Forensic Science, People' s Public Security University of China, Beijing 100038 (China); Sun, Yan; Hu, Feng [School of Mathematic and Physical Science, Xuzhou Institute of Technology, Xuzhou 221400, Jiangsu (China)

2016-07-15

Highlights: • Radiative rates of the states 1s2s{sup 2}2p and 1s2p{sup 3} with Z = 8–54 are studied. • Electron correlation effect on the radiative transition rates is studied. • Forbidden transitions are explored. - Abstract: Energy levels and the radiative decay processes of the core-excited configurations 1s2s{sup 2}2p and 1s2p{sup 3} of Be-like ions with Z = 8–54 are studied. Electron correlation effect on the energy levels and the radiative transition rates are studied in detail. Except for E1 radiative transition rates, the E2, M1 and M2 forbidden transitions are also explored. Further relativistic corrections from the Breit interaction, quantum electrodynamics and the finite nuclear size are included in the calculations to make the results more precise. Good agreement is found between our results and other theoretical data.

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.

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.

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

Electron impact excitation of xenon from the metastable state to the excited states

Energy Technology Data Exchange (ETDEWEB)

Jiang Jun; Dong Chenzhong; Xie Luyou; Zhou Xiaoxin [College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); Wang Jianguo [Institute of Applied Physics and Computational Mathematic, Beijing 100088 (China)], E-mail: dongcz@nwnu.edu.cn

2008-12-28

The electron impact excitation cross sections from the lowest metastable state 5p{sup 5}6sJ = 2 to the six lowest excited states of the 5p{sup 5}6p configuration of xenon are calculated systematically by using the fully relativistic distorted wave method. In order to discuss the effects of target state descriptions on the electron impact excitation cross sections, two correlation models are used to describe the target states based on the multiconfiguration Dirac-Fock (MCDF) method. It is found that the correlation effects play a very important role in low energy impact. For high energy impact, however, the cross sections are not sensitive to the description of the target states, but many more partial waves must be included.

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)

Electron-photon angular correlation measurements for excitation of the 2P state of hydrogen at 55 and 100 eV

International Nuclear Information System (INIS)

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

1980-01-01

Electron-photon angular correlations have been measured for excitation of the 2P state of hydrogen at incident energies of 55 and 100 eV. The data presented extend the results of Weigold and co-workers (Flinders Univ. preprint (1980)) to smaller scattering angles and reveal the existence of a deep minimum in the parameter lambda thetasub(e) = 10 0 at and incident electron energy of 100 eV. (author)

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

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....

Magnetic states, correlation effects and metal-insulator transition in FCC lattice

Science.gov (United States)

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

2016-12-01

The ground-state magnetic phase diagram (including collinear and spiral states) of the single-band Hubbard model for the face-centered cubic lattice and related metal-insulator transition (MIT) are investigated within the slave-boson approach by Kotliar and Ruckenstein. The correlation-induced electron spectrum narrowing and a comparison with a generalized Hartree-Fock approximation allow one to estimate the strength of correlation effects. This, as well as the MIT scenario, depends dramatically on the ratio of the next-nearest and nearest electron hopping integrals {{t}\\prime}/t . In contrast with metallic state, possessing substantial band narrowing, insulator one is only weakly correlated. The magnetic (Slater) scenario of MIT is found to be superior over the Mott one. Unlike simple and body-centered cubic lattices, MIT is the first order transition (discontinuous) for most {{t}\\prime}/t . The insulator state is type-II or type-III antiferromagnet, and the metallic state is spin-spiral, collinear antiferromagnet or paramagnet depending on {{t}\\prime}/t . The picture of magnetic ordering is compared with that in the standard localized-electron (Heisenberg) model.

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

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.

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

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.

Correlated electrons and generalized statistics

International Nuclear Information System (INIS)

Wang, Q.A.

2003-01-01

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

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.)

Exact exchange-correlation potentials of singlet two-electron systems

Science.gov (United States)

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

2017-10-01

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

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.

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.

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

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.

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

Energy Technology Data Exchange (ETDEWEB)

Heilmann, D.B.

2007-02-15

The two-plane HUBBARD model, which is a model for some electronic properties of undoped YBCO superconductors as well as displays a MOTT metal-to-insulator transition and a metal-to-band insulator transition, is studied within Dynamical Mean-Field Theory using HIRSCH-FYE Monte Carlo. In order to find the different transitions and distinguish the types of insulator, we calculate the single-particle spectral densities, the self-energies and the optical conductivities. We conclude that there is a continuous transition from MOTT to band insulator. In the second part, ground state properties of a diagonally disordered HUBBARD model is studied using a generalisation of Path Integral Renormalisation Group, a variational method which can also determine low-lying excitations. In particular, the distribution of antiferromagnetic properties is investigated. We conclude that antiferromagnetism breaks down in a percolation-type transition at a critical disorder, which is not changed appreciably by the inclusion of correlation effects, when compared to earlier studies. Electronic and excitation properties at the system sizes considered turn out to primarily depend on the geometry. (orig.)

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

International Nuclear Information System (INIS)

Heilmann, D.B.

2007-02-01

The two-plane HUBBARD model, which is a model for some electronic properties of undoped YBCO superconductors as well as displays a MOTT metal-to-insulator transition and a metal-to-band insulator transition, is studied within Dynamical Mean-Field Theory using HIRSCH-FYE Monte Carlo. In order to find the different transitions and distinguish the types of insulator, we calculate the single-particle spectral densities, the self-energies and the optical conductivities. We conclude that there is a continuous transition from MOTT to band insulator. In the second part, ground state properties of a diagonally disordered HUBBARD model is studied using a generalisation of Path Integral Renormalisation Group, a variational method which can also determine low-lying excitations. In particular, the distribution of antiferromagnetic properties is investigated. We conclude that antiferromagnetism breaks down in a percolation-type transition at a critical disorder, which is not changed appreciably by the inclusion of correlation effects, when compared to earlier studies. Electronic and excitation properties at the system sizes considered turn out to primarily depend on the geometry. (orig.)

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.

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

Energy Technology Data Exchange (ETDEWEB)

Kivelson, Steven

2012-06-29

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

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.

Correlated Electrons in Reduced Dimensions

Energy Technology Data Exchange (ETDEWEB)

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

2015-01-31

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

Energy of ground state of laminar electron-hole liquid

International Nuclear Information System (INIS)

Andryushin, E.A.

1976-01-01

The problem of a possible existence of metal electron-hole liquid in semiconductors is considered. The calculation has been carried out for the following model: two parallel planes are separated with the distance on one of the planes electrons moving, on the other holes doing. Transitions between the planes are forbidden. The density of particles for both planes is the same. The energy of the ground state and correlation functions for such electron-and hole system are calculated. It is shown that the state of a metal liquid is more advantageous against the exciton gas. For the mass ratio of electrons and holes, msub(e)/msub(h) → 0 a smooth rearrangement of the system into a state with ordered heavy particles is observed

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

Electron-electron bound states in Maxwell-Chern-Simons-Proca QED3

International Nuclear Information System (INIS)

Belich, H.; Helayel-Neto, J.A.; Ferreira, M.M. Jr.; Maranhao Univ., Sao Luis, MA

2002-10-01

We start from a parity-breaking MCS QED 3 model with spontaneous breaking of the gauge symmetry as a framework for evaluation of the electron-electron interaction potential and for attainment of numerical values for the e - e - - bound state. Three expressions V eff↓↓ , V eff↓↑ , V eff↓↓ ) are obtained according to the polarization state of the scattered electrons. In an energy scale compatible with condensed matter electronic excitations, these potentials become degenerated. The resulting potential is implemented in the Schroedinger equation and the variational method is applied to carry out the electronic binding energy. The resulting binding energies in the scale of 10-100 meV and a correlation length in the scale of 10 - 30 Angstrom are possible indications that the MCS-QED 3 model adopted may be suitable to address an eventual case of e - e - pairing in the presence of parity-symmetry breakdown. The data analyzed here suggest an energy scale of 10-100 meV to fix the breaking of the U(1)-symmetry. (author)

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.)

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

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.

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.

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.

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)

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

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)

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

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.

Orthogonalization of correlated states

International Nuclear Information System (INIS)

Fantoni, S.; Pandharipande, V.R.

1988-01-01

A scheme for orthogonalizing correlated states while preserving the diagonal matrix elements of the Hamiltonian is developed. Conventional perturbation theory can be used with the orthonormal correlated basis obtained from this scheme. Advantages of using orthonormal correlated states in calculations of the response function and correlation energy are discussed

Correlations in Werner States

International Nuclear Information System (INIS)

Luo Shunlong; Li Nan

2008-01-01

Werner states are paradigmatic examples of quantum states and play an innovative role in quantum information theory. In investigating the correlating capability of Werner states, we find the curious phenomenon that quantum correlations, as quantified by the entanglement of formation, may exceed the total correlations, as measured by the quantum mutual information. Consequently, though the entanglement of formation is so widely used in quantifying entanglement, it cannot be interpreted as a consistent measure of quantum correlations per se if we accept the folklore that total correlations are measured (or rather upper bounded) by the quantum mutual information.

Electron-phonon interactions in correlated systems

International Nuclear Information System (INIS)

Wysokinski, K.I.

1996-01-01

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

Electron correlation energy in confined two-electron systems

Energy Technology Data Exchange (ETDEWEB)

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

2010-09-27

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

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.)

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

Superconducting states in strongly correlated systems with nonstandard quasiparticles and real space pairing: an unconventional Fermi-liquid limit

Directory of Open Access Journals (Sweden)

J. Spałek

2010-01-01

Full Text Available We use the concept of generalized (almost localized Fermi Liquid composed of nonstandard quasiparticles with spin-dependence effective masses and the effective field induced by electron correlations. This Fermi liquid is obtained within the so-called statistically-consistent Gutzwiller approximation (SGA proposed recently [cf. J. Jędrak et al., arXiv: 1008.0021] and describes electronic states of the correlated quantum liquid. Particular emphasis is put on real space pairing driven by the electronic correlations, the Fulde-Ferrell state of the heavy-fermion liquid, and the d-wave superconducting state of high temperature curate superconductors in the overdoped limit. The appropriate phase diagrams are discussed showing in particular the limits of stability of the Bardeen-Cooper-Schrieffer (BCS type of state.

Electron-electron bound states in Maxwell-Chern-Simons-Proca QED{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Belich, H.; Helayel-Neto, J.A. [Grupo de Fisica Teorica Jose Leite Lopes, Petropolis, RJ (Brazil)]|[Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil). Coordenacao de Teoria de Campos e Particulas]. E-mail: belich@cbpf.br; helayel@gft.ucp.br; Del Cima, O.M. [Grupo de Fisica Teorica Jose Leite Lopes, Petropolis, RJ (Brazil)]. E-mail: delcima@gft.ucp.br; Ferreira, M.M. Jr. [Grupo de Fisica Teorica Jose Leite Lopes, Petropolis, RJ (Brazil)]|[Maranhao Univ., Sao Luis, MA (Brazil). Dept. de Fisica]. E-mail: manojr@cbpf.br

2002-10-01

We start from a parity-breaking MCS QED{sub 3} model with spontaneous breaking of the gauge symmetry as a framework for evaluation of the electron-electron interaction potential and for attainment of numerical values for the e{sup -}e{sup -} - bound state. Three expressions (V{sub eff{down_arrow}}{sub {down_arrow}}, V{sub eff{down_arrow}}{sub {up_arrow}}, V{sub eff{down_arrow}}{sub {down_arrow}}) are obtained according to the polarization state of the scattered electrons. In an energy scale compatible with condensed matter electronic excitations, these potentials become degenerated. The resulting potential is implemented in the Schroedinger equation and the variational method is applied to carry out the electronic binding energy. The resulting binding energies in the scale of 10-100 meV and a correlation length in the scale of 10 - 30 Angstrom are possible indications that the MCS-QED{sub 3} model adopted may be suitable to address an eventual case of e{sup -}e{sup -} pairing in the presence of parity-symmetry breakdown. The data analyzed here suggest an energy scale of 10-100 meV to fix the breaking of the U(1)-symmetry. (author)

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

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)

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)

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.

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.

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.

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.

Electronic and structural ground state of heavy alkali metals at high pressure

Science.gov (United States)

Fabbris, G.; Lim, J.; Veiga, L. S. I.; Haskel, D.; Schilling, J. S.

2015-02-01

Alkali metals display unexpected properties at high pressure, including emergence of low-symmetry crystal structures, which appear to occur due to enhanced electronic correlations among the otherwise nearly free conduction electrons. We investigate the high-pressure electronic and structural ground state of K, Rb, and Cs using x-ray absorption spectroscopy and x-ray diffraction measurements together with a b i n i t i o theoretical calculations. The sequence of phase transitions under pressure observed at low temperature is similar in all three heavy alkalis except for the absence of the o C 84 phase in Cs. Both the experimental and theoretical results point to pressure-enhanced localization of the valence electrons characterized by pseudogap formation near the Fermi level and strong s p d hybridization. Although the crystal structures predicted to host magnetic order in K are not observed, the localization process appears to drive these alkalis closer to a strongly correlated electron state.

Electron Correlation in the Ionization Continuum of Molecules: Photoionization of N2 in the Vicinity of the Hopfield Series of Autoionizing States.

Science.gov (United States)

Klinker, Markus; Marante, Carlos; Argenti, Luca; González-Vázquez, Jesús; Martín, Fernando

2018-02-15

Direct measurement of autoionization lifetimes by using time-resolved experimental techniques is a promising approach when energy-resolved spectroscopic methods do not work. Attosecond time-resolved experiments have recently provided the first quantitative determination of autoionization lifetimes of the lowest members of the well-known Hopfield series of resonances in N 2 . In this work, we have used the recently developed XCHEM approach to study photoionization of the N 2 molecule in the vicinity of these resonances. The XCHEM approach allows us to describe electron correlation in the molecular electronic continuum at a level similar to that provided by multireference configuration interaction methods in bound state calculations, a necessary condition to accurately describe autoionization, shakeup, and interchannel couplings occurring in this range of photon energies. Our results show that electron correlation leading to interchannel mixing is the main factor that determines the magnitude and shape of the N 2 photoionization cross sections, as well as the lifetimes of the Hopfield resonances. At variance with recent speculations, nonadiabatic effects do not seem to play a significant role. These conclusions are supported by the very good agreement between the calculated cross sections and those determined in synchrotron radiation and attosecond experiments.

Electronic structure and the mechanism of autoionization for doubly excited states

International Nuclear Information System (INIS)

Komninos, Y.; Makri, N.; Nicolaides, C.A.

1986-01-01

Apart from pure phenomenology, the rigorous and quantitative study of many-electron autoionizing states presents intriguing questions as regards their structure and dynamics. In this paper we present an analysis of such states within a state specific theory with application to five low-lying doubly excited states (DES) of He. The zeroth order description is multiconfigurational and is obtained numerically at the MCHF level. In this way, major radial and angular correlations are accounted for accurately, and reliable predictions can be made without the requirement of large computations. The additional localized correlation is obtained by optimizing variationally analytic virtual orbitals. (orig./WL)

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.

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.

Double ionization of He and Li by ion impact: Final state correlation

Energy Technology Data Exchange (ETDEWEB)

Fiori, Marcelo [Departamento de Fisica, Universidad Nacional de Salta, 4400 Salta (Argentina)], E-mail: marcelorf@inenco.net; Jalbert, Ginette [Instituto de Fisica, Univ. Federal de Rio de Janeiro, Rio de Janeiro (Brazil); Garibotti, C.R. [CONICET and Centro Atomico Bariloche, 8400 Bariloche (Argentina)

2007-10-15

The total cross-sections for atomic double ionization are evaluated with a two-step approximation, by considering that the projectile ionizes successively each electron. Single ionization probabilities are calculated within the continuum distorted-wave with eikonal initial state (CDW-EIS) formalism. The initial and final atomic wave functions are obtained by solving numerically the atomic wave equations with an optimized potential model (OPM). The electron-electron correlation in the final state is investigated following three different approaches: the usual Gamow factor, a modified Gamow factor with an effective charge and a mean value of the electron-electron repulsive Coulomb wave. The calculations are compared with experimental data and good agreement is found for double ionization of He and Li atoms by H{sup +}, He{sup 2+}and Li{sup 3+} impact, at intermediate energies.

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.

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

Linked-cluster formulation of electron-hole interaction kernel in real-space representation without using unoccupied states.

Science.gov (United States)

Bayne, Michael G; Scher, Jeremy A; Ellis, Benjamin H; Chakraborty, Arindam

2018-05-21

Electron-hole or quasiparticle representation plays a central role in describing electronic excitations in many-electron systems. For charge-neutral excitation, the electron-hole interaction kernel is the quantity of interest for calculating important excitation properties such as optical gap, optical spectra, electron-hole recombination and electron-hole binding energies. The electron-hole interaction kernel can be formally derived from the density-density correlation function using both Green's function and TDDFT formalism. The accurate determination of the electron-hole interaction kernel remains a significant challenge for precise calculations of optical properties in the GW+BSE formalism. From the TDDFT perspective, the electron-hole interaction kernel has been viewed as a path to systematic development of frequency-dependent exchange-correlation functionals. Traditional approaches, such as MBPT formalism, use unoccupied states (which are defined with respect to Fermi vacuum) to construct the electron-hole interaction kernel. However, the inclusion of unoccupied states has long been recognized as the leading computational bottleneck that limits the application of this approach for larger finite systems. In this work, an alternative derivation that avoids using unoccupied states to construct the electron-hole interaction kernel is presented. The central idea of this approach is to use explicitly correlated geminal functions for treating electron-electron correlation for both ground and excited state wave functions. Using this ansatz, it is derived using both diagrammatic and algebraic techniques that the electron-hole interaction kernel can be expressed only in terms of linked closed-loop diagrams. It is proved that the cancellation of unlinked diagrams is a consequence of linked-cluster theorem in real-space representation. The electron-hole interaction kernel derived in this work was used to calculate excitation energies in many-electron systems and results

Full-gap superconductivity with strong electron correlations in the β-pyrochlore KOs2O6

International Nuclear Information System (INIS)

Kasahara, Y.; Shimono, Y.; Kato, T.; Hashimoto, K.; Shibauchi, T.; Matsuda, Y.; Yonezawa, S.; Muraoka, Y.; Yamaura, J.; Nagao, Y.; Hiroi, Z.

2008-01-01

To elucidate the superconducting gap structure and the influence of rattling motion on quasiparticle dynamics in the superconducting state of KOs 2 O 6 , the thermal conductivity and microwave surface impedance were measured at low temperatures. The magnetic field dependence of thermal conductivity and temperature dependence of penetration depth demonstrate full-gap superconductivity in KOs 2 O 6 . The quasiparticle scattering time is strongly enhanced in the superconducting state, indicating a strong electron inelastic scattering in the normal state. These results highlight that KOs 2 O 6 is unique among superconductors with strong electron correlations

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.

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)

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...

A toy model to investigate the existence of excitons in the ground state of strongly-correlated semiconductor

Science.gov (United States)

Karima, H. R.; Majidi, M. A.

2018-04-01

Excitons, quasiparticles associated with bound states between an electron and a hole and are typically created when photons with a suitable energy are absorbed in a solid-state material. We propose to study a possible emergence of excitons, created not by photon absorption but the effect of strong electronic correlations. This study is motivated by a recent experimental study of a substrate material SrTiO3 (STO) that reveals strong exitonic signals in its optical conductivity. Here we conjecture that some excitons may already exist in the ground state as a result of the electronic correlations before the additional excitons being created later by photon absorption. To investigate the existence of excitons in the ground state, we propose to study a simple 4-energy-level model that mimics a situation in strongly-correlated semiconductors. The four levels are divided into two groups, lower and upper groups separated by an energy gap, Eg , mimicking the valence and the conduction bands, respectively. Further, we incorporate repulsive Coulomb interactions between the electrons. The model is then solved by exact diagonalization method. Our result shows that the toy model can demonstrate band gap widening or narrowing and the existence of exciton in the ground state depending on interaction parameter values.

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

Energy Technology Data Exchange (ETDEWEB)

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

2001-12-28

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

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

Exact many-electron ground states on diamond and triangle Hubbard chains

International Nuclear Information System (INIS)

Gulacsi, Zsolt; Kampf, Arno; Vollhardt, Dieter

2009-01-01

We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (1) a rewriting of the Hamiltonian into positive semidefinite form, (2) the construction of a many-electron ground state of this Hamiltonian, and (3) the proof of the uniqueness of the ground state. This approach works in any dimension, requires no integrability of the model, and only demands sufficiently many microscopic parameters in the Hamiltonian which have to fulfill certain relations. The scheme is first employed to construct exact ground state for the diamond Hubbard chain in a magnetic field. These ground states are found to exhibit a wide range of properties such as flat-band ferromagnetism and correlation induced metallic, half-metallic or insulating behavior, which can be tuned by changing the magnetic flux, local potentials, or electron density. Detailed proofs of the uniqueness of the ground states are presented. By the same technique exact ground states are constructed for triangle Hubbard chains and a one-dimensional periodic Anderson model with nearest-neighbor hybridization. They permit direct comparison with results obtained by variational techniques for f-electron ferromagnetism due to a flat band in CeRh 3 B 2 . (author)

Studies of electron correlation in the photoionization process

Energy Technology Data Exchange (ETDEWEB)

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

1979-03-01

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

Correlated Dirac semimetallic state with unusual positive magnetoresistance in strain-free perovskite SrIrO3

Science.gov (United States)

Fujioka, J.; Okawa, T.; Yamamoto, A.; Tokura, Y.

2017-03-01

We investigated magnetotransport properties and charge dynamics of strain-free perovskite SrIrO3. Both the longitudinal and transverse magnetoresistivity (MR) are significantly enhanced with decreasing temperature, in accord with the evolution of the Dirac semimetallic state. The electron correlation effect in the Dirac state shows up as a dramatic change in charge dynamics with temperature and as an enhanced paramagnetic susceptibility. We propose that the field-induced topological transition of the Dirac node coupled to the enhanced paramagnetism causes the unique MR of correlated Dirac electrons.

Control of two-dimensional electronic states at anatase Ti O2(001 ) surface by K adsorption

Science.gov (United States)

Yukawa, R.; Minohara, M.; Shiga, D.; Kitamura, M.; Mitsuhashi, T.; Kobayashi, M.; Horiba, K.; Kumigashira, H.

2018-04-01

The nature of the intriguing metallic electronic structures appearing at the surface of anatase titanium dioxide (a-Ti O2 ) remains to be elucidated, mainly owing to the difficulty of controlling the depth distribution of the oxygen vacancies generated by photoirradiation. In this study, K atoms were adsorbed onto the (001) surface of a-Ti O2 to dope electrons into the a-Ti O2 and to confine the electrons in the surface region. The success of the electron doping and its controllability were confirmed by performing in situ angle-resolved photoemission spectroscopy as well as core-level measurements. Clear subband structures were observed in the surface metallic states, indicating the creation of quasi-two-dimensional electron liquid (q2DEL) states in a controllable fashion. With increasing electron doping (K adsorption), the q2DEL states exhibited crossover from polaronic liquid states with multiple phonon-loss structures originating from the long-range Fröhlich interaction to "weakly correlated metallic" states. In the q2DEL states in the weakly correlated metallic region, a kink due to short-range electron-phonon coupling was clearly observed at about 80 ±10 meV . The characteristic energy is smaller than that previously observed for the metallic states of a-Ti O2 with three-dimensional nature (˜110 meV ) . These results suggest that the dominant electron-phonon coupling is modulated by anisotropic carrier screening in the q2DEL states.

Superatom spectroscopy and the electronic state correlation between elements and isoelectronic molecular counterparts.

Science.gov (United States)

Peppernick, Samuel J; Gunaratne, K D Dasitha; Castleman, A W

2010-01-19

Detailed in the present investigation are results pertaining to the photoelectron spectroscopy of negatively charged atomic ions and their isoelectronic molecular counterparts. Experiments utilizing the photoelectron imaging technique are performed on the negative ions of the group 10 noble metal block (i.e. Ni-, Pd-, and Pt-) of the periodic table at a photon energy of 2.33 eV (532 nm). The accessible electronic transitions, term energies, and orbital angular momentum components of the bound electronic states in the atom are then compared with photoelectron images collected for isoelectronic early transition metal heterogeneous diatomic molecules, M-X- (M = Ti,Zr,W; X = O or C). A superposition principle connecting the spectroscopy between the atomic and molecular species is observed, wherein the electronic structure of the diatomic is observed to mimic that present in the isoelectronic atom. The molecular ions studied in this work, TiO-, ZrO-, and WC- can then be interpreted as possessing superatomic electronic structures reminiscent of the isoelectronic elements appearing on the periodic table, thereby quantifying the superatom concept.

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 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.

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

Variational predictions of transition energies and electron affinities: He and Li ground states and Li, Be, and Mg core-excited states

International Nuclear Information System (INIS)

Fischer, C.F.

1990-01-01

Variational procedures for predicting energy differences of many-electron systems are investigated. Several different calculations for few-electron systems are considered that illustrate the problems encountered when a many-electron system is modeled as a core plus outer electrons. It is shown that sequences of increasingly more accurate calculations for outer correlation may converge yielding wrong transition energies. At the same time, accurate core-polarization calculations overestimate the binding energy, requiring a core-valence correction. For the high-spin, core-excited states of Li, it was found that outer correlation only predicted electron affinities as accurately as full-correlation studies. This observation suggested a prediction of the core-excited 4 P endash 4 S transition in Be - , based on observed 3 P 0 endash 3 P transition energies of the neutral species, predicted electron affinities including only outer correlation, and a core-valence correction, that is shown to be in good agreement with experiment. A similar calculation for Mg - predicts a wavelength of 2895.1 A for this transition

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-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

Quantum frustrated and correlated electron systems

Directory of Open Access Journals (Sweden)

P Thalmeier

2008-06-01

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

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)

Ab initio molecular-orbital study on electron correlation effects in CuO6 clusters relating to high-Tc superconductivity

International Nuclear Information System (INIS)

Yamamoto, S.; Yamaguchi, K.; Nasu, K.

1990-01-01

Ab initio molecular-orbital calculations for CuO 6 clusters have been performed to elucidate the electronic structures of undoped and doped copper oxides, which are of current interest in relation to high-T c superconductivity. The electron correlation effects for these species are thoroughly investigated by the full-valence configuration-interaction method and the complete-active-space self-consistent-field method. The electron correlation effect is relatively simple for the A g state (σ hole), whereas pair excitations and spin-flip excitations give sizable contributions to the configuration-interaction wave function for the B state (in-plane π hole). Implications of these results are discussed in relation to the mechanisms of the high-T c superconductivity

Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

International Nuclear Information System (INIS)

Khvostenko, O.G.

2014-01-01

Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy

Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

Energy Technology Data Exchange (ETDEWEB)

Khvostenko, O.G., E-mail: khv@mail.ru

2014-08-15

Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy.

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

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...

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.

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.

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

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

Two-electron germanium centers with a negative correlation energy in lead chalcogenides

International Nuclear Information System (INIS)

Terukov, E. I.; Marchenko, A. V.; Zaitseva, A. V.; Seregin, P. P.

2007-01-01

It is shown that the charge state of the 73 Ge antisite defect that arises in anionic sublattices of PbS, PbSe, and PbTe after radioactive transformation of 73 As does not depend on the position of the Fermi level, whereas the 73 Ge center in cationic sublattices of PbS and PbSe represents a two-electron donor with the negative correlation energy: the Moessbauer spectrum for the n-type samples corresponds to the neutral state of the donor center (Ge 2+ ), while this spectrum corresponds to the doubly ionized state (Ge 4+ ) of the center in the p-type samples. In partially compensated PbSe samples, a fast electron exchange between the neutral and ionized donor centers is realized. It is shown by the method of Moessbauer spectroscopy for the 119 Sn isotope that the germanium-related energy levels are located higher than the levels formed in the band gap of these semiconductors by the impurity tin atoms

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

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.

Cyclic electron flow is redox-controlled but independent of state transition.

Science.gov (United States)

Takahashi, Hiroko; Clowez, Sophie; Wollman, Francis-André; Vallon, Olivier; Rappaport, Fabrice

2013-01-01

Photosynthesis is the biological process that feeds the biosphere with reduced carbon. The assimilation of CO2 requires the fine tuning of two co-existing functional modes: linear electron flow, which provides NADPH and ATP, and cyclic electron flow, which only sustains ATP synthesis. Although the importance of this fine tuning is appreciated, its mechanism remains equivocal. Here we show that cyclic electron flow as well as formation of supercomplexes, thought to contribute to the enhancement of cyclic electron flow, are promoted in reducing conditions with no correlation with the reorganization of the thylakoid membranes associated with the migration of antenna proteins towards Photosystems I or II, a process known as state transition. We show that cyclic electron flow is tuned by the redox power and this provides a mechanistic model applying to the entire green lineage including the vast majority of the cases in which state transition only involves a moderate fraction of the antenna.

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)

Boson and fermion many-body assemblies: Fingerprints of excitations in the ground-state wave functions, with examples of superfluid 4He and the homogeneous correlated electron liquid

International Nuclear Information System (INIS)

March, N.H.

2007-08-01

After a brief summary of some basic properties of ideal gases of bosons and of fermions, two many-body Hamiltonians are cited for which ground-state wave functions allow the generation of excited states. But because of the complexity of ground-state many-body wave functions, we then consider properties of reduced density matrices, and in particular, the diagonal element of the second-order density matrix. For both the homogeneous correlated electron liquid and for an assembly of charged bosons, the ground-state pair correlation function g(r) has fingerprints of the zero-point energy of the plasmon modes. These affect crucially the static structure factor S(k), in the long wavelength limit. This is best understood by means of the Ornstein-Zernike direct correlation function c(r), which plays an important role throughout this article. Turning from such charged liquids, both boson and fermion, to superfluid 4 He, the elevated temperature (T) structure factor S(k, T) is related, albeit approximately, to its zero-temperature counterpart, via the velocity of sound, reflecting the collective phonon excitations, and the superfluid density. Finally some future directions are pointed. (author)

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.

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.

Fast electronic structure methods for strongly correlated molecular systems

International Nuclear Information System (INIS)

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

2005-01-01

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

Electron spectroscopy of nanodiamond surface states

Energy Technology Data Exchange (ETDEWEB)

Belobrov, P.I.; Bursill, L.A.; Maslakov, K.I.; Dementjev, A.P

2003-06-15

Electronic states of nanodiamond (ND) were investigated by PEELS, XPS and CKVV Auger spectra. Parallel electron energy loss spectra (PEELS) show that the electrons inside of ND particles are sp{sup 3} hybridized but there is a surface layer containing distinct hybridized states. The CKVV Auger spectra imply that the HOMO of the ND surface has a shift of 2.5 eV from natural diamond levels of {sigma}{sub p} up to the Fermi level. Hydrogen (H) treatment of natural diamond surface produces a chemical state indistinguishable from that of ND surfaces using CKVV. The ND electronic structure forms {sigma}{sub s}{sup 1}{sigma}{sub p}{sup 2}{pi}{sup 1} surface states without overlapping of {pi}-levels. Surface electronic states, including surface plasmons, as well as phonon-related electronic states of the ND surface are also interesting and may also be important for field emission mechanisms from the nanostructured diamond surface.

Superconductivity in strongly correlated electron systems: successes and open questions

International Nuclear Information System (INIS)

Shastry, B. Sriram

2000-01-01

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

Multiple electron generation in a sea of electronic states

Science.gov (United States)

Witzel, Wayne; Shabaev, Andrew; Efros, Alexander; Hellberg, Carl; Verne, Jacobs

2009-03-01

In traditional bulk semiconductor photovoltaics (PVs), each photon may excite a single electron-hole, wasting excess energy beyond the band-gap as heat. In nanocrystals, multiple excitons can be generated from a single photon, enhancing the PV current. Multiple electron generation (MEG) may result from Coulombic interactions of the confined electrons. Previous investigations have been based on incomplete or over-simplified electronic-state representations. We present results of quantum simulations that include hundreds of thousands of configuration states and show how the complex dynamics, even in a closed electronic system, yields a saturated MEG effect on a femtosecond timescale. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Towards native-state imaging in biological context in the electron microscope

Science.gov (United States)

Weston, Anne E.; Armer, Hannah E. J.

2009-01-01

Modern cell biology is reliant on light and fluorescence microscopy for analysis of cells, tissues and protein localisation. However, these powerful techniques are ultimately limited in resolution by the wavelength of light. Electron microscopes offer much greater resolution due to the shorter effective wavelength of electrons, allowing direct imaging of sub-cellular architecture. The harsh environment of the electron microscope chamber and the properties of the electron beam have led to complex chemical and mechanical preparation techniques, which distance biological samples from their native state and complicate data interpretation. Here we describe recent advances in sample preparation and instrumentation, which push the boundaries of high-resolution imaging. Cryopreparation, cryoelectron microscopy and environmental scanning electron microscopy strive to image samples in near native state. Advances in correlative microscopy and markers enable high-resolution localisation of proteins. Innovation in microscope design has pushed the boundaries of resolution to atomic scale, whilst automatic acquisition of high-resolution electron microscopy data through large volumes is finally able to place ultrastructure in biological context. PMID:19916039

Correlation of interface states/border traps and threshold voltage shift on AlGaN/GaN metal-insulator-semiconductor high-electron-mobility transistors

Energy Technology Data Exchange (ETDEWEB)

Wu, Tian-Li, E-mail: Tian-Li.Wu@imec.be; Groeseneken, Guido [imec, Kapeldreef 75, 3001 Leuven (Belgium); Department of Electrical Engineering, KU Leuven, Leuven (Belgium); Marcon, Denis; De Jaeger, Brice; Lin, H. C.; Franco, Jacopo; Stoffels, Steve; Van Hove, Marleen; Decoutere, Stefaan [imec, Kapeldreef 75, 3001 Leuven (Belgium); Bakeroot, Benoit [imec, Kapeldreef 75, 3001 Leuven (Belgium); Centre for Microsystems Technology, Ghent University, 9052 Gent (Belgium); Roelofs, Robin [ASM, Kapeldreef 75, 3001 Leuven (Belgium)

2015-08-31

In this paper, three electrical techniques (frequency dependent conductance analysis, AC transconductance (AC-g{sub m}), and positive gate bias stress) were used to evaluate three different gate dielectrics (Plasma-Enhanced Atomic Layer Deposition Si{sub 3}N{sub 4}, Rapid Thermal Chemical Vapor Deposition Si{sub 3}N{sub 4}, and Atomic Layer Deposition (ALD) Al{sub 2}O{sub 3}) for AlGaN/GaN Metal-Insulator-Semiconductor High-Electron-Mobility Transistors. From these measurements, the interface state density (D{sub it}), the amount of border traps, and the threshold voltage (V{sub TH}) shift during a positive gate bias stress can be obtained. The results show that the V{sub TH} shift during a positive gate bias stress is highly correlated to not only interface states but also border traps in the dielectric. A physical model is proposed describing that electrons can be trapped by both interface states and border traps. Therefore, in order to minimize the V{sub TH} shift during a positive gate bias stress, the gate dielectric needs to have a lower interface state density and less border traps. However, the results also show that the commonly used frequency dependent conductance analysis technique to extract D{sub it} needs to be cautiously used since the resulting value might be influenced by the border traps and, vice versa, i.e., the g{sub m} dispersion commonly attributed to border traps might be influenced by interface states.

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)

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

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

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 transfer from electronic excited states to sub-vacuum electron traps in amorphous ice

International Nuclear Information System (INIS)

Vichnevetski, E.; Bass, A.D.; Sanche, L.

2000-01-01

We investigate the electron stimulated yield of electronically excited argon atoms (Ar * ) from monolayer quantities of Ar deposited onto thin films of amorphous ice. Two peaks of narrow width ( - electron-exciton complex into exciton states, by the transfer of an electron into a sub-vacuum electron state within the ice film. However, the 10.7 eV feature is shifted to lower energy since electron attachment to Ar occurs within small pores of amorphous ice. In this case, the excess electron is transferred into an electron trap below the conduction band of the ice layer

Strongly correlated quasi-one-dimensional bands: Ground states, optical absorption, and phonons

International Nuclear Information System (INIS)

Campbell, D.K.; Gammel, J.T.; Loh, E.Y. Jr.

1989-01-01

Using the Lanczos method for exact diagonalization on systems up to 14 sites, combined with a novel ''phase randomization'' technique for extracting more information from these small systems, we investigate several aspects of the one-dimensional Peierls-Hubbard Hamiltonian, in the context of trans-polyacetylene: the dependence of the ground state dimerization on the strength of the electron-electron interactions, including the effects of ''off-diagonal'' Coulomb terms generally ignored in the Hubbard model; the phonon vibrational frequencies and dispersion relations, and the optical absorption properties, including the spectrum of absorptions as a function of photon energy. These three different observables provide considerable insight into the effects of electron-electron interactions on the properties of real materials and thus into the nature of strongly correlated electron systems. 29 refs., 11 figs

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

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

Science.gov (United States)

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

2005-12-08

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

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

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)

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

Science.gov (United States)

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

2017-11-01

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

Influence of scattering processes on electron quantum states in nanowires

Directory of Open Access Journals (Sweden)

Pozdnyakov Dmitry

2007-01-01

Full Text Available AbstractIn the framework of quantum perturbation theory the self-consistent method of calculation of electron scattering rates in nanowires with the one-dimensional electron gas in the quantum limit is worked out. The developed method allows both the collisional broadening and the quantum correlations between scattering events to be taken into account. It is an alternativeper seto the Fock approximation for the self-energy approach based on Green’s function formalism. However this approach is free of mathematical difficulties typical to the Fock approximation. Moreover, the developed method is simpler than the Fock approximation from the computational point of view. Using the approximation of stable one-particle quantum states it is proved that the electron scattering processes determine the dependence of electron energy versus its wave vector.

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.

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

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)

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...

Theoretical study of the low-lying electronic states of magnesium sulfide cation including spin-orbit interaction

Science.gov (United States)

Chen, Peng; Wang, Ning; Li, Song; Chen, Shan-Jun

2017-11-01

Highly correlated ab initio calculations have been performed for an accurate determination of electronic structures and spectroscopic features for the low-lying electronic states of the MgS+ cation. The potential energy curves for the four Λ-S states correlating to the lowest dissociation asymptote are studied for the first time. Four Λ-S states split into nine Ω states through the spin-orbit coupling effect. Accurate spectroscopic constants are deduced for all bound states. The spin-orbit couplings and the transition dipole moments, as well as the PECs, are utilized to calculate Franck-Condon factors and radiative lifetimes of the vibrational levels. To verify our computational accuracy, analogous calculations for the ground state of MgS are also carried out, and our derived results are in reasonable agreement with available experimental data. In addition, photoelectron spectrum of MgS has been simulated. The predictive results are anticipated to serve as guidelines for further researches such as assisting laboratorial detections and analyzing observed spectrum.

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.)

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

Nonequilibrium fluctuation-dissipation relations for one- and two-particle correlation functions in steady-state quantum transport

International Nuclear Information System (INIS)

Ness, H.; Dash, L. K.

2014-01-01

We study the non-equilibrium (NE) fluctuation-dissipation (FD) relations in the context of quantum thermoelectric transport through a two-terminal nanodevice in the steady-state. The FD relations for the one- and two-particle correlation functions are derived for a model of the central region consisting of a single electron level. Explicit expressions for the FD relations of the Green's functions (one-particle correlations) are provided. The FD relations for the current-current and charge-charge (two-particle) correlations are calculated numerically. We use self-consistent NE Green's functions calculations to treat the system in the absence and in the presence of interaction (electron-phonon) in the central region. We show that, for this model, there is no single universal FD theorem for the NE steady state. There are different FD relations for each different class of problems. We find that the FD relations for the one-particle correlation function are strongly dependent on both the NE conditions and the interactions, while the FD relations of the current-current correlation function are much less dependent on the interaction. The latter property suggests interesting applications for single-molecule and other nanoscale transport experiments

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)

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.)

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.

Correlated electronic structure of CeN

Energy Technology Data Exchange (ETDEWEB)

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

2016-04-15

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

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

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)

Electron Correlations and Two-Photon States in Polycyclic Aromatic Hydrocarbon Molecules: A Peculiar Role of Geometry

OpenAIRE

Aryanpour, K.; Shukla, A.; Mazumdar, S.

2013-01-01

We present numerical studies of one- and two-photon excited states ordering in a number of polycyclic aromatic hydrocarbon molecules: coronene, hexa-peri-hexabenzocoronene and circumcoronene, all possessing $D_{6h}$ point group symmetry versus ovalene with $D_{2h}$ symmetry, within the Pariser-Parr-Pople model of interacting $\\pi$-electrons. The calculated energies of the two-photon states as well as their relative two-photon absorption cross-sections within the interacting model are qualitat...

Two electron Rydberg states

International Nuclear Information System (INIS)

Cooke, W.E.

1981-01-01

This paper addresses the study of two-electron Rydberg atoms. With Multichannel Quantum Defect Theory (MQDT), there is a technique for characterizing a spectra in terms of a small number of parameters. A survey of some important effects specific to two-electon Rydberg states, using primarily the alkaline earth atoms for examples, is made. The remainder of the paper deals with a discussion of the electron-electron interaction, including some of the basic points of MQDT. Energy exchange between two electrons is also addressed

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

Spin correlations in quantum wires

Science.gov (United States)

Sun, Chen; Pokrovsky, Valery L.

2015-04-01

We consider theoretically spin correlations in a one-dimensional quantum wire with Rashba-Dresselhaus spin-orbit interaction (RDI). The correlations of noninteracting electrons display electron spin resonance at a frequency proportional to the RDI coupling. Interacting electrons, upon varying the direction of the external magnetic field, transit from the state of Luttinger liquid (LL) to the spin-density wave (SDW) state. We show that the two-time total-spin correlations of these states are significantly different. In the LL, the projection of total spin to the direction of the RDI-induced field is conserved and the corresponding correlator is equal to zero. The correlators of two components perpendicular to the RDI field display a sharp electron-spin resonance driven by the RDI-induced intrinsic field. In contrast, in the SDW state, the longitudinal projection of spin dominates, whereas the transverse components are suppressed. This prediction indicates a simple way for an experimental diagnostic of the SDW in a quantum wire. We point out that the Luttinger model does not respect the spin conservation since it assumes the infinite Fermi sea. We propose a proper cutoff to correct this failure.

Unifying neural-network quantum states and correlator product states via tensor networks

Science.gov (United States)

Clark, Stephen R.

2018-04-01

Correlator product states (CPS) are a powerful and very broad class of states for quantum lattice systems whose (unnormalised) amplitudes in a fixed basis can be sampled exactly and efficiently. They work by gluing together states of overlapping clusters of sites on the lattice, called correlators. Recently Carleo and Troyer (2017 Science 355 602) introduced a new type sampleable ansatz called neural-network quantum states (NQS) that are inspired by the restricted Boltzmann model used in machine learning. By employing the formalism of tensor networks we show that NQS are a special form of CPS with novel properties. Diagramatically a number of simple observations become transparent. Namely, that NQS are CPS built from extensively sized GHZ-form correlators making them uniquely unbiased geometrically. The appearance of GHZ correlators also relates NQS to canonical polyadic decompositions of tensors. Another immediate implication of the NQS equivalence to CPS is that we are able to formulate exact NQS representations for a wide range of paradigmatic states, including superpositions of weighed-graph states, the Laughlin state, toric code states, and the resonating valence bond state. These examples reveal the potential of using higher dimensional hidden units and a second hidden layer in NQS. The major outlook of this study is the elevation of NQS to correlator operators allowing them to enhance conventional well-established variational Monte Carlo approaches for strongly correlated fermions.

Electronic processes in organic electronics bridging nanostructure, electronic states and device properties

CERN Document Server

Kudo, Kazuhiro; Nakayama, Takashi; Ueno, Nobuo

2015-01-01

The book covers a variety of studies of organic semiconductors, from fundamental electronic states to device applications, including theoretical studies. Furthermore, innovative experimental techniques, e.g., ultrahigh sensitivity photoelectron spectroscopy, photoelectron yield spectroscopy, spin-resolved scanning tunneling microscopy (STM), and a material processing method with optical-vortex and polarization-vortex lasers, are introduced. As this book is intended to serve as a textbook for a graduate level course or as reference material for researchers in organic electronics and nanoscience from electronic states, fundamental science that is necessary to understand the research is described. It does not duplicate the books already written on organic electronics, but focuses mainly on electronic properties that arise from the nature of organic semiconductors (molecular solids). The new experimental methods introduced in this book are applicable to various materials (e.g., metals, inorganic and organic mater...

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

Initial state dependence of nonlinear kinetic equations: The classical electron gas

International Nuclear Information System (INIS)

Marchetti, M.C.; Cohen, E.G.D.; Dorfman, J.R.; Kirkpatrick, T.R.

1985-01-01

The method of nonequilibrium cluster expansion is used to study the decay to equilibrium of a weakly coupled inhomogeneous electron gas prepared in a local equilibrium state at the initial time, t=0. A nonlinear kinetic equation describing the long time behavior of the one-particle distribution function is obtained. For consistency, initial correlations have to be taken into account. The resulting kinetic equation-differs from that obtained when the initial state of the system is assumed to be factorized in a product of one-particle functions. The question of to what extent correlations in the initial state play an essential role in determining the form of the kinetic equation at long times is discussed. To that end, the present calculations are compared wih results obtained before for hard sphere gases and in general with strong short-range forces. A partial answer is proposed and some open questions are indicated

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

International Nuclear Information System (INIS)

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

1992-01-01

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

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

Attosecond electron pulse trains and quantum state reconstruction in ultrafast transmission electron microscopy

Science.gov (United States)

Priebe, Katharina E.; Rathje, Christopher; Yalunin, Sergey V.; Hohage, Thorsten; Feist, Armin; Schäfer, Sascha; Ropers, Claus

2017-12-01

Ultrafast electron and X-ray imaging and spectroscopy are the basis for an ongoing revolution in the understanding of dynamical atomic-scale processes in matter. The underlying technology relies heavily on laser science for the generation and characterization of ever shorter pulses. Recent findings suggest that ultrafast electron microscopy with attosecond-structured wavefunctions may be feasible. However, such future technologies call for means to both prepare and fully analyse the corresponding free-electron quantum states. Here, we introduce a framework for the preparation, coherent manipulation and characterization of free-electron quantum states, experimentally demonstrating attosecond electron pulse trains. Phase-locked optical fields coherently control the electron wavefunction along the beam direction. We establish a new variant of quantum state tomography—`SQUIRRELS'—for free-electron ensembles. The ability to tailor and quantitatively map electron quantum states will promote the nanoscale study of electron-matter entanglement and new forms of ultrafast electron microscopy down to the attosecond regime.

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%.

The order of three lowest-energy states of the six-electron harmonium at small force constant

Energy Technology Data Exchange (ETDEWEB)

Strasburger, Krzysztof [Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław (Poland)

2016-06-21

The order of low-energy states of six-electron harmonium is uncertain in the case of strong correlation, which is not a desired situation for the model system being considered for future testing of approximate methods of quantum chemistry. The computational study of these states has been carried out at the frequency parameter ω = 0.01, using the variational method with the basis of symmetry-projected, explicitly correlated Gaussian (ECG) lobe functions. It has revealed that the six-electron harmonium at this confinement strength is an octahedral Wigner molecule, whose order of states is different than in the strong confinement regime and does not agree with the earlier predictions. The results obtained for ω = 0.5 and 10 are consistent with the findings based on the Hund’s rules for the s{sup 2}p{sup 4} electron configuration. Substantial part of the computations has been carried out on the graphical processing units and the efficiency of these devices in calculation of the integrals over ECG functions has been compared with traditional processors.

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.

Two-electron excitation in slow ion-atom collisions: Excitation mechanisms and interferences among autoionizing states

International Nuclear Information System (INIS)

Kimura, M.; Rice Univ., Houston, TX

1990-01-01

The two-electron capture or excitation process resulting from collisions of H + and O 6+ ions with He atoms in the energy range from 0.5 keV/amu to 5 keV/amu is studied within a molecular representation. The collision dynamics for formation of doubly excited O 4+ ions and He** atoms and their (n ell, n'ell ') populations are analyzed in conjunction with electron correlations. Autoionizing states thus formed decay through the Auger process. An experimental study of an ejected electron energy spectrum shows ample structures in addition to two characteristic peaks that are identified by atomic and molecular autoionizations. These structures are attributable to various interferences among electronic states and trajectories. We examine the dominant sources of the interferences. 12 refs., 5 figs

Many-particle correlations in quasi-two-dimensional electron-hole systems

International Nuclear Information System (INIS)

Nikolaev, Valentin

2002-01-01

This thesis reports a theoretical investigation of many-particle correlation effects in semiconductor heterostructures containing quantum wells. Particular attention is paid towards quasi-particle pair correlations. Using the Green's function technique and the ladder approximation as a basis, the generalized mass action law, which describes the redistribution of particles between correlated and uncorrelated states in quasi-two-dimensional systems for different temperatures and total densities, is derived. The expression is valid beyond the low-density limit, which allows us to investigate the transition of the system from a dilute exciton gas to a dense electron-hole plasma. A generalized Levinson theorem, which takes k-space filling into account, is formulated. Screening in quasi-two-dimensional systems is analyzed rigorously. Firstly, the qualitatively new mechanism of static local screening by indirect excitons is studied using the simple Thomas-Fermi approximation. Then, a detailed many-body description suitable for a proper account of dynamic screening by a quasi-2D electron-hole plasma, and consistent with the previously derived mass action law, is provided. The generalized Lindhard approximation and excitonic plasmon-pole approximations are also derived. The theory is applied to single and double quantum wells. A self-consistent procedure is developed for numerical investigation of the ionization degree of an electron-hole plasma at different values of temperature/exciton Rydberg ratios. This procedure accounts for screening, k-space filling (exciton bleaching), and the formation of excitons. An abrupt jump in the value of the ionization degree that happens with an increase of the carrier density or temperature (Mott transition) is found in a certain density-temperature region. It has been found that the critical density of the Mott transition for indirect excitons may be much smaller than that for direct excitons. A suggestion has been made that some of the

Novel Approaches to Spectral Properties of Correlated Electron Materials: From Generalized Kohn-Sham Theory to Screened Exchange Dynamical Mean Field Theory

Science.gov (United States)

Delange, Pascal; Backes, Steffen; van Roekeghem, Ambroise; Pourovskii, Leonid; Jiang, Hong; Biermann, Silke

2018-04-01

The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern condensed matter theory. Here, we review, apply and discuss novel approaches to spectral properties of correlated electron materials, assessing current day predictive capabilities of electronic structure calculations. In particular, we focus on the recent Screened Exchange Dynamical Mean-Field Theory scheme and its relation to generalized Kohn-Sham Theory. These concepts are illustrated on the transition metal pnictide BaCo2As2 and elemental zinc and cadmium.

Electron-photon angular correlation measurements of He (1 1S0-2 1P1) excitation by electron impact at 80 eV

International Nuclear Information System (INIS)

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

1980-01-01

The electron-photon angular correlation function was measured between 80-eV electrons which excited the 2 1 P 1 state of helium and 58.4-nm photons from the decay of that state for electron scattering angles ranging from 5 0 to 100 0 . The data have been analyzed to yield values of the ratio lambda of the differential cross section for exciting the M/sub j/=0 sublevel to the total differential cross section and the magnitude vertical-barchivertical-bar of the phase difference between the M/sub j/=0 and M/sub j/=1 excitation amplitudes. The data agree with all previous measurements within one standard deviation, with the exception of the large-angle values of lambda obtained by Hollywood, Crowe, and Williams. Possible causes of these discrepancies are discussed. The values of lambda and vertical-barchivertical-bar obtained in this work agree quite well with those given by the distorted-wave calculations of Madison over the entire angular range

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}.

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

Analysis of correlation effects in autoionizing doubly excited states of barium using Coulomb Green's function

International Nuclear Information System (INIS)

Poirier, M.

1997-01-01

Though one would expect that large-angular momentum doubly excited states exhibit weak electronic correlations, it is shown in this paper that a first-order perturbation theory ignoring such correlations may completely fail in predicting correct autoionization probabilities: quadrupolar transitions are poorly described by lowest-order perturbation theory, except for very large angular momenta. Inclusion of second-order dipole-dipole term considerably improves the accuracy of the method. This effect is computed using Coulomb Green's function in its analytical form, probably applied here for the first time to autoionization processes. Examples are given in barium for 5d j 5g [k[ states (j=3/2, 5/2) and for 5d 5/2 nl [k[ states with l > 4. (orig.)

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.

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.

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)

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

Imaging of phase change materials below a capping layer using correlative infrared near-field microscopy and electron microscopy

Science.gov (United States)

Lewin, M.; Hauer, B.; Bornhöfft, M.; Jung, L.; Benke, J.; Michel, A.-K. U.; Mayer, J.; Wuttig, M.; Taubner, T.

2015-10-01

Phase Change Materials (PCM) show two stable states in the solid phase with significantly different optical and electronic properties. They can be switched reversibly between those two states and are promising candidates for future non-volatile memory applications. The development of phase change devices demands characterization tools, yielding information about the switching process at high spatial resolution. Scattering-type Scanning Near-field Optical Microscopy (s-SNOM) allows for spectroscopic analyses of the different optical properties of the PCMs on the nm-scale. By correlating the optical s-SNOM images with transmission electron microscopy images of the same sample, we unambiguously demonstrate the correlation of the infrared optical contrast with the structural state of the phase change material. The investigated sample consists of sandwiched amorphous and crystalline regions of Ag 4 In 3 Sb 67 Te 26 below a 100 nm thick ( ZnS ) 80 - ( SiO2 ) 20 capping layer. Our results demonstrate the sensitivity of s-SNOM to small dielectric near-field contrasts even below a comparably thick capping layer ( 100 nm ).

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

Science.gov (United States)

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

2011-04-15

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

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...

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

Surface-electronic-state effects in electron emission from the Be(0001) surface

International Nuclear Information System (INIS)

Archubi, C. D.; Gravielle, M. S.; Silkin, V. M.

2011-01-01

We study the electron emission produced by swift protons impinging grazingly on a Be(0001) surface. The process is described within a collisional formalism using the band-structure-based (BSB) approximation to represent the electron-surface interaction. The BSB model provides an accurate description of the electronic band structure of the solid and the surface-induced potential. Within this approach we derive both bulk and surface electronic states, with these latter characterized by a strong localization at the crystal surface. We found that such surface electronic states play an important role in double-differential energy- and angle-resolved electron emission probabilities, producing noticeable structures in the electron emission spectra.

Surface-electronic-state effects in electron emission from the Be(0001) surface

Energy Technology Data Exchange (ETDEWEB)

Archubi, C. D. [Instituto de Astronomia y Fisica del Espacio, casilla de correo 67, sucursal 28, C1428EGA, Buenos Aires (Argentina); Gravielle, M. S. [Instituto de Astronomia y Fisica del Espacio, casilla de correo 67, sucursal 28, C1428EGA, Buenos Aires (Argentina); Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires (Argentina); Silkin, V. M. [Donostia International Physics Center, E-20018 San Sebastian (Spain); Departamento de Fisica de Materiales, Facultad de Ciencias Quimicas, Universidad del Pais Vasco, Apartado 1072, E-20080 San Sebastian (Spain); IKERBASQUE, Basque Foundation for Science, E-48011 Bilbao (Spain)

2011-07-15

We study the electron emission produced by swift protons impinging grazingly on a Be(0001) surface. The process is described within a collisional formalism using the band-structure-based (BSB) approximation to represent the electron-surface interaction. The BSB model provides an accurate description of the electronic band structure of the solid and the surface-induced potential. Within this approach we derive both bulk and surface electronic states, with these latter characterized by a strong localization at the crystal surface. We found that such surface electronic states play an important role in double-differential energy- and angle-resolved electron emission probabilities, producing noticeable structures in the electron emission spectra.

Solid-state physics for electronics

CERN Document Server

Moliton, Andre

2009-01-01

Describing the fundamental physical properties of materials used in electronics, the thorough coverage of this book will facilitate an understanding of the technological processes used in the fabrication of electronic and photonic devices. The book opens with an introduction to the basic applied physics of simple electronic states and energy levels. Silicon and copper, the building blocks for many electronic devices, are used as examples. Next, more advanced theories are developed to better account for the electronic and optical behavior of ordered materials, such as diamond, and disordered ma

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).

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.

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

States of the electron in hydrocarbon liquids

International Nuclear Information System (INIS)

Mozumder, A.

2005-01-01

Some features of the stationary and dynamic states of the electron are critically examined. Outline of a quantum mechanical description of electron thermalization is attempted qualitatively. The effects of both the mean free path and the reaction inefficiency on electron-ion geminate escape probability are investigated by a recently developed Metropolis method. The trapped state is interpreted in terms of Anderson localization, yielding an approximate number of molecules interacting with the trapped electron

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

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

Defect induced electronic states and magnetism in ball-milled graphite.

Science.gov (United States)

Milev, Adriyan; Dissanayake, D M A S; Kannangara, G S K; Kumarasinghe, A R

2013-10-14

The electronic structure and magnetism of nanocrystalline graphite prepared by ball milling of graphite in an inert atmosphere have been investigated using valence band spectroscopy (VB), core level near-edge X-ray absorption fine structure (NEXAFS) spectroscopy and magnetic measurements as a function of the milling time. The NEXAFS spectroscopy of graphite milled for 30 hours shows simultaneous evolution of new states at ~284.0 eV and at ~290.5 eV superimposed upon the characteristic transitions at 285.4 eV and 291.6 eV, respectively. The modulation of the density of states is explained by evolution of discontinuities within the sheets and along the fracture lines in the milled graphite. The magnetic measurements in the temperature interval 2-300-2 K at constant magnetic field strength show a correlation between magnetic properties and evolution of the new electronic states. With the reduction of the crystallite sizes of the graphite fragments, the milled material progressively changes its magnetic properties from diamagnetic to paramagnetic with contributions from both Pauli and Curie paramagnetism due to the evolution of new states at ~284 and ~290.5 eV, respectively. These results indicate that the magnetic behaviour of ball-milled graphite can be manipulated by changing the milling conditions.

Nanoscale probing of bandgap states on oxide particles using electron energy-loss spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Liu, Qianlang [School for the Engineering of Matter, Transport and Energy, Arizona State University, 85287 AZ (United States); March, Katia [Laboratoire de Physique des Solides, Bâtiment 510, Université Paris-Sud, 91405 Orsay Cedex (France); Crozier, Peter A., E-mail: CROZIER@asu.edu [School for the Engineering of Matter, Transport and Energy, Arizona State University, 85287 AZ (United States)

2017-07-15

Surface and near-surface electronic states were probed with nanometer spatial resolution in MgO and TiO{sub 2} anatase nanoparticles using ultra-high energy resolution electron energy-loss spectroscopy (EELS) coupled to a scanning transmission electron microscope (STEM). This combination allows the surface electronic structure determined with spectroscopy to be correlated with nanoparticle size, morphology, facet etc. By acquiring the spectra in aloof beam mode, radiation damage to the surface can be significantly reduced while maintaining the nanometer spatial resolution. MgO and TiO{sub 2} showed very different bandgap features associated with the surface/sub-surface layer of the nanoparticles. Spectral simulations based on dielectric theory and density of states models showed that a plateau feature found in the pre-bandgap region in the spectra from (100) surfaces of 60 nm MgO nanocubes is consistent with a thin hydroxide surface layer. The spectroscopy shows that this hydroxide species gives rise to a broad filled surface state at 1.1 eV above the MgO valence band. At the surfaces of TiO{sub 2} nanoparticles, pronounced peaks were observed in the bandgap region, which could not be well fitted to defect states. In this case, the high refractive index and large particle size may make Cherenkov or guided light modes the likely causes of the peaks. - Highlights: • Bandgap states detected with aloof beam monochromated EELS on oxide nanoparticle surfaces. • Dielectric theory applied to simulate the spectra and interpret surface structure. • Density of states models also be employed to understand the surface electronic structure. • In MgO, one states associate with water species was found close to the valence band edge. • In anatase, two mid-gap states associated with point defects were found.

RPA ground state correlations in nuclei

International Nuclear Information System (INIS)

Lenske, H.

1990-01-01

Overcounting in the RPA theory of ground state correlations is shown to be avoided if exact rather than quasiboson commutators are used. Single particle occupation probabilities are formulated in a compact way by the RPA Green function. Calculations with large configuration spaces and realistic interactions are performed with 1p1h RPA and second RPA (SRPA) including 2p2h mixing in excited states. In 41 Ca valence hole states are found to be quenched by about 10% in RPA and up to 18% in SRPA. Contributions from low and high lying excitations and their relation to long and short range correlations in finite nuclei are investigated. (orig.)

Classical and quantum 'EPR'-spin correlations in the triplet state

International Nuclear Information System (INIS)

Barut, A.O.; Bozic, M.

1987-01-01

Quantum correlations and joint probabilities in the triplet state as well as the correlations of components of two correlated classical spin vectors, are evaluated. Correlations in the states with |S tot z |=1 are different from correlations in the state with S tot z =0 which may serve to distinguish different states of the triplet. As in the singlet case, we can reproduce quantum correlations by correlated classical spin vectors which also provide a precision of the notion of ''parallel spins''. Triplet state correlations could in principle be measured, for example, in the decay reaction J/ψ → e + e - for which there is a sufficiently large branching ratio. (author). 12 refs

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

Two dimensional electron systems for solid state quantum computation

Science.gov (United States)

Mondal, Sumit

Two dimensional electron systems based on GaAs/AlGaAs heterostructures are extremely useful in various scientific investigations of recent times including the search for quantum computational schemes. Although significant strides have been made over the past few years to realize solid state qubits on GaAs/AlGaAs 2DEGs, there are numerous factors limiting the progress. We attempt to identify factors that have material and design-specific origin and develop ways to overcome them. The thesis is divided in two broad segments. In the first segment we describe the realization of a new field-effect induced two dimensional electron system on GaAs/AlGaAs heterostructure where the novel device-design is expected to suppress the level of charge noise present in the device. Modulation-doped GaAs/AlGaAs heterostructures are utilized extensively in the study of quantum transport in nanostructures, but charge fluctuations associated with remote ionized dopants often produce deleterious effects. Electric field-induced carrier systems offer an attractive alternative if certain challenges can be overcome. We demonstrate a field-effect transistor in which the active channel is locally devoid of modulation-doping, but silicon dopant atoms are retained in the ohmic contact region to facilitate low-resistance contacts. A high quality two-dimensional electron gas is induced by a field-effect that is tunable over a density range of 6.5x10 10cm-2 to 2.6x1011cm-2 . Device design, fabrication, and low temperature (T=0.3K) characterization results are discussed. The demonstrated device-design overcomes several existing limitations in the fabrication of field-induced 2DEGs and might find utility in hosting nanostructures required for making spin qubits. The second broad segment describes our effort to correlate transport parameters measured at T=0.3K to the strength of the fractional quantum Hall state observed at nu=5/2 in the second Landau level of high-mobility GaAs/AlGaAs two dimensional

Electron impact excitation cross sections and rates from the ground state of atomic calcium

CERN Document Server

Samson, A M

2001-01-01

New R-matrix calculations are presented for electron excitation of atomic calcium. The target state expansion includes 22 states: 4s sup 2 sup 1 S; 4snl sup 1 sup , sup 3 L, where nl is 3d, 4p, 5s, 5p, 4d and 4f; 3d4p sup 1 sup , sup 3 P,D,F; and 4p sup 2 sup 3 P, sup 1 D, sup 1 S terms. The calculation is in LS coupling, and configuration interaction involving 3p subshell correlation is included. Electron impact excitation cross sections from the 4s sup 2 ground state to the next 10 states are tabulated for low energies, and thermally averaged effective collision strengths are tabulated over a range of electron temperatures from 1000 to 10,000 K. Comparisons are made with previous cross sections calculations for the 4s sup 2 -4s4p sup 3 P deg. transition; excellent agreement is found with experimentally derived rates for 4s sup 2 -4s4p sup 1 P deg

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

Resonant Ion Pair Formation in Electron Collisions with Ground State Molecular Ions

International Nuclear Information System (INIS)

Zong, W.; Dunn, G.H.; Djuric, N.; Greene, C.H.; Neau, A.; Zong, W.; Larsson, M.; Al-Khalili, A.; Neau, A.; Derkatch, A.M.; Vikor, L.; Shi, W.; Rosen, S.; Le Padellec, A.; Danared, H.; Ugglas, M. af

1999-01-01

Resonant ion pair formation from collisions of electrons with ground state diatomic molecular ions has been observed and absolute cross sections measured. The cross section for HD + is characterized by an abrupt threshold at 1.9thinspthinspeV and 14 resolved peaks in the range of energies 0≤E≤14 eV . The dominant mechanism responsible for the structures appears to be resonant capture and stabilization, modified by two-channel quantum interference. Data on HF + show structure correlated with photoionization of HF and with dissociative recombination of electrons with this ion. copyright 1999 The American Physical Society

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.

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.

Introduction to solid state electronics

CERN Document Server

Wang, FFY

1989-01-01

This textbook is specifically tailored for undergraduate engineering courses offered in the junior year, providing a thorough understanding of solid state electronics without relying on the prerequisites of quantum mechanics. In contrast to most solid state electronics texts currently available, with their generalized treatments of the same topics, this is the first text to focus exclusively and in meaningful detail on introductory material. The original text has already been in use for 10 years. In this new edition, additional problems have been added at the end of most chapters. These proble

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.

Irreducible multiqutrit correlations in Greenberger-Horne-Zeilinger-type states

Energy Technology Data Exchange (ETDEWEB)

Zhang, Fu-Lin [Physics Department, School of Science, Tianjin University, Tianjin 300072 (China); Chen, Jing-Ling [Theoretical Physics Division, Chern Institute of Mathematics, Nankai University, Tianjin, 300071 (China); Centre for Quantum Technologies, National University of Singapore, 3 Science Drive 2, Singapore 117543 (Singapore)

2011-12-15

Following the idea of the continuity approach by D. L. Zhou [Phys. Rev. Lett. 101, 180505 (2008)], we obtain the degrees of irreducible multiparty correlations in two families of n-qutrit Greenberger-Horne-Zeilinger-type states. For the pure states in one of the families, the irreducible 2-party, n-party, and (n-m)-party (0correlations are nonzero, which is different from the n-qubit case. We also derive the correlation distributions in the n-qutrit maximal slice state, which can be uniquely determined by its (n-1)-qutrit-reduced density matrices among pure states. It is proved that there is no irreducible n-qutrit correlation in the maximal slice state. This enlightens us to give a discussion about how to characterize the pure states with irreducible n-party correlation in arbitrarily high-dimensional systems by the way of the continuity approach.

Irreducible multiqutrit correlations in Greenberger-Horne-Zeilinger-type states

International Nuclear Information System (INIS)

Zhang, Fu-Lin; Chen, Jing-Ling

2011-01-01

Following the idea of the continuity approach by D. L. Zhou [Phys. Rev. Lett. 101, 180505 (2008)], we obtain the degrees of irreducible multiparty correlations in two families of n-qutrit Greenberger-Horne-Zeilinger-type states. For the pure states in one of the families, the irreducible 2-party, n-party, and (n-m)-party (0< m< n-2) correlations are nonzero, which is different from the n-qubit case. We also derive the correlation distributions in the n-qutrit maximal slice state, which can be uniquely determined by its (n-1)-qutrit-reduced density matrices among pure states. It is proved that there is no irreducible n-qutrit correlation in the maximal slice state. This enlightens us to give a discussion about how to characterize the pure states with irreducible n-party correlation in arbitrarily high-dimensional systems by the way of the continuity approach.

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

International Nuclear Information System (INIS)

Zvyagin, A.A.

2004-01-01

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

Two-electron states of a group-V donor in silicon from atomistic full configuration interactions

Science.gov (United States)

Tankasala, Archana; Salfi, Joseph; Bocquel, Juanita; Voisin, Benoit; Usman, Muhammad; Klimeck, Gerhard; Simmons, Michelle Y.; Hollenberg, Lloyd C. L.; Rogge, Sven; Rahman, Rajib

2018-05-01

Two-electron states bound to donors in silicon are important for both two-qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multielectron exchange and correlation effects taking into account the full band structure of silicon and the atomic-scale granularity of a nanoscale device. Excited s -like states of A1 symmetry are found to strongly influence the charging energy of a negative donor center. We apply the technique on subsurface dopants subjected to gate electric fields and show that bound triplet states appear in the spectrum as a result of decreased charging energy. The exchange energy, obtained for the two-electron states in various confinement regimes, may enable engineering electrical control of spins in donor-dot hybrid qubits.

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)

Nanoscale probing of bandgap states on oxide particles using electron energy-loss spectroscopy.

Science.gov (United States)

Liu, Qianlang; March, Katia; Crozier, Peter A

2017-07-01

Surface and near-surface electronic states were probed with nanometer spatial resolution in MgO and TiO 2 anatase nanoparticles using ultra-high energy resolution electron energy-loss spectroscopy (EELS) coupled to a scanning transmission electron microscope (STEM). This combination allows the surface electronic structure determined with spectroscopy to be correlated with nanoparticle size, morphology, facet etc. By acquiring the spectra in aloof beam mode, radiation damage to the surface can be significantly reduced while maintaining the nanometer spatial resolution. MgO and TiO 2 showed very different bandgap features associated with the surface/sub-surface layer of the nanoparticles. Spectral simulations based on dielectric theory and density of states models showed that a plateau feature found in the pre-bandgap region in the spectra from (100) surfaces of 60nm MgO nanocubes is consistent with a thin hydroxide surface layer. The spectroscopy shows that this hydroxide species gives rise to a broad filled surface state at 1.1eV above the MgO valence band. At the surfaces of TiO 2 nanoparticles, pronounced peaks were observed in the bandgap region, which could not be well fitted to defect states. In this case, the high refractive index and large particle size may make Cherenkov or guided light modes the likely causes of the peaks. Copyright © 2016 Elsevier B.V. All rights reserved.

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

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

International Nuclear Information System (INIS)

Amovilli, C; March, N H

2012-01-01

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

Electronically excited negative ion resonant states in chloroethylenes

Energy Technology Data Exchange (ETDEWEB)

Khvostenko, O.G., E-mail: khv@mail.ru; Lukin, V.G.; Tuimedov, G.M.; Khatymova, L.Z.; Kinzyabulatov, R.R.; Tseplin, E.E.

2015-02-15

Highlights: • Several novel dissociative negative ion channels were revealed in chloroethylenes. • The electronically excited resonant states were recorded in all chloroethylenes under study. • The states were assigned to the inter-shell types, but not to the core-excited Feshbach one. - Abstract: The negative ion mass spectra of the resonant electron capture by molecules of 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans, trichloroethylene and tetrachloroethylene have been recorded in the 0–12 eV range of the captured electron energy using static magnetic sector mass spectrometer modified for operation in the resonant electron capture regime. As a result, several novel low-intensive dissociation channels were revealed in the compounds under study. Additionally, the negative ion resonant states were recorded at approximately 3–12 eV, mostly for the first time. These resonant states were assigned to the electronically excited resonances of the inter-shell type by comparing their energies with those of the parent neutral molecules triplet and singlet electronically excited states known from the energy-loss spectra obtained by previous studies.

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.

Low-Lying Electronic States of AlZn Calculated by MRCI+Q Method

Science.gov (United States)

Zhang, Shudong; Wang, Mingxu; Wang, Zifan; Hu, Kun; Dong, Jingping

2017-07-01

Some low-lying electronic states of AlZn have been studied by the ab initio calculation method of multireference configuration interaction (MRCI). The complete potential energy curves (PECs) of the three lowest doublet states (X2Π, A2Σ+, and B2Π) and the two lowest quartet states (a4Σ- and b4Π) are computed in the range of R = 0.1-0.9 nm and these states are correlated to three dissociation limits, X2Π and A2Σ+ to Zn(4s2,1S) + Al(3s23p1,2P), a4Σ- and b4Π to Zn(4s2,1S) + Al(3s13p2,4P), and B2Π to Zn(4s14p1,3P) + Al(3s23p1,2P). The calculated PECs indicate that the A2Σ+ state has a very shallow potential well and the other states show significant binding-state characteristics. The equilibrium internuclear distances Re, dissociation energies De, and term energies Te for the electronic excited states were obtained. All the possible vibrational levels, rotational constants, and spectral constants for the four bound states were computed by solving the radial Schrödinger equation of nuclear motion with the Level8.0 program provided by Le Roy.

Quantum SDW liquid state originating from 2D electronic topological transition as a source for anomalies in the high-Tc cuprates

International Nuclear Information System (INIS)

Onufrieva, F.; Pfeuty, P.

1999-01-01

A new microscopic scenario for high T c cuprates based on the existence of an electronic topological transition (ETT) in a strongly correlated 2D electron system has been developed recently. We first briefly sketch the principal results concerning the behaviour of a 2D fermion system on a square lattice close to an ETT and the main consequences for a strongly correlated system: d-wave superconductivity and SDW (CDW) quantum liquid state above T SC . We then illustrate how this theory can explain several crucial experimental facts (observed by NMR, angle resolved photoemission spectroscopy (ARPES), tunneling spectroscopy, inelastic neutron scattering) which reveal anomalous behavior in the SC state and in the metallic state above T s c. (orig.)

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)

Mapping Catalytically Relevant Edge Electronic States of MoS2

Science.gov (United States)

2018-01-01

Molybdenum disulfide (MoS2) is a semiconducting transition metal dichalcogenide that is known to be a catalyst for both the hydrogen evolution reaction (HER) as well as for hydro-desulfurization (HDS) of sulfur-rich hydrocarbon fuels. Specifically, the edges of MoS2 nanostructures are known to be far more catalytically active as compared to unmodified basal planes. However, in the absence of the precise details of the geometric and electronic structure of the active catalytic sites, a rational means of modulating edge reactivity remain to be developed. Here we demonstrate using first-principles calculations, X-ray absorption spectroscopy, as well as scanning transmission X-ray microscopy (STXM) imaging that edge corrugations yield distinctive spectroscopic signatures corresponding to increased localization of hybrid Mo 4d states. Independent spectroscopic signatures of such edge states are identified at both the S L2,3 and S K-edges with distinctive spatial localization of such states observed in S L2,3-edge STXM imaging. The presence of such low-energy hybrid states at the edge of the conduction band is seen to correlate with substantially enhanced electrocatalytic activity in terms of a lower Tafel slope and higher exchange current density. These results elucidate the nature of the edge electronic structure and provide a clear framework for its rational manipulation to enhance catalytic activity. PMID:29721532

Electron correlation effects in the half-metallic NiMnSb within a cluster-perturbation approach with ab-initio parameters

Directory of Open Access Journals (Sweden)

H. Allmaier

2008-06-01

Full Text Available  Using a combination of electronic-structure and many-body calculations, we investigate correlations effects in the halfmetallic ferromagnet NiMnSb. A realistic many-body Hamiltonian, containing only Mn-d orbitals shows the importance of non-quasiparticle states just above the Fermi level. Our results suggest that for a better description of low energy states around Fermi level, Ni-d orbitals should be explicitly included.

Guide to state-of-the-art electron devices

CERN Document Server

2013-01-01

Concise, high quality and comparative overview of state-of-the-art electron device development, manufacturing technologies and applications Guide to State-of-the-Art Electron Devices marks the 60th anniversary of the IEEE Electron Devices Committee and the 35th anniversary of the IEEE Electron Devices Society, as such it defines the state-of-the-art of electron devices, as well as future directions across the entire field. Spans full range of electron device types such as photovoltaic devices, semiconductor manufacturing and VLSI technology and circuits, covered by IEEE Electron and Devices Society Contributed by internationally respected members of the electron devices community A timely desk reference with fully-integrated colour and a unique lay-out with sidebars to highlight the key terms Discusses the historical developments and speculates on future trends to give a more rounded picture of the topics covered A valuable resource R&D managers; engineers in the semiconductor industry; applied scientists...

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

International Nuclear Information System (INIS)

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

1978-01-01

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

Extended random-phase approximation with three-body ground-state correlations

International Nuclear Information System (INIS)

Tohyama, M.; Schuck, P.

2008-01-01

An extended random-phase approximation (ERPA) which contains the effects of ground-state correlations up to a three-body level is applied to an extended Lipkin model which contains an additional particle-scattering term. Three-body correlations in the ground state are necessary to preserve the hermiticity of the Hamiltonian matrix of ERPA. Two approximate forms of ERPA which neglect the three-body correlations are also applied to investigate the importance of three-body correlations. It is found that the ground-state energy is little affected by the inclusion of the three-body correlations. On the contrary, three-body correlations for the excited states can become quite important. (orig.)

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.

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

International Nuclear Information System (INIS)

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

2004-01-01

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

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

International Nuclear Information System (INIS)

Szuszkiewicz, M.

1977-01-01

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

Electronic states of carbon alloy catalysts and nitrogen substituent effects on catalytic activity

Science.gov (United States)

Hata, Tomoyuki; Ushiyama, Hiroshi; Yamashita, Koichi

2013-03-01

In recent years, Carbon Alloy Catalysts (CACs) are attracting attention as a candidate for non-platinum-based cathode catalysts in fuel cells. Oxygen reduction reactions at the cathode are divided into two elementary processes, electron transfer and oxygen adsorption. The electron transfer reaction is the rate-determining, and by comparison of energy levels, catalytic activity can be evaluated quantitatively. On the other hand, to begin with, adsorption mechanism is obscure. The purpose of this study is to understand the effect of nitrogen substitution and oxygen adsorption mechanism, by first-principle electronic structure calculations for nitrogen substituted models. To reproduce the elementary processes of oxygen adsorption, we assumed that the initial structures are formed based on the Pauling model, a CACs model and nitrogen substituted CACs models in which various points are replaced with nitrogen. When we try to focus only on the DOS peaks of oxygen, in some substituted model that has high adsorption activity, a characteristic partial occupancy state was found. We conclude that this state will affect the adsorption activity, and discuss on why partially occupied states appear with simplification by using an orbital correlation diagram.

D-state Rydberg electrons interacting with ultracold atoms

Energy Technology Data Exchange (ETDEWEB)

Krupp, Alexander Thorsten

2014-10-02

This thesis was established in the field of ultracold atoms where the interaction of highly excited D-state electrons with rubidium atoms was examined. This work is divided into two main parts: In the first part we study D-state Rydberg molecules resulting from the binding of a D-state Rydberg electron to a ground state rubidium atom. We show that we can address specific rovibrational molecular states by changing our laser detuning and thus create perfectly aligned axial or antialigned toroidal molecules, in good agreement with our theoretical calculations. Furthermore the influence of the electric field on the Rydberg molecules was investigated, creating novel states which show a different angular dependence and alignment. In the second part of this thesis we excite single D-state Rydberg electrons in a Bose-Einstein condensate. We study the lifetime of these Rydberg electrons, the change of the shape of our condensate and the atom losses in the condensate due to this process. Moreover, we observe quadrupolar shape oscillations of the whole condensate created by the consecutive excitation of Rydberg atoms and compare all results to previous S-state measurements. In the outlook we propose a wide range of further experiments including the proposal of imaging a single electron wavefunction by the imprint of its orbit into the Bose-Einstein condensate.

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.

The Effects of Surface Reconstruction and Electron-Positron Correlation on the Annihilation Characteristics of Positrons Trapped at Semiconductor Surfaces

International Nuclear Information System (INIS)

Fazleev, N. G.; Jung, E.; Weiss, A. H.

2009-01-01

Experimental positron annihilation induced Auger electron spectroscopy (PAES) data from Ge(100) and Ge(111) surfaces display several strong Auger peaks corresponding to M 4,5 N 1 N 2,3 , M 2,3 M 4,5 M 4,5 , M 2,3 M 4,5 V, and M 1 M 4,5 M 4,5 Auger transitions. The integrated peak intensities of Auger transitions have been used to obtain experimental annihilation probabilities for the Ge 3d and 3p core electrons. The experimental data were analyzed by performing theoretical studies of the effects of surface reconstructions and electron-positron correlations on image potential induced surface states and annihilation characteristics of positrons trapped at the reconstructed Ge(100) and Ge(111) surfaces. Calculations of positron surface states and annihilation characteristics have been performed for Ge(100) surface with (2x1), (2x2), and (4x2) reconstructions, and for Ge(111) surface with c(2x8) reconstruction. Estimates of the positron binding energy and annihilation characteristics reveal their sensitivity to the specific atomic structure of the topmost layers of the semiconductor and to the approximations used to describe electron-positron correlations. The results of these theoretical studies are compared with the ones obtained for the reconstructed Si(100)-(2x1) and Si(111)-(7x7) surfaces.

Excited state electron affinity calculations for aluminum

Science.gov (United States)

Hussein, Adnan Yousif

2017-08-01

Excited states of negative aluminum ion are reviewed, and calculations of electron affinities of the states (3s^23p^2)^1D and (3s3p^3){^5}{S}° relative to the (3s^23p)^2P° and (3s3p^2)^4P respectively of the neutral aluminum atom are reported in the framework of nonrelativistic configuration interaction (CI) method. A priori selected CI (SCI) with truncation energy error (Bunge in J Chem Phys 125:014107, 2006) and CI by parts (Bunge and Carbó-Dorca in J Chem Phys 125:014108, 2006) are used to approximate the valence nonrelativistic energy. Systematic studies of convergence of electron affinity with respect to the CI excitation level are reported. The calculated value of the electron affinity for ^1D state is 78.675(3) meV. Detailed Calculations on the ^5S°c state reveals that is 1216.8166(3) meV below the ^4P state.

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

Excited electronic states of MnO{sub 4}{sup −}: Challenges for wavefunction and density functional response theories

Energy Technology Data Exchange (ETDEWEB)

Almeida, Nuno M.S.; McKinlay, Russell G.; Paterson, Martin J., E-mail: m.j.paterson@hw.ac.uk

2015-01-13

Highlights: • Linear response coupled cluster hierarchy CCS, CC2, CCSD, CC3 applied to lowest excited states of MnO{sub 4}{sup −}. • Unphysical results obtained for approximate CCn methods. • Failure traced to very large singles amplitudes. • HF and RASSCF calculations on ground state show strong correlations give very poor HF single particle picture. • TD-CAM-B3LYP describes LMCT states with reasonable accuracy. - Abstract: The lowest excited electronic states of the permanganate ion MnO{sub 4}{sup −} are calculated using a hierarchy of coupled cluster response approaches, as well as time-dependent density functional theory. It is shown that while full linear response coupled cluster with singles and doubles (or higher) performs well, that permanganate represents a stern test for approximate coupled cluster response models, and that problems can be traced to very large orbital relaxation effects. TD-DFT is reasonably robust although errors around 0.6 eV are still observed. In order to further investigate the strong correlations prevalent in the electronic ground state large-scale RASSCF calculations were also performed. Again very large orbital relaxation in the correlated wavefunction is observed. Although the system can qualitatively be described by a single configuration, multi-reference diagnostic values show that care must be taken in this and similar metal complexes.

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

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

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

Quantum correlations and distinguishability of quantum states

Energy Technology Data Exchange (ETDEWEB)

Spehner, Dominique [Université Grenoble Alpes and CNRS, Institut Fourier, F-38000 Grenoble, France and Laboratoire de Physique et Modélisation des Milieux Condensés, F-38000 Grenoble (France)

2014-07-15

A survey of various concepts in quantum information is given, with a main emphasis on the distinguishability of quantum states and quantum correlations. Covered topics include generalized and least square measurements, state discrimination, quantum relative entropies, the Bures distance on the set of quantum states, the quantum Fisher information, the quantum Chernoff bound, bipartite entanglement, the quantum discord, and geometrical measures of quantum correlations. The article is intended both for physicists interested not only by collections of results but also by the mathematical methods justifying them, and for mathematicians looking for an up-to-date introductory course on these subjects, which are mainly developed in the physics literature.

Quantum correlations and distinguishability of quantum states

International Nuclear Information System (INIS)

Spehner, Dominique

2014-01-01

A survey of various concepts in quantum information is given, with a main emphasis on the distinguishability of quantum states and quantum correlations. Covered topics include generalized and least square measurements, state discrimination, quantum relative entropies, the Bures distance on the set of quantum states, the quantum Fisher information, the quantum Chernoff bound, bipartite entanglement, the quantum discord, and geometrical measures of quantum correlations. The article is intended both for physicists interested not only by collections of results but also by the mathematical methods justifying them, and for mathematicians looking for an up-to-date introductory course on these subjects, which are mainly developed in the physics literature

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states.

Science.gov (United States)

Miranda, R P; Fisher, A J; Stella, L; Horsfield, A P

2011-06-28

The solution of the time-dependent Schrödinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest.

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.)

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.

Correlation among Singlet-Oxygen Quenching, Free-Radical Scavenging, and Excited-State Intramolecular-Proton-Transfer Activities in Hydroxyflavones, Anthocyanidins, and 1-Hydroxyanthraquinones.

Science.gov (United States)

Nagaoka, Shin-Ichi; Bandoh, Yuki; Nagashima, Umpei; Ohara, Keishi

2017-10-26

Singlet-oxygen ( 1 O 2 ) quenching, free-radical scavenging, and excited-state intramolecular proton-transfer (ESIPT) activities of hydroxyflavones, anthocyanidins, and 1-hydroxyanthraquinones were studied by means of laser, stopped-flow, and steady-state spectroscopies. In hydroxyflavones and anthocyanidins, the 1 O 2 quenching activity positively correlates to the free-radical scavenging activity. The reason for this correlation can be understood by considering that an early step of each reaction involves electron transfer from the unfused phenyl ring (B-ring), which is singly bonded to the bicyclic chromen or chromenylium moiety (A- and C-rings). Substitution of an electron-donating OH group at B-ring enhances the electron transfer leading to activation of the 1 O 2 quenching and free-radical scavenging. In 3-hydroxyflavones, the OH substitution at B-ring reduces the activity of ESIPT within C-ring, which can be explained in terms of the nodal-plane model. As a result, the 1 O 2 quenching and free-radical scavenging activities negatively correlate to the ESIPT activity. A catechol structure at B-ring is another factor that enhances the free-radical scavenging in hydroxyflavones. In contrast to these hydroxyflavones, 1-hydroxyanthraquinones having an electron-donating OH substituent adjacent to the O-H---O═C moiety susceptible to ESIPT do not show a simple correlation between their 1 O 2 quenching and ESIPT activities, because the OH substitution modulates these reactions.

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.)

The impact of global signal regression on resting state correlations: are anti-correlated networks introduced?

Science.gov (United States)

Murphy, Kevin; Birn, Rasmus M; Handwerker, Daniel A; Jones, Tyler B; Bandettini, Peter A

2009-02-01

Low-frequency fluctuations in fMRI signal have been used to map several consistent resting state networks in the brain. Using the posterior cingulate cortex as a seed region, functional connectivity analyses have found not only positive correlations in the default mode network but negative correlations in another resting state network related to attentional processes. The interpretation is that the human brain is intrinsically organized into dynamic, anti-correlated functional networks. Global variations of the BOLD signal are often considered nuisance effects and are commonly removed using a general linear model (GLM) technique. This global signal regression method has been shown to introduce negative activation measures in standard fMRI analyses. The topic of this paper is whether such a correction technique could be the cause of anti-correlated resting state networks in functional connectivity analyses. Here we show that, after global signal regression, correlation values to a seed voxel must sum to a negative value. Simulations also show that small phase differences between regions can lead to spurious negative correlation values. A combination breath holding and visual task demonstrates that the relative phase of global and local signals can affect connectivity measures and that, experimentally, global signal regression leads to bell-shaped correlation value distributions, centred on zero. Finally, analyses of negatively correlated networks in resting state data show that global signal regression is most likely the cause of anti-correlations. These results call into question the interpretation of negatively correlated regions in the brain when using global signal regression as an initial processing step.

Locking classical correlations in quantum States.

Science.gov (United States)

DiVincenzo, David P; Horodecki, Michał; Leung, Debbie W; Smolin, John A; Terhal, Barbara M

2004-02-13

We show that there exist bipartite quantum states which contain a large locked classical correlation that is unlocked by a disproportionately small amount of classical communication. In particular, there are (2n+1)-qubit states for which a one-bit message doubles the optimal classical mutual information between measurement results on the subsystems, from n/2 bits to n bits. This phenomenon is impossible classically. However, states exhibiting this behavior need not be entangled. We study the range of states exhibiting this phenomenon and bound its magnitude.

Correlated electron capture and inner-shell excitation measurements in ion-atom collisions

International Nuclear Information System (INIS)

Tanis, J.A.; Bernstein, E.M.; Clark, M.W.

1985-01-01

In an ion-atom collision projectile excitation and charge transfer (electron capture) may occur together in a single encounter. If the excitation and capture are correlated, then the process is called resonant transfer and excitation (RTE); if they are uncorrelated, then the process is termed nonresonant transfer and excitation (NTE). Experimental work to date has shown the existence of RTE and provided strong evidence for NTE. Results presented here provide information on the relative magnitudes of RTE and NTE, the charge state dependence of RTE, the effect of the target momentum distribution on RTE, the magnitude of L-shell RTE compared to K-shell RTE, and the target Z dependences of RTE and NTE. 15 refs., 5 figs

Solid-state electronic devices an introduction

CERN Document Server

Papadopoulos, Christo

2014-01-01

A modern and concise treatment of the solid state electronic devices that are fundamental to electronic systems and information technology is provided in this book. The main devices that comprise semiconductor integrated circuits are covered in a clear manner accessible to the wide range of scientific and engineering disciplines that are impacted by this technology. Catering to a wider audience is becoming increasingly important as the field of electronic materials and devices becomes more interdisciplinary, with applications in biology, chemistry and electro-mechanical devices (to name a few) becoming more prevalent. Updated and state-of-the-art advancements are included along with emerging trends in electronic devices and their applications. In addition, an appendix containing the relevant physical background will be included to assist readers from different disciplines and provide a review for those more familiar with the area. Readers of this book can expect to derive a solid foundation for understanding ...

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

Electron-correlation study of Y III-Tc VII ions using a relativistic coupled-cluster theory

Science.gov (United States)

Das, Arghya; Bhowmik, Anal; Nath Dutta, Narendra; Majumder, Sonjoy

2018-01-01

Spectroscopic properties, useful for plasma diagnostics and astrophysics, of a few rubidium-like ions are studied here. We choose one of the simplest, but correlationally challenging series where d- and f-orbitals are present in the core and/or valence shells with 4d {}2{D}3/2 as the ground state. We study different correlation characteristics of this series and make precise calculations of electronic structure and rates of electromagnetic transitions. Our calculated lifetimes and transition rates are compared with other available experimental and theoretical values. Radiative rates of vacuum ultraviolet electromagnetic transitions of the long lived Tc6+ ion, useful in several areas of physics and chemistry, are estimated. To the best of our knowledge, there is no literature for most of these transitions.

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. II. 1D spectra for a dimer

Science.gov (United States)

Tiwari, Vivek; Jonas, David M.

2018-02-01

Vibrational-electronic resonance in photosynthetic pigment-protein complexes invalidates Förster's adiabatic framework for interpreting spectra and energy transfer, thus complicating determination of how the surrounding protein affects pigment properties. This paper considers the combined effects of vibrational-electronic resonance and inhomogeneous variations in the electronic excitation energies of pigments at different sites on absorption, emission, circular dichroism, and hole-burning spectra for a non-degenerate homodimer. The non-degenerate homodimer has identical pigments in different sites that generate differences in electronic energies, with parameters loosely based on bacteriochlorophyll a pigments in the Fenna-Matthews-Olson antenna protein. To explain the intensity borrowing, the excited state vibrational-electronic eigenvectors are discussed in terms of the vibrational basis localized on the individual pigments, as well as the correlated/anti-correlated vibrational basis delocalized over both pigments. Compared to those in the isolated pigment, vibrational satellites for the correlated vibration have the same frequency and precisely a factor of 2 intensity reduction through vibrational delocalization in both absorption and emission. Vibrational satellites for anti-correlated vibrations have their relaxed emission intensity reduced by over a factor 2 through vibrational and excitonic delocalization. In absorption, anti-correlated vibrational satellites borrow excitonic intensity but can be broadened away by the combination of vibronic resonance and site inhomogeneity; in parallel, their vibronically resonant excitonic partners are also broadened away. These considerations are consistent with photosynthetic antenna hole-burning spectra, where sharp vibrational and excitonic satellites are absent. Vibrational-excitonic resonance barely alters the inhomogeneously broadened linear absorption, emission, and circular dichroism spectra from those for a

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.

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.)

1,3Do and 1,3Pe states of two electron atoms under Debye plasma screening

International Nuclear Information System (INIS)

Saha, Jayanta K.; Bhattacharyya, S.; Mukherjee, T.K.; Mukherjee, P.K.

2010-01-01

Extensive non-relativistic variational calculations for estimating the energy values of 2pnd( 1,3 D o ) states [n=3-6] of two electron atoms (He, Li + ,Be 2+ ) and 2pnp( 1 P e )[n=3-8] and 2pnp( 3 P e ) states [n=2-7] of Be 2+ under weakly coupled plasma screening have been performed using explicitly correlated Hylleraas type basis. The modified energy eigenvalues of 1,3 P e states arising from two p electrons of Be 2+ ion and 1,3 D o states due to 2pnd configuration of Li + and Be 2+ ion in the Debye plasma environment are being reported for the first time. The effect of plasma has been incorporated through the Debye screening model. The system tends towards gradual instability and the number of bound states reduces with increasing plasma coupling strength. The wavelengths for 2pn ' p( 1 P e )[n ' =3-8]→2pnd( 1 D o )[n=3-6] and 2pn ' p( 3 P e )[n ' =2-8]→2pnd( 3 D o )[n=3-6] transitions in plasma embedded two electron atoms have also been reported.

Effects of Structural Correlations on Electronic Properties

International Nuclear Information System (INIS)

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

1984-01-01

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

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

Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As2 molecule

International Nuclear Information System (INIS)

Wang Jie-Min; Liu Qiang

2013-01-01

The potential energy curves (PECs) of four electronic states (X 1 Σ g + , e 3 Δ u , a 3 Σ u − , and d 3 Π g ) of an As 2 molecule are investigated employing the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent aug-cc-pV5Z basis set. The effect on PECs by the relativistic correction is taken into account. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian approximation. The correction is made at the level of a cc-pV5Z basis set. The PECs of the electronic states involved are extrapolated to the complete basis set limit. With the PECs, the spectroscopic parameters (T e , R e , ω e , ω e x e , ω e y e , α e , β e , γ e , and B e ) of these electronic states are determined and compared in detail with those reported in the literature. Excellent agreement is found between the present results and the experimental data. The first 40 vibrational states are studied for each electronic state when the rotational quantum number J equals zero. In addition, the vibrational levels, inertial rotation and centrifugal distortion constants of d 3 Π g electronic state are reported which are in excellent agreement with the available measurements. Comparison with the experimental data shows that the present results are both reliable and accurate. (atomic and molecular physics)

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)

Transport anisotropy and electron correlations in the layered molecular compounds Z [Pd(dmit)2] 2 (Z =Me4N ,Et2Me2As ,EtMe3P ) with different interlayer coupling

Science.gov (United States)

Shimizu, Yasuhiro; Kato, Reizo

2018-03-01

In-plane resistivity ρ∥ and out-of-plane resistivity ρ⊥ were investigated across the pressure-induced Mott transition in molecular Mott insulators Z [Pd(dmit)2] 2 (Z =Et2Me2As , Me4N , and EtMe3P ) having a triangular lattice. All three compounds exhibit superconducting transition with Tc=5.5 -7.0 K in the metallic phase near the Mott insulating phase. For the β'-Et2Me2As salt, the anisotropy ρ⊥/ρ∥ exceeds 103 at low temperatures, indicating a highly two-dimensional electronic state with incoherent interlayer hopping. The β -Me4N salt has a smaller ρ⊥/ρ∥ exhibiting a weak interlayer coupling. The resistivity is dominated by electron-electron scattering in the metallic state for these two compounds, as expected in a correlated Fermi liquid. On the other hand, the EtMe3P salt with a valence bond order state becomes a nearly three-dimensional metal across the Mott transition, in which the electron correlation is strongly suppressed. Instead, the electron-phonon scattering plays a significant role in the resistivity. The different interlayer coherence is quantitatively explained by the calculated interlayer transfer integrals between Pd (dmit) 2 molecules. These results suggest that the dimensionality governs the nature of electron correlations in the Fermi liquid state.

Electronic States in Thorium under Pressure

DEFF Research Database (Denmark)

Skriver, Hans Lomholt; Jan, J. P.

1980-01-01

We have used the local-density formalism and the atomic-sphere approximation to calculate self-consistently the electronic properties of thorium at pressures up to 400 kbar. The derived equation of state agrees very well with static pressure experiments and shock data. Below the Fermi level (EF......) the electronic band structure is formed by 7s and 6d states while the bottom of a relatively broad 5f band is positioned 0.07 Ry above EF. The calculated extremal areas of the Fermi surface and their calculated pressure dependence agree with earlier calculations and with de Haas-van Alphen measurements...

Single-stage plasma-based correlated energy spread compensation for ultrahigh 6D brightness electron beams

Science.gov (United States)

Manahan, G. G.; Habib, A. F.; Scherkl, P.; Delinikolas, P.; Beaton, A.; Knetsch, A.; Karger, O.; Wittig, G.; Heinemann, T.; Sheng, Z. M.; Cary, J. R.; Bruhwiler, D. L.; Rosenzweig, J. B.; Hidding, B.

2017-06-01

Plasma photocathode wakefield acceleration combines energy gains of tens of GeV m-1 with generation of ultralow emittance electron bunches, and opens a path towards 5D-brightness orders of magnitude larger than state-of-the-art. This holds great promise for compact accelerator building blocks and advanced light sources. However, an intrinsic by-product of the enormous electric field gradients inherent to plasma accelerators is substantial correlated energy spread--an obstacle for key applications such as free-electron-lasers. Here we show that by releasing an additional tailored escort electron beam at a later phase of the acceleration, when the witness bunch is relativistically stable, the plasma wave can be locally overloaded without compromising the witness bunch normalized emittance. This reverses the effective accelerating gradient, and counter-rotates the accumulated negative longitudinal phase space chirp of the witness bunch. Thereby, the energy spread is reduced by an order of magnitude, thus enabling the production of ultrahigh 6D-brightness beams.

Relativistic quantum correlations in bipartite fermionic states

Indian Academy of Sciences (India)

The influences of relative motion, the size of the wave packet and the average momentum of the particles on different types of correlations present in bipartite quantum states are investigated. In particular, the dynamics of the quantum mutual information, the classical correlation and the quantum discord on the ...

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

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)

Probing the electronic structures of low oxidation-state uranium fluoride molecules UFx- (x = 2-4)

Energy Technology Data Exchange (ETDEWEB)

Li, Wei-Li [Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA; Hu, Han-Shi [Department of Chemistry & Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China; William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, USA; Jian, Tian [Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA; Lopez, Gary V. [Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA; Su, Jing [Department of Chemistry & Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China; Li, Jun [Department of Chemistry & Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China; William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, USA; Wang, Lai-Sheng [Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA

2013-12-28

We report the experimental observation of gaseous UFx- (x = 2-4) anions, which are investigated using photoelectron spectroscopy and relativistic quantum chemistry. Vibrationally resolved photoelectron spectra are obtained for all three species and the electron affinities of UFx (x = 2-4) are measured to be 1.16(3), 1.09(3), and 1.58(3) eV, respectively. Significant multi-electron transitions are observed in the photoelectron spectra of U(5f37s2)F2-, as a result of strong electron correlation effects of the two 7s electrons. The U-F symmetric stretching vibrational modes are resolved for the ground states of all UFx (x = 2-4) neutrals. Theoretical calculations are performed to qualitatively understand the photoelectron spectra. The entire UFx- and UFx (x = 1-6) series are considered theoretically to examine the trends of U-F bonding and the electron affinities as a function of fluorine coordination. The increased U-F bond lengths and decreased bond orders from UF2- to UF4- indicate that the U-F bonding becomes weaker as the oxidation state of U increases from I to III.

Strongly Correlated Electron Systems: An Operatorial Perspective

Science.gov (United States)

Di Ciolo, Andrea; Avella, Adolfo

2018-05-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2013-07-01

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

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. I. Theory for a dimer

Science.gov (United States)

Tiwari, Vivek; Peters, William K.; Jonas, David M.

2017-10-01

Non-adiabatic vibrational-electronic resonance in the excited electronic states of natural photosynthetic antennas drastically alters the adiabatic framework, in which electronic energy transfer has been conventionally studied, and suggests the possibility of exploiting non-adiabatic dynamics for directed energy transfer. Here, a generalized dimer model incorporates asymmetries between pigments, coupling to the environment, and the doubly excited state relevant for nonlinear spectroscopy. For this generalized dimer model, the vibrational tuning vector that drives energy transfer is derived and connected to decoherence between singly excited states. A correlation vector is connected to decoherence between the ground state and the doubly excited state. Optical decoherence between the ground and singly excited states involves linear combinations of the correlation and tuning vectors. Excitonic coupling modifies the tuning vector. The correlation and tuning vectors are not always orthogonal, and both can be asymmetric under pigment exchange, which affects energy transfer. For equal pigment vibrational frequencies, the nonadiabatic tuning vector becomes an anti-correlated delocalized linear combination of intramolecular vibrations of the two pigments, and the nonadiabatic energy transfer dynamics become separable. With exchange symmetry, the correlation and tuning vectors become delocalized intramolecular vibrations that are symmetric and antisymmetric under pigment exchange. Diabatic criteria for vibrational-excitonic resonance demonstrate that anti-correlated vibrations increase the range and speed of vibronically resonant energy transfer (the Golden Rule rate is a factor of 2 faster). A partial trace analysis shows that vibronic decoherence for a vibrational-excitonic resonance between two excitons is slower than their purely excitonic decoherence.

Self-adaptive tensor network states with multi-site correlators

Science.gov (United States)

Kovyrshin, Arseny; Reiher, Markus

2017-12-01

We introduce the concept of self-adaptive tensor network states (SATNSs) based on multi-site correlators. The SATNS ansatz gradually extends its variational space incorporating the most important next-order correlators into the ansatz for the wave function. The selection of these correlators is guided by entanglement-entropy measures from quantum information theory. By sequentially introducing variational parameters and adjusting them to the system under study, the SATNS ansatz achieves keeping their number significantly smaller than the total number of full-configuration interaction parameters. The SATNS ansatz is studied for manganocene in its lowest-energy sextet and doublet states; the latter of which is known to be difficult to describe. It is shown that the SATNS parametrization solves the convergence issues found for previous correlator-based tensor network states.

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.

Simulation of non-equilibrium many body electrons in RTD

Directory of Open Access Journals (Sweden)

A. H. Rezvani

2001-06-01

Full Text Available   We inspected the exact solution of double barrier quantum well. The choice of proper boundary conditions has been taken into account. We eveluated the mechanism of resonant in this device. The density correlation matrix was calculated by using the exact solution of the time-dependent generalized nonlinear Schrodinger equation in the presence of electron-electron interaction. The result shows that there is no correlation dependence among the electrons at the equilibrium between contact regions. After biasing, we have calculated the density correlation matrix in the transient and steady state. The results of our calculations show the oscillatory plasmon current in the state of transient, while in the steaby state the correlation among the phase of electrons observed to be oscillatory in the whole region of the device.

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...

D-Wave Electron-H, -He+, and -Li2+ Elastic Scattering and Photoabsorption in P States of Two-Electron Systems

Science.gov (United States)

Bhatia, A. K.

2014-01-01

In previous papers [A. K. Bhatia, Phys. Rev. A 85, 052708 (2012); 86, 032709 (2012); 87, 042705 (2013)] electron-H, -He+, and -Li2+ P-wave scattering phase shifts were calculated using the variational polarized orbital theory. This method is now extended to the singlet and triplet D-wave scattering in the elastic region. The long-range correlations are included in the Schrodinger equation by using the method of polarized orbitals variationally. Phase shifts are compared to those obtained by other methods. The present calculation provides results which are rigorous lower bonds to the exact phase shifts. Using the presently calculated D-wave and previously calculated S-wave continuum functions, photoionization of singlet and triplet P states of He and Li+ are also calculated, along with the radiative recombination rate coefficients at various electron temperatures.

Electron affinity and excited states of methylglyoxal

Science.gov (United States)

Dauletyarov, Yerbolat; Dixon, Andrew R.; Wallace, Adam A.; Sanov, Andrei

2017-07-01

Using photoelectron imaging spectroscopy, we characterized the anion of methylglyoxal (X2A″ electronic state) and three lowest electronic states of the neutral methylglyoxal molecule: the closed-shell singlet ground state (X1A'), the lowest triplet state (a3A″), and the open-shell singlet state (A1A″). The adiabatic electron affinity (EA) of the ground state, EA(X1A') = 0.87(1) eV, spectroscopically determined for the first time, compares to 1.10(2) eV for unsubstituted glyoxal. The EAs (adiabatic attachment energies) of two excited states of methylglyoxal were also determined: EA(a3A″) = 3.27(2) eV and EA(A1A″) = 3.614(9) eV. The photodetachment of the anion to each of these two states produces the neutral species near the respective structural equilibria; hence, the a3A″ ← X2A″ and A1A″ ← X2A″ photodetachment transitions are dominated by intense peaks at their respective origins. The lowest-energy photodetachment transition, on the other hand, involves significant geometry relaxation in the X1A' state, which corresponds to a 60° internal rotation of the methyl group, compared to the anion structure. Accordingly, the X1A' ← X2A″ transition is characterized as a broad, congested band, whose vertical detachment energy, VDE = 1.20(4) eV, significantly exceeds the adiabatic EA. The experimental results are in excellent agreement with the ab initio predictions using several equation-of-motion methodologies, combined with coupled-cluster theory.

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.

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

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

Induced Rashba splitting of electronic states in monolayers of Au, Cu on a W(110) substrate

International Nuclear Information System (INIS)

Shikin, A M; Rybkina, A A; Rybkin, A G; Marchenko, D; Korshunov, A S; Kudasov, Yu B; Frolova, N V; Sánchez-Barriga, J; Varykhalov, A; Rader, O

2013-01-01

The paper sums up a theoretical and experimental investigation of the influence of the spin–orbit coupling in W(110) on the spin structure of electronic states in deposited Au and Cu monolayers. Angle-resolved photoemission spectroscopy reveals that in the case of monolayers of Au and Cu spin–orbit split bands are formed in a surface-projected gap of W(110). Spin resolution shows that these states are spin polarized and that, therefore, the spin–orbit splitting is of Rashba type. The states evolve from hybridization of W 5d, 6p-derived states with the s, p states of the deposited metal. Interaction with Au and Cu shifts the original W 5d-derived states from the edges toward the center of the surface-projected gap. The size of the spin–orbit splitting of the formed states does not correlate with the atomic number of the deposited metal and is even higher for Cu than for Au. These states can be described as W-derived surface resonances modified by hybridization with the p, d states of the adsorbed metal. Our electronic structure calculations performed in the framework of the density functional theory correlate well with the experiment and demonstrate the crucial role of the W top layer for the spin–orbit splitting. It is shown that the contributions of the spin–orbit interaction from W and Au act in opposite directions which leads to a decrease of the resulting spin–orbit splitting in the Au monolayer on W(110). For the Cu monolayer with lower spin–orbit interaction the resulting spin splitting is higher and mainly determined by the W. (paper)

Electron-nuclear magnetic resonance in the inverted state

International Nuclear Information System (INIS)

Ignatchenko, V.A.; Tsifrinovich, V.I.

1975-01-01

The paper considers the susceptibility of the electron-nucleus system of a ferromagnet when nuclear magnetization is inverted with respect to the hyperfine field direction. The inverted state is a situation in which nuclear magnetization is turned through π relative to its equilibrium orientation, whereas electron magnetization is in an equilibrium state with respect to an external magnetic field. The consideration is carried out for a thin plate magnetized in its plane. Amplification of a weak radiofrequency signal can be attained under the fulfilment of an additional inequality relating the interaction frequency with electron and nuclear relaxation parameters. The gain may exceed the gain for an inverted nuclear system in magnetically disordered substances. In the range of strong interaction between the frequencies of ferromagnetic (FMR) and nuclear magnetic (NMR) resonances the electron-nuclear magnetic resonance (ENMR) spectrum possesses a fine structure which is inverse to that obtained for the ENMR spectrum in a normal state. The inverted state ENMR line shape is analysed in detail for the case of so weak HF fields that the relaxation conditions may be regarded as stationary. The initial (linear) stages of a forced transient process arising in an electron-nuclear system under the effect of a strong HF field are briefly analysed

Many-body Green’s function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

International Nuclear Information System (INIS)

Säkkinen, Niko; Leeuwen, Robert van; Peng, Yang; Appel, Heiko

2015-01-01

We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is strongly correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction

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

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

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)

Response to letter “Electron correlation and relativity of the 5f electrons in the U−Zr alloy system”

Energy Technology Data Exchange (ETDEWEB)

Xie, Wei [Materials Science Program, University of Wisconsin-Madison, Madison, WI 53706 (United States); Marianetti, Chris A. [Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027 (United States); Morgan, Dane, E-mail: ddmorgan@wisc.edu [Materials Science Program, University of Wisconsin-Madison, Madison, WI 53706 (United States); Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI 53706 (United States)

2016-08-01

In the Letter [Söderlind et al., J. Nucl. Mater. 444, 356 (2014)], Söderlind et al. state their interpretation that 1) we view electron correlation to be strong and including spin-orbit coupling (SOC) to be necessary for U metal and U−Zr alloy in our article [Xiong et al., J. Nucl. Mater. 443, 331 (2013)]. Further, they argue that 2) density functional theory (DFT) without adding the Hubbard U potential, especially when solved using all electron methods, already models U and U−Zr accurately, and 3) adding the Hubbard U potential to DFT in DFT + U models U and U−Zr worse than DFT according to volume, bulk modulus, and magnetic moments predicted from their calculations of the γU phase of elemental U metal. With respect to Söderlind et al.’s interpretation 1), we clarify that our opinions are that U and U−Zr are not strongly, but weakly to moderately correlated and that including SOC is beneficial but not necessary for modeling most ground state properties of U and U−Zr. With respect to Söderlind et al.’s argument 2) we demonstrate that previously neglected and very recent experimental data suggest that DFT in Söderlind's full-potential linear muffin-tin orbital calculations [Söderlind, Phys. Rev. B 66, 085113 (2002)] in fact models the bulk modulus and elastic constants of αU with errors considerably larger than other related elements, e.g., most transition metals. With respect to Söderlind et al.’s argument 3) we argue that they have inappropriately focused on just one phase (the BCC γU phase of U metal), neglecting the other phases which represent the majority of our evidence, and made overgeneralizations based on results at only one U{sub eff} value of 2 eV. We therefore maintain our original conclusion that the accuracy of DFT for modeling U and U−Zr has room for improvement and DFT + U can be of value for this purpose on at least some ground state properties.

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

Does the Higgs mechanism favour electron-electron bound states in Maxwell-Chern-Simons QED3?

International Nuclear Information System (INIS)

Belich, Humberto; Helayeel-Neto, Jose Abdalla; Ferreira Junior, Manoel Messias

2000-01-01

Full text follows: We show that low-energy electron-electron bound states appear in the Maxwell-Chern-Simons (MCS) planar QED. In spite of the repulsive interaction mediated by the MCS gauge field, a net attractive interaction stems due to the Higgs mechanism through an Yukawa-type interaction. The spontaneous breaking of a local U(1)-symmetry is realized by a γ 6 -type potential. We conclude, by using the Schroedinger equation associated to the net attractive scattering potential, that electron-electron bound states arise in the model. Therefore, the Higgs mechanism overcomes the difficulties found out by Girotti et al. (Phys. Rev. Lett. 69 (1992) 2623) in searching for bound states in the MCS planar QED. (author)

Doubly excited 3Pe resonance states of two-electron positive ions in Debye plasmas

International Nuclear Information System (INIS)

Hu, Xiao-Qing; Wang, Yang; Kar, Sabyasachi; Jiang, Zishi; Jiang, Pinghui

2015-01-01

We investigate the doubly excited 3 P e resonance states of two-electron positive ions Li + , Be 2+ , B 3+ , and C 4+ by employing correlated exponential wave functions. In the framework of the stabilization method, we calculate two series (3pnp and 3dnd) of 3 P e resonances below the N = 3 threshold. The 3 P e resonance parameters (resonance energies and widths) are reported for the first time as a function of the screening parameter. For free-atomic cases, comparisons are made with the reported results and few resonance states are reported for the first time

On the importance of excited state dynamic response electron correlation in polarizable embedding methods.

Science.gov (United States)

Eriksen, Janus J; Sauer, Stephan P A; Mikkelsen, Kurt V; Jensen, Hans J Aa; Kongsted, Jacob

2012-09-30

We investigate the effect of including a dynamic reaction field at the lowest possible ab inito wave function level of theory, namely the Hartree-Fock (HF) self-consistent field level within the polarizable embedding (PE) formalism. We formulate HF based PE within the linear response theory picture leading to the PE-random-phase approximation (PE-RPA) and bridge the expressions to a second-order polarization propagator approximation (SOPPA) frame such that dynamic reaction field contributions are included at the RPA level in addition to the static response described at the SOPPA level but with HF induced dipole moments. We conduct calculations on para-nitro-aniline and para-nitro-phenolate using said model in addition to dynamic PE-RPA and PE-CAM-B3LYP. We compare the results to recently published PE-CCSD data and demonstrate how the cost effective SOPPA-based model successfully recovers a great portion of the inherent PE-RPA error when the observable is the solvatochromic shift. We furthermore demonstrate that whenever the change in density resulting from the ground state-excited state electronic transition in the solute is not associated with a significant change in the electric field, dynamic response contributions formulated at the HF level of theory manage to capture the majority of the system response originating from derivative densities. Copyright © 2012 Wiley Periodicals, Inc.

Experimental detection of nonclassical correlations in mixed-state quantum computation

International Nuclear Information System (INIS)

Passante, G.; Moussa, O.; Trottier, D. A.; Laflamme, R.

2011-01-01

We report on an experiment to detect nonclassical correlations in a highly mixed state. The correlations are characterized by the quantum discord and are observed using four qubits in a liquid-state nuclear magnetic resonance quantum information processor. The state analyzed is the output of a DQC1 computation, whose input is a single quantum bit accompanied by n maximally mixed qubits. This model of computation outperforms the best known classical algorithms and, although it contains vanishing entanglement, it is known to have quantum correlations characterized by the quantum discord. This experiment detects nonvanishing quantum discord, ensuring the existence of nonclassical correlations as measured by the quantum discord.

Integral cross sections for electron impact excitation of vibrational and electronic states in phenol

Energy Technology Data Exchange (ETDEWEB)

Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Blanco, F. [Departamento de Física Atómica, Molecular y Nuclear, Universidad Complutense de Madrid, 28040 Madrid (Spain); García, G. [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); Ratnavelu, K. [Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); Brunger, M. J., E-mail: Michael.Brunger@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

2015-05-21

We report on measurements of integral cross sections (ICSs) for electron impact excitation of a series of composite vibrational modes and electronic-states in phenol, where the energy range of those experiments was 15–250 eV. There are currently no other results against which we can directly compare those measured data. We also report results from our independent atom model with screened additivity rule correction computations, namely, for the inelastic ICS (all discrete electronic states and neutral dissociation) and the total ionisation ICS. In addition, for the relevant dipole-allowed excited electronic states, we also report f-scaled Born-level and energy-corrected and f-scaled Born-level (BEf-scaled) ICS. Where possible, our measured and calculated ICSs are compared against one another with the general level of accord between them being satisfactory to within the measurement uncertainties.

Electron-electron bound states in parity-preserving QED3

International Nuclear Information System (INIS)

Belich, H.; Helayel-Neto, J.A.; Centro Brasileiro de Pesquisas Fisicas; Cima, O.M. del; Ferreira Junior, M.M.; Maranhao Univ., Sao Luis, MA

2002-04-01

By considering the Higgs mechanism in the framework of a parity-preserving Planar Quantum Electrodynamics, one shows that an attractive electron-electron interaction may dominate. The e - e - interaction potential emerges as the non-relativistic limit of the Moeller scattering amplitude and it results attractive with a suitable choice of parameters. Numerically values of the e - e - binding energy are obtained by solving the two-dimensional Schroedinger equation. The existence of bound states is a strong indicative that this model may be adopted to address the pairing mechanism of high-T c superconductivity. (author)

Quantum Correlations in Mixed-State Metrology

Directory of Open Access Journals (Sweden)

Kavan Modi

2011-12-01

Full Text Available We analyze the effects of quantum correlations, such as entanglement and discord, on the efficiency of phase estimation by studying four quantum circuits that can be readily implemented using NMR techniques. These circuits define a standard strategy of repeated single-qubit measurements, a classical strategy where only classical correlations are allowed, and two quantum strategies where nonclassical correlations are allowed. In addition to counting space (number of qubits and time (number of gates requirements, we introduce mixedness as a key constraint of the experiment. We compare the efficiency of the four strategies as a function of the mixedness parameter. We find that the quantum strategy gives sqrt[N] enhancement over the standard strategy for the same amount of mixedness. This result applies even for highly mixed states that have nonclassical correlations but no entanglement.

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.

Dipole-bound states as doorways in (dissociative) electron attachment

International Nuclear Information System (INIS)

Sommerfeld, Thomas

2005-01-01

This communication starts with a comparison of dissociative recombination and dissociative attachment placing emphasis on the role of resonances as reactive intermediates. The main focus is then the mechanism of electron attachment to polar molecules at very low energies (100 meV). The scheme considered consists of two steps: First, an electron is captured in a diffuse dipole-bound state depositing its energy in the vibrational degrees of freedom, in other words, a vibrational Feshbach resonance is formed. Then, owing to the coupling with a valence state, the electron is transferred into a compact valence orbital, and depending on the electron affinities of the valence state and possible dissociation products, as well as on the details of the intramolecular redistribution of vibrational energy, long-lived anions can be generated or dissociation reactions can be initiated. The key property in this context is the electronic coupling strength between the diffuse dipole-bound and the compact valence states. We describe how the coupling strength can be extracted from ab initio data, and present results for Nitromethane, Uracil and Cyanoacetylene

Valence correlation in the s2d/sup n/, sd/sup n/+1, and d/sup n/+2 states of the first-row transition metal atoms

International Nuclear Information System (INIS)

Botch, B.H.; Dunning, T.H. Jr.; Harrison, J.F.

1981-01-01

The major differential valence correlation effects of the lowest lying states arising from the s 2 d/sup n/, sd/sup n/+1, and d/sup n/+2 configurations of the first-row transition metal atoms have been characterized using MCSCF and CI procedures. The important correlation effects are found to be, first, angular correlation of the 4s 2 pair arising because of the near degeneracy of the 4s and 4p orbitals and, second, radial correlation of the 3d electron pairs. This large differential radial correlation of the 3d electrons can be interpreted as being due to nonequivalent d orbitals in the sd/sup n/+1 and d/sup n/+2 excited states. Both of these effects can be incorporated into a simple MCSCF wave function that reduces the error in the excited state atomic dissociation limits (approx.0.2 eV in Sc--Cr and approx.0.5 eV in Mn--Cu for the sd/sup n/+1--s 2 d/sup n/ excitation energy), yet still is of a form which lends itself easily to molecular calculations

Surface electrons of helium films

International Nuclear Information System (INIS)

Studart, N.; Hipolito, O.

1986-01-01

Theoretical calculations of some properties of two-dimensional electrons on a liquid helium film adsorbed on a solid substrate are reviewed. We describe the spectrum of electron bound states on bulk helium as well on helium films. The correlational properties, such as the structure factor and correlation energy, are determined as functions of the film thickness for different types of substrates in the framework of a Generalized Random-Phase Approximation. The collective excitations of this system are also described. The results for electrons on the surface of thin films and bulk helium are easily obtained. we examine the electron interaction with the excitations of the liquid helium surface resulting in a new polaron state, which was observed very recently. The ground state energy and the effective mass of this polaron are determined by using the path-integral formalism and unitary-transformation method. Recent speculations about the phase diagram of electrons on the helium film are also discussed. (Author) [pt

Externally predictive single-descriptor based QSPRs for physico-chemical properties of polychlorinated-naphthalenes: Exploring relationships of log SW, log KOA, and log KOW with electron-correlation

International Nuclear Information System (INIS)

Chayawan; Vikas

2015-01-01

Highlights: • Aqueous solubility and partition coefficient are modelled using single-parameter. • Electron-correlation observed as a vital predictorof physico-chemical properties. • For octanol-air partition coefficient, energy and polarizability yield best models. • Dipole-moment is found to be worst single-descriptor for the properties analysed. - Abstract: Quantitative structure–property relationships (QSPRs), based only on a single-parameter, are proposed for the prediction of physico-chemical properties, namely, aqueous solubility (log S W ), octanol–water partition coefficient (log K OW ) and octanol–air partition coefficient (log K OA ) of polychloronaphthalenes (PCNs) including all the 75 chloronaphthalene congeners. The QSPR models are developed using molecular descriptors computed through quantum mechanical methods including ab-initio as well as advanced semi-empirical methods. The predictivity of the developed models is tested through state-of-the-art external validation procedures employing an external prediction set of compounds. To analyse the role of instantaneous interactions between electrons (the electron-correlation), the models are also compared with those developed using only the electron-correlation contribution of the quantum chemical descriptor. The electron-correlation contribution towards the chemical hardness and the LUMO energy are observed to be the best predictors for octanol–water partition coefficient, whereas for the octanol–air partition coefficient, the total electronic energy and electron-correlation energy are found to be reliable descriptors, in fact, even better than the polarisability. For aqueous solubility of PCNs, the absolute electronegativity is observed to be the best predictor. This work suggests that the electron-correlation contribution of a quantum-chemical descriptor can be used as a reliable indicator for physico-chemical properties, particularly the partition coefficients

All-electron ab initio investigations of the electronic states of the NiC molecule

DEFF Research Database (Denmark)

Shim, Irene; Gingerich, Karl. A.

1999-01-01

The low-lying electronic states of NiC are investigated by all-electron ab initio multi-configuration self-consistent-field (CASSCF) calculations including relativistic corrections. The electronic structure of NiC is interpreted as perturbed antiferromagnetic couplings of the localized angular...

Entropy correlation and entanglement for mixed states in an algebraic model

International Nuclear Information System (INIS)

Hou Xiwen; Chen Jinghua; Wan Mingfang; Ma Zhongqi

2009-01-01

As an alternative with potential connections to actual experiments, other than the systems more usually used in the field of entanglement, the dynamics of entropy correlation and entanglement between two anharmonic vibrations in a well-established algebraic model, with parameters extracted from fitting to highly excited spectral experimental results for molecules H 2 O and SO 2 , is studied in terms of the linear entropy and two negativities for various initial states that are respectively taken to be the mixed density matrices of thermal states and squeezed states on each mode. For a suitable parameter in initial states the entropies in two stretches can show positive correlation or anti-correlation. And the linear entropy of each mode is positively correlated with the negativities just for the mixed-squeezed states with small parameters in H 2 O while they do not display any correlation in other cases. For the mixed-squeezed states the negativities exhibit dominantly positive correlations with an effective mutual entropy. The differences in the linear entropy and the negativities between H 2 O and SO 2 are discussed as well. Those are useful for molecular quantum computing and quantum information processing

Limits on nonlocal correlations from the structure of the local state space

International Nuclear Information System (INIS)

Janotta, Peter; Gogolin, Christian; Barrett, Jonathan; Brunner, Nicolas

2011-01-01

The outcomes of measurements on entangled quantum systems can be nonlocally correlated. However, while it is easy to write down toy theories allowing arbitrary nonlocal correlations, those allowed in quantum mechanics are limited. Quantum correlations cannot, for example, violate a principle known as macroscopic locality, which implies that they cannot violate Tsirelson's bound. This paper shows that there is a connection between the strength of nonlocal correlations in a physical theory and the structure of the state spaces of individual systems. This is illustrated by a family of models in which local state spaces are regular polygons, where a natural analogue of a maximally entangled state of two systems exists. We characterize the nonlocal correlations obtainable from such states. The family allows us to study the transition between classical, quantum and super-quantum correlations by varying only the local state space. We show that the strength of nonlocal correlations - in particular whether the maximally entangled state violates Tsirelson's bound or not-depends crucially on a simple geometric property of the local state space, known as strong self-duality. This result is seen to be a special case of a general theorem, which states that a broad class of entangled states in probabilistic theories-including, by extension, all bipartite classical and quantum states-cannot violate macroscopic locality. Finally, our results show that models exist that are locally almost indistinguishable from quantum mechanics, but can nevertheless generate maximally nonlocal correlations.

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.

Reversibility of magnetic field driven transition from electronic phase separation state to single-phase state in manganites: A microscopic view

Science.gov (United States)

Liu, Hao; Lin, Lingfang; Yu, Yang; Lin, Hanxuan; Zhu, Yinyan; Miao, Tian; Bai, Yu; Shi, Qian; Cai, Peng; Kou, Yunfang; Lan, Fanli; Wang, Wenbin; Zhou, Xiaodong; Dong, Shuai; Yin, Lifeng; Shen, Jian

2017-11-01

Electronic phase separation (EPS) is a common phenomenon in strongly correlated oxides. For colossal magnetoresistive (CMR) manganites, the EPS is so pronounced that not only does it govern the CMR behavior, but also raises a question whether EPS exists as a ground state for systems or a metastable state. While it has been well known that a magnetic field can drive the transition of the EPS state into a single-phase state in manganites, the reversibility of this transition is not well studied. In this work we use magnetic force microscopy (MFM) to directly visualize the reversibility of the field driven transition between the EPS state and the single-phase state at different temperatures. The MFM images correspond well with the global magnetic and transport property measurements, uncovering the underlying mechanism of the field driven transition between the EPS state and the single-phase state. We argue that EPS state is a consequence of system quenching whose response to an external magnetic field is governed by a local energy landscape.

Development of Xi'an-CI package – applying the hole–particle symmetry in multi-reference electronic correlation calculations

Science.gov (United States)

Suo, Bingbing; Lei, Yibo; Han, Huixian; Wang, Yubin

2018-04-01

This mini-review introduces our works on the Xi'an-CI (configuration interaction) package using graphical unitary group approach (GUGA). Taking advantage of the hole-particle symmetry in GUGA, the Galfand states used to span the CI space are classified into CI subspaces according to the number of holes and particles, and the coupling coefficients used to calculate Hamiltonian matrix elements could be factorised into the segment factors in the hole, active and external spaces. An efficient multi-reference CI with single and double excitations (MRCISD) algorithm is thus developed that reduces the storage requirement and increases the number of correlated electrons significantly. The hole-particle symmetry also gives rise to a doubly contracted MRCISD approach. Moreover, the internally contracted Gelfand states are defined within the CI subspace arising from the hole-particle symmetry, which makes the implementation of internally contracted MRCISD in the framework of GUGA possible. In addition to MRCISD, the development of multi-reference second-order perturbation theory (MRPT2) also benefits from the hole-particle symmetry. A configuration-based MRPT2 algorithm is proposed and extended to the multi-state n-electron valence-state second-order perturbation theory.

Electronic states of graphene nanoribbons and analytical solutions

Directory of Open Access Journals (Sweden)

Katsunori Wakabayashi, Ken-ichi Sasaki, Takeshi Nakanishi and Toshiaki Enoki

2010-01-01

Full Text Available Graphene is a one-atom-thick layer of graphite, where low-energy electronic states are described by the massless Dirac fermion. The orientation of the graphene edge determines the energy spectrum of π-electrons. For example, zigzag edges possess localized edge states with energies close to the Fermi level. In this review, we investigate nanoscale effects on the physical properties of graphene nanoribbons and clarify the role of edge boundaries. We also provide analytical solutions for electronic dispersion and the corresponding wavefunction in graphene nanoribbons with their detailed derivation using wave mechanics based on the tight-binding model. The energy band structures of armchair nanoribbons can be obtained by making the transverse wavenumber discrete, in accordance with the edge boundary condition, as in the case of carbon nanotubes. However, zigzag nanoribbons are not analogous to carbon nanotubes, because in zigzag nanoribbons the transverse wavenumber depends not only on the ribbon width but also on the longitudinal wavenumber. The quantization rule of electronic conductance as well as the magnetic instability of edge states due to the electron–electron interaction are briefly discussed.

Reaction (γ,2e) and (e,3e) as probe of electron correlation in atoms

International Nuclear Information System (INIS)

Amusia, M.Y.

1995-01-01

Cross sections of the (γ,2e) and (e,3e) reactions contain information about the two vacancy-energy spectrum and electron-pair correlations in initial and final states of the target atom. Physical pictures of these processes are presented for two- and many-electron atoms. The simplest mechanisms are discussed, demonstrating some features which await experimental confirmation. Attention is given to high photon energy and the relativistic energy region of these reactions. The energy distribution of outgoing relativistic electrons is qualitatively different from the nonrelativistic case. The origin and types of corrections to the simplest mechanisms, and possible means of their detection, are discussed. In addition, the role of different resonances: shape, giant, autoionizational, and Feshbach-type are considered. Results of calculations are compared with experimental data, mainly on double photoionization cross sections. Different possible objects as targets for the reactions are considered, including negative ions, excited atoms, molecules, and clusters. The modification of these reactions due to photon emission is discussed. The future of the domain is outlined

Reactions (γ,2e) and (e,3e) as probes of electronic correlations in atoms

International Nuclear Information System (INIS)

Amusia, M.Ya.

1993-01-01

Cross sections of the (γ,2e) and (e,3e) reactions carry information on two vacancy energy spectrum and on electron pair correlations in initial and final states of the target atom. Physical pictures of these processes are presented for two- and many-electron atoms. Simplest mechanisms of them are discussed, demonstrating some features which are waiting for experimental confirmation. Attention is given to high photon energy and even to relativistic energy region of these reactions. The energy distribution of outgoing relativistic electrons is qualitatively different from what it is for the nonrelativistic case. Origin and types of corrections to the simplest mechanisms and possible means of their detection are discussed. Role of different resonances: shape, giant, autoionizational, and Feschbach-type are considered. Results of calculations are compared with experimental data, mainly on double photoionization cross sections. Different possible objects as targets for the reactions are mentioned, including negative ions, excited atoms, molecules and clusters. Modification of the type of these reactions due to rather probable emission of the photon is discussed. Future of the domain is outlined. (orig.)

All electron ab initio investigations of the electronic states of the FeC molecule

DEFF Research Database (Denmark)

Shim, Irene; Gingerich, Karl A.

1999-01-01

The low lying electronic states of the molecule FeC have been investigated by performing all electron ab initio multi-configuration self-consistent-field (CASSCF) and multi reference configuration interaction (MRCI) calculations. The relativistic corrections for the one electron Darwin contact term...

All Electron ab initio Investigations of the Electronic States of the MoN Molecule

DEFF Research Database (Denmark)

Shim, Irene; Gingerich, Karl A.

1999-01-01

The low lying electronic states of the molecule MoN have been investigated by performing all electron ab initio multi-configuration self-consistent-field (CASSCF) calculations. The relativistic corrections for the one electron Darwin contact term and the relativistic mass-velocity correction have...

DNA-based nanobiostructured devices: The role of quasiperiodicity and correlation effects

Energy Technology Data Exchange (ETDEWEB)

Albuquerque, E.L., E-mail: eudenilson@gmail.com [Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970, Natal-RN (Brazil); Fulco, U.L. [Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970, Natal-RN (Brazil); Freire, V.N. [Departamento de Física, Universidade Federal do Ceará, 60455-760, Fortaleza-CE (Brazil); Caetano, E.W.S. [Instituto Federal de Educação, Ciência e Tecnologia do Ceará, 60040-531, Fortaleza-CE (Brazil); Lyra, M.L.; Moura, F.A.B.F. de [Instituto de Física, Universidade Federal de Alagoas, 57072-970, Maceió-AL (Brazil)

2014-02-01

The purpose of this review is to present a comprehensive and up-to-date account of the main physical properties of DNA-based nanobiostructured devices, stressing the role played by their quasi-periodicity arrangement and correlation effects. Although the DNA-like molecule is usually described as a short-ranged correlated random ladder, artificial segments can be grown following quasiperiodic sequences as, for instance, the Fibonacci and Rudin–Shapiro ones. They have interesting properties like a complex fractal spectra of energy, which can be considered as their indelible mark, and collective properties that are not shared by their constituents. These collective properties are due to the presence of long-range correlations, which are expected to be reflected somehow in their various spectra (electronic transmission, density of states, etc.) defining another description of disorder. Although long-range correlations are responsible for the effective electronic transport at specific resonant energies of finite DNA segments, much of the anomalous spread of an initially localized electron wave-packet can be accounted by short-range pair correlations, suggesting that an approach based on the inclusion of further short-range correlations on the nucleotide distribution leads to an adequate description of the electronic properties of DNA segments. The introduction of defects may generate states within the gap, and substantially improves the conductance, specially of finite branches. They usually become exponentially localized for any amount of disorder, and have the property to tailor the electronic transport properties of DNA-based nanoelectronic devices. In particular, symmetric and antisymmetric correlations have quite distinct influence on the nature of the electronic states, and a diluted distribution of defects lead to an anomalous diffusion of the electronic wave-packet. Nonlinear contributions, arising from the coupling between electrons and the molecular

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)

Imaging quasiperiodic electronic states in a synthetic Penrose tiling

Science.gov (United States)

Collins, Laura C.; Witte, Thomas G.; Silverman, Rochelle; Green, David B.; Gomes, Kenjiro K.

2017-06-01

Quasicrystals possess long-range order but lack the translational symmetry of crystalline solids. In solid state physics, periodicity is one of the fundamental properties that prescribes the electronic band structure in crystals. In the absence of periodicity and the presence of quasicrystalline order, the ways that electronic states change remain a mystery. Scanning tunnelling microscopy and atomic manipulation can be used to assemble a two-dimensional quasicrystalline structure mapped upon the Penrose tiling. Here, carbon monoxide molecules are arranged on the surface of Cu(111) one at a time to form the potential landscape that mimics the ionic potential of atoms in natural materials by constraining the electrons in the two-dimensional surface state of Cu(111). The real-space images reveal the presence of the quasiperiodic order in the electronic wave functions and the Fourier analysis of our results links the energy of the resonant states to the local vertex structure of the quasicrystal.

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)

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.

Excited state redox properties of phthalocyanines: influence of the axial ligand on the rates of relaxation and electron-transfer quenching of the lowest /sup 3/. pi pi. /sup */ excited state

Energy Technology Data Exchange (ETDEWEB)

Ferraudi, G J; Prasad, D R

1874-01-01

Laser flash excitations at 640 nm have been used to generate the transient spectra of the lowest-lying /sup 3/..pi pi../sup */ state of phthalocyaninatoruthenium(II) complexes. The properties of this excited state such as the properties of the maxima, lambda/sub max/ = 500 +/- 30 nm, and lifetimes, t/sub 1/2/ = 70-4500 ns, exhibit a large dependence on the electron-accepting and electron-withdrawing tendencies of the axial ligands. A similar influence was observed upon the rate of electron-transfer quenching of the /sup 3/..pi pi../sup */ state. Values between 10/sup 6/ and 10/sup 7/ dm/sup 3/ mol/sup -1/ s/sup -1/ for the self-exchange rate constant have been obtained, according to Marcus-Hush theoretical treatments, for (Ru(pc.)LL')/sup +//(/sup 3/..pi pi../sup */)(Ru(pc)LL') (L and L' = neutral axial ligands; pc = phthalocyaninate (2-)) and isoelectronic cobalt(III) and rhodium(III) couples. The redox properties of the ground and excited states are correlated with axial ligand-induced perturbations of the electronic structure.

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.

Electronic structure in Bi2Sr2CaCu2O8 studied by two dimensional angular correlation of positron annihilation radiations

International Nuclear Information System (INIS)

Kondo, H.; Kubota, T.; Nakashima, N.; Tanigawa, S.; Minami, F.; Takekawa, S.

1992-01-01

Electronic structure in one of high-Tc-sperconducting materials, Bi 2 Sr 2 CaCu 2 O 8 , was studied by two dimensional angular correlation of positron annihilation radiations (2D-ACAR). The measurements were performed for Bi 2 Sr 2 CaCu 2 O 8 at room temperature and 24K; in the normal and superconducting states. The three dimensional electron momentum density ρ(p) has been reconstructed by using the image reconstruction technique based on a direct Fourier transportation. The reconstructed electron momentum density ρ(p) has been reduced into the reduced electron momentum density n(k) by using the LCW folding procedure. They are compared with that for Cu and Si. The difference in the density distributions between both states was observed. This may be attributed to the smearing by the reduced thermal momenta of positrons. But there is a possibility that the difference is due to the phase transition

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.

Correlation properties of entangled multiphoton states and Bernstein’s paradox

International Nuclear Information System (INIS)

Chirkin, A. S.; Belyaeva, O. V.; Belinsky, A. V.

2013-01-01

A normally ordered characteristic function (NOCF) of Bose operators is calculated for a number of discrete-variable entangled states (Greenberger-Horne-Zeilinger (GHZ) and Werner (W) qubit states and a cluster state). It is shown that such NOCFs contain visual information on two types of correlations: pseudoclassical and quantum correlations. The latter manifest themselves in the interference terms of the NOCFs and lead to quantum paradoxes, whereas the pseudoclassical correlations of photons and their cumulants satisfy the relations for classical random variables. Three- and four-qubit states are analyzed in detail. An implementation of an analog of Bernstein’s paradox on discrete quantum variables is discussed. A measure of quantumness of an entangled state is introduced that is not related to the entropy approach. It is established that the maximum of the degree of quantumness substantiates the numerical values of the coefficients in multiqubit vector states derived from intuitive considerations.

Correlated electron capture in the impact parameter and final projectile charge-state dependence of ECC cusp production in 0.53 MeV u-1 F8+ + Ne

International Nuclear Information System (INIS)

Skutlartz, A.; Hagmann, S.; Schmidt-Boecking, H.

1988-01-01

The impact parameter dependence of ECC cusp electron production in collisions of fast, highly charged ions with atoms is investigated by measuring the scattered projectiles in coincidence with cusp electrons emitted at 0 0 with respect to the beam axis. The absolute probabilities for ECC cusp production show a maximum at b ≅ 0.10 au, decrease strongly for smaller impact parameters and more gently toward larger impact parameters. In addition the final charge state of the scattered projectile is also determined simultaneously for each collision event. The probabilities, as a function of the projectile final charge state, are large for the case where at least one or more electrons are simultaneously captured into bound states of the projectile, but are surprisingly small for collisions in which a projectile did not capture an electron into a bound state. (author)

Electron capture to autoionizing states of multiply charged ions

International Nuclear Information System (INIS)

Mack, E.M.

1987-01-01

The present thesis investigates electron capture reactions resulting from slow collisions (V q+ ) and neutral gas targets (B). The energy spectra of the emitted electrons are measured; detection angle is 50 0 . Mainly, autoionizing double capture resulting from collisions with two-electron targets (He, H 2 ) is studied; then, the emitted electrons stem from doubly excited projectile states. The projectiles used are bare C 6+ , the H-like and He-like ions of C, N and O, He-like Ne 8+ and Ne-like Ar 8+ . Excited metastable projectiles used are C 5+ (2s), He-like projectiles A q+ (1s2s 3 S) and Ar 8+ (...2p 5 3s). Comparison is made with the predictions of a recently proposed extended classical barrier model, that was developed in connection with the work. This model assumes sequential capture of the electrons ('two-step' process); it predicts the realized binding enegies of the captured electrons - which may be directly determined from the autoionization spectra using only the projectile charge, the ionization potentials of the target and the collision velocity as parameters. No adjustable parameter enters into the calculations. The term energies and decay modes of the highly excited product ions themselves are studied. Generally, the autoionizing decay of these states is found to proceed preferentially to the directly adjacent lower singly excited state. Experimental evidence is presented, that triply excited states decay by successive emission of two electrons, whenever this is energetically possible. Finally, the L-MM decay in few-electron systems is considered. 314 refs.; 96 figs.; 29 tabs

Anomalous Ground State of the Electrons in Nano-confined Water

Science.gov (United States)

2016-06-13

Anomalous ground state of the electrons in nano -confined water G. F. Reiter1*, Aniruddha Deb2*, Y. Sakurai3, M. Itou3, V. G. Krishnan4, S. J...electronic ground state of nano -confined water must be responsible for these anomalies but has so far not been investigated. We show here for the first time...using x-ray Compton scattering and a computational model, that the ground state configuration of the valence electrons in a particular nano

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

Matrix product state description of Halperin states

Science.gov (United States)

Crépel, V.; Estienne, B.; Bernevig, B. A.; Lecheminant, P.; Regnault, N.

2018-04-01

Many fractional quantum Hall states can be expressed as a correlator of a given conformal field theory used to describe their edge physics. As a consequence, these states admit an economical representation as an exact matrix product state (MPS) that was extensively studied for the systems without any spin or any other internal degrees of freedom. In that case, the correlators are built from a single electronic operator, which is primary with respect to the underlying conformal field theory. We generalize this construction to the archetype of Abelian multicomponent fractional quantum Hall wave functions, the Halperin states. These can be written as conformal blocks involving multiple electronic operators and we explicitly derive their exact MPS representation. In particular, we deal with the caveat of the full wave-function symmetry and show that any additional SU(2) symmetry is preserved by the natural MPS truncation scheme provided by the conformal dimension. We use our method to characterize the topological order of the Halperin states by extracting the topological entanglement entropy. We also evaluate their bulk correlation lengths, which are compared to plasma analogy arguments.

Correlated ground state and E2 giant resonance built on it

International Nuclear Information System (INIS)

Tohyama, Mitsuru

1995-01-01

Taking 16 O as an example of realistic nuclei, we demonstrate that a correlated ground state can be obtained as a long time solution of a time-dependent density-matrix formalism (TDDM) when the residual interaction is adiabatically treated. We also study in TDDM the E2 giant resonance of 16 O built on the correlated ground state and compare it with that built on the Hartree-Fock ground state. It is found that a spurious mixing of low frequency components seen in the latter is eliminated by using the correlated ground state. (author)

Single-electron states near a current-carrying core

International Nuclear Information System (INIS)

Masale, M.

2004-01-01

The energy spectrum of an electron confined near a current-carrying core is obtained as a function of the azimuthal applied magnetic field within the effective-mass approximation. The double degeneracy of the non-zero electron's axial wave number (k z ) states is lifted by the current-induced magnetic field while that of the non-zero azimuthal quantum number (m) states is preserved. A further analysis is the evaluations of the oscillator strengths for optical transitions involving the lowest-order pair of the electron's energy subbands within the dipole approximation. The radiation field is taken as that of elliptically polarized light incident along the core axis. In this polarization and within the dipole approximation, the allowed transitions are only those governed by the following specific selection rules. The azimuthal quantum numbers of the initial and final states must differ by unity while the electron's axial wave number is conserved. The azimuthal magnetic field is also found to lift the multiple degeneracies of the k z ≠0 interaction integrals as well as those of the oscillator strengths for optical transitions

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.

Study on electron fluxes with Esub(e)=40-500 keV in quiet periods of solar activity by means of correlation and spectral analysis technique

International Nuclear Information System (INIS)

Zel'dovich, M.A.; Trebukhovskaya, G.A.

1982-01-01

Background fluxes of low-energy electrons (Esub(e)=40-500 keV), observed in the interplanetary space in the absence of solar cosmic ray flares using the ''Prognoz-3'' artificial satellite during 1973-1974, are under study. Fluctuation power spectra and correlation functions of simultaneous series of fluxes of above electrons, galactic cosmic rays are calculated along with some parameters characterizing solar activity and interplanetary medium state. The mentioned analysis points to possible solar origin of background low-energy electron fluxes

Dynamics of Coulomb correlations in semiconductors in high magnetic fields

International Nuclear Information System (INIS)

Fromer, Neil Alan

2002-01-01

Current theories have been successful in explaining many nonlinear optical experiments in undoped semiconductors. However, these theories require a ground state which is assumed to be uncorrelated. Strongly correlated systems of current interest, such as a two dimensional electron gas in a high magnetic field, cannot be explained in this manner because the correlations in the ground state and the low energy collective excitations cause a breakdown of the conventional techniques. We perform ultrafast time-resolved four-wave mixing on $n$-modulation doped quantum wells, which contain a quasi-two dimensional electron gas, in a large magnetic field, when only a single Landau level is excited and also when two levels are excited together. We find evidence for memory effects and as strong coupling between the Landau levels induced by the electron gas. We compare our results with simulations based on a new microscopic approach capable of treating the collective effects and correlations of the doped electrons, and find a good qualitative agreement. By looking at the individual contributions to the model, we determine that the unusual correlation effects seen in the experiments are caused by the scattering of photo-excited electron-hole pairs with the electron gas, leading to new excited states which are not present in undoped semiconductors, and also by exciton-exciton interactions mediated by the long-lived collective excitations of the electron gas, inter-Landau level magnetoplasmons

Effect of impurity correlation on the density of states in slightly compensated heavily doped semiconductors

International Nuclear Information System (INIS)

Doan Nhat Quang; Nguyen Nhu Dat; Dinh Van An

1993-07-01

A theory is developed of the electron density of states (DOS) in slightly compensated heavily doped semiconductors which undergo a thermal treatment. The calculation is carried out within the semiclassical approach to the random impurity field, taking adequately into account high-temperature correlation among the impurities and low temperature screening due to the free carriers as well. Then, a simple analytic expression for the DOS is obtained which exhibits the same energy dependence as in the case of a random impurity distribution, but now with some correlation-induced changes in the coefficients. A numerical estimation on non-compensated n-type sample of GaAs at a doping level of 5 x 10 18 cm -3 shows that in the tail region the correlated DOS turns out to be somewhat larger and cut less sharply than the random one. (author). 45 refs, 2 figs, 1 tab

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.

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

Communication: Electronic flux induced by crossing the transition state

Science.gov (United States)

Jia, Dongming; Manz, Jörn; Yang, Yonggang

2018-01-01

We present a new effect of chemical reactions, e.g., isomerizations, that occurs when the reactants pass along the transition state, on the way to products. It is based on the well-known fact that at the transition state, the electronic structure of one isomer changes to the other. We discover that this switch of electronic structure causes a strong electronic flux that is well distinguishable from the usual flux of electrons that travel with the nuclei. As a simple but clear example, the effect is demonstrated here for bond length isomerization of Na2 (21Σu+), with adiabatic crossing the barrier between the inner and outer wells of the double minimum potential that support different "Rydberg" and "ionic" type electronic structures, respectively.

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

Science.gov (United States)

Shinde, Ravindra; Shukla, Alok

2017-11-01

In this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mgn (n = 2-5), corresponding to valence transitions. Geometry optimization of several low-lying isomers of each cluster was carried out using coupled-cluster singles doubles (CCSD) approach, and these geometries were subsequently employed to perform ground and excited state calculations using either the full-CI (FCI) or the multi-reference singles-doubles configuration interaction (MRSDCI) approach, within the frozen-core approximation. Our calculated photoabsorption spectrum of magnesium dimer (Mg2) is in excellent agreement with the experiments both for peak positions, and intensities. Owing to the sufficiently inclusive electron-correlation effects, these results can serve as benchmarks against which future experiments, as well as calculations performed using other theoretical approaches, can be tested. Supplementary material in the form of one pdf fille available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80356-6.

Highlighting material structure with transmission electron diffraction correlation coefficient maps

International Nuclear Information System (INIS)

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

2016-01-01

Correlation coefficient maps are constructed by computing the differences between neighboring diffraction patterns collected in a transmission electron microscope in scanning mode. The maps are shown to highlight material structural features like grain boundaries, second phase particles or dislocations. The inclination of the inner crystal interfaces are directly deduced from the resulting contrast. - Highlights: • We propose a novel technique to image the structure of polycrystalline TEM-samples. • Correlation coefficients maps highlights the evolution of the diffracting signal. • 3D views of grain boundaries are provided for nano-particles or polycrystals.

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 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

Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number

Energy Technology Data Exchange (ETDEWEB)

Levy, Mel, E-mail: ayers@mcmaster.ca, E-mail: mlevy@tulane.edu [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Department of Physics, North Carolina A and T State University, Greensboro, North Carolina 27411 (United States); Department of Chemistry, Tulane University, New Orleans, Louisiana 70118 (United States); Anderson, James S. M.; Zadeh, Farnaz Heidar; Ayers, Paul W., E-mail: ayers@mcmaster.ca, E-mail: mlevy@tulane.edu [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario (Canada)

2014-05-14

Properties of exact density functionals provide useful constraints for the development of new approximate functionals. This paper focuses on convex sums of ground-level densities. It is observed that the electronic kinetic energy of a convex sum of degenerate ground-level densities is equal to the convex sum of the kinetic energies of the individual degenerate densities. (The same type of relationship holds also for the electron-electron repulsion energy.) This extends a known property of the Levy-Valone Ensemble Constrained-Search and the Lieb Legendre-Transform refomulations of the Hohenberg-Kohn functional to the individual components of the functional. Moreover, we observe that the kinetic and electron-repulsion results also apply to densities with fractional electron number (even if there are no degeneracies), and we close with an analogous point-wise property involving the external potential. Examples where different degenerate states have different kinetic energy and electron-nuclear attraction energy are given; consequently, individual components of the ground state electronic energy can change abruptly when the molecular geometry changes. These discontinuities are predicted to be ubiquitous at conical intersections, complicating the development of universally applicable density-functional approximations.