Alex D. Gottlieb, Norbert J. Mauser
We propose to quantify the "correlation" inherent in a many-electron (or many-fermion) wavefunction by comparing it to the unique uncorrelated state that has the same single-particle density operator as it does.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
继续探索
Understanding electron correlation requires solving inseparable Schrodinger equation. In general, inseparable Schrödinger equations cannot be solved analytically. So their solutions are obtained numerically. In this paper we investigate electron correlation problem using the Dirac delta function repulsion between two electrons, where each electron is bound in their respective Dirac delta potential well.
In electronic structure calculations, the correlation energy is defined as the difference between the mean field and the exact solution of the non relativistic Schrödinger equation. Such an error in the different calculations is not directly observable as there is no simple quantum mechanical operator, apart from correlation functions, that correspond to such quantity. Here, we use the dimensional scaling approach, in which the electrons are localized at the large-dimensional scaled space, to describe a geometric picture of the electronic correlation. Both, the mean field, and the exact soluti…
In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrodinger equation. With this definition, the electron correlation effects are not directly observable. In this report, we show that the entanglement can be used as an alternative measure of the electron correlation in quantum chemistry calculations. Entanglement is directly observable and it is one of the most striking properties of quantum mechanics. As an example we calculate the entanglement for He atom and H2 molecule …
Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an effort to tackle this many-body problem, an exact partition function for the correlation energy between two interacting states is proposed in this study. Using this partition function, a model potential for a two-electron system is derived. The model potential can accurately reproduce the singlet states of a singly excited neutral helium atom with one of its…
Shannon entropies of one- and two-electron atomic structure factors in the position and momentum representations are used to examine the behavior of the off-diagonal elements of density matrices with respect to the uncertainty principle and to analyze the effects of electron correlation on off-diagonal order. We show that electron correlation induces off-diagonal order in position space which is characterized by larger entropic values. Electron correlation in momentum space is characterized by smaller entropic values as information is forced into regions closer to the diagonal. Related off-dia…
We study the relation between quantum entanglement and electron correlation in quantum chemistry calculations. We prove that the Hartree-Fock (HF) wave function does not violate Bell's inequality, thus is not entangled while the configuration interaction (CI) wave function is entangled since it violates Bell's inequality. Entanglement is related to electron correlation and might be used as an alternative measure of the electron correlation in quantum chemistry calculations. As an example we show the calculations of entanglement for the H$_2$ molecule and how it is related to electron correlati…
I show that there exists a class of inequalities between correlation functions of different orders of a chaotic electron field. These inequalities lead to the antibunching effect and are a consequence of the fact that electrons are fermions -- indistinguishable particles with antisymmetric states. The derivation of the inequalities is based on the known form of the correlation functions for the chaotic state and on the properties of matrices and determinants.
We consider the problem of correct measurement of a quantum entanglement in the two-body electron-electron scattering. An expression is derived for a spin correlation tensor of a pure two-electron state. A geometrical measure of a quantum entanglement as the distance between two forms of this tensor in entangled and separable cases is presented. We prove that this measure satisfies properties of a valid entanglement measure: nonnegativity, discriminance, normalization, non-growth under local operations and classical communication. This measure is calculated for a problem of electron-electron s…
An analysis is made within the quantum formalism of the probabilistic features of the electron spin correlation, with the purpose of clarifying the concepts of contextuality and measurement dependence. The quantum formulas for the spin correlation are then derived on the basis of a probability distribution function and its associated geometric representation, both for a pair of projections of a single-particle spin and for the bipartite system in singlet spin state. This endows the spin correlation with a clear probabilistic meaning and leaves the door open for a possible physical image of the…
We introduce a theory that exposes the fundamental and previously overlooked connection between the correlation among electrons and the degree of quantum coherence of electronic states in matter. For arbitrary states, the effects only decouple when the electronic dynamics induced by the nuclear bath is pure-dephasing in nature such that $[H^{S},H^{SB}]=0$, where $H^{S}$ is the electronic Hamiltonian and $H^{SB}$ is the electron-nuclear coupling. We quantitatively illustrate this connection via exact simulations of a Hubbard-Holstein molecule using the Hierarchical Equations of Motion that show…
Mutual information and information entropies in momentum space are proposed as measures of the non-local aspects of information. Singlet and triplet state members of the helium isoelectronic series are employed to examine Coulomb and Fermi correlation, and their manifestations, in both the position and momentum space mutual information measures. The triplet state measures exemplify that the magnitude of the spatial correlations relative to the momentum correlations, depends on, and may be controlled by the strength of the electronic correlation. Examination of one and two-electron Shannon entr…
Testing electron-photon exchange-correlation functional performance for many-electron systems under weak and strong light-matter coupling
该研究提出了一种基于局部密度近似（pxcLDA）的光子自由交换-关联泛函，用于描述多电子系统在弱和强光-物质耦合下的电子密度，通过重整化因子提高计算精度。
In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT Schrodinger equation due to electron correlation, apart from the correlation energy term. Mathematically, the effect of this vector potential is equivalent to a magnetic field that corresponds in particular to a conservative irrotational one if it is considered in connection with the correlation potential. An analysis of the effect of the correlation momentum on the electronic transitions suggest…
Research into the efficiency of photosynthetic light harvesting has focused on two factors: (1) entanglement of chromophores, and (2) environmental noise. While chromophores are conjugated $π$-bonding molecules with strongly correlated electrons, previous models have treated this correlation implicitly without a mathematical variable to gauge correlation-enhanced efficiency. Here we generalize the single-electron/exciton models to a multi-electron/exciton model that explicitly shows the effects of enhanced electron correlation within chromophores on the efficiency of energy transfer. The model…
The correlations of the electrons field-emitted from a superconductor are fully analyzed, both in space and time. It is proposed that a coincidence experiment would reveal a positive correlation between the electrons emitted in opposite directions. The electrons can be entangled and can even violate Bell's inequality. The crucial role played by Andreev's process is scrutinized, analytical formulas are derived for the correlations, and the physics behind the phenomenon is clarified.
We investigate whether the entropic regularisation of the strictly-correlated-electrons problem can be used to build approximations for the kinetic correlation energy functional at large coupling strengths and, more generally, to gain new insight in the problem of describing and understanding strong correlation within Density Functional Theory.
Early-time electron-positron correlation in vacuum pair-production in an external field is investigated. The entangled electron and positron wave functions are obtained analytically in the configuration and momentum spaces. It is shown that, relative to that of the one-dimensional theory, two- and three-dimensional calculations yield enhanced spatial correlation and broadened momentum spectrum. In fact, at early times the electron and positron almost coincide spatially. The correlation also depends on the direction of the applied field. For the spatial correlation, the transverse correlation i…
In this report, we present a deep learning framework termed the Electron Correlation Potential Neural Network (eCPNN) that can learn succinct and compact potential functions. These functions can effectively describe the complex instantaneous spatial correlations among electrons in many--electron atoms. The eCPNN was trained in an unsupervised manner with limited information from Full Configuration Interaction (FCI) one--electron density functions within predefined limits of accuracy. Using the effective correlation potential functions generated by eCPNN, we can predict the total energies of ea…
A technique for measuring photoionization time delays with attosecond precision is combined with calculations of photoionization matrix elements to demonstrate how multi-electron dynamics affect photoionization time delays in carbon dioxide. Electron correlation is observed to affect the time delays through two mechanisms: autoionization of molecular Rydberg states and accelerated escape from a continuum shape resonance.
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 on the N-representability problem of the one-body density matrix for pure states, we propose a way 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 na…
Determination of the path taken by a quantum particle leads to a suppression of interference and to a classical behavior. We employ here a quantum 'which path' detector to perform accurate path determination in a two-path-electron-interferometer; leading to full suppression of the interference. Following the dephasing process we recover the interference by measuring the cross-correlation between the interferometer and detector currents. Under our measurement conditions every interfering electron is dephased by approximately a single electron in the detector - leading to mutual entanglement of …
Computational evidence shows that, when using natural orbitals to study (dynamical and non-dynamical) electron correlation, determinants with an odd number of excitations play a negligible role. Instead, doubly excited determinants rule the rostrum in this kind of configuration interaction calculations. We explain mathematically why it must be so.
扫码添加微信好友，提出您的宝贵建议 👇
💡 备注请填写：网站反馈
发表机构由 AI 从论文文本抽取，如发现错误，欢迎反馈修正建议。