强关联多电子系统中交换关联空穴的Copula方法

IF 1.2 4区 化学 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Chinese Journal of Chemical Physics Pub Date : 2022-10-26 DOI:10.1063/1674-0068/cjcp2210154
Jingchun Wang, Yutong Su, Haoyang Cheng, Yao Wang, R. Xu
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引用次数: 0

摘要

电子关联是许多电子系统中的一个基本主题。为了表征这种相关性,可以引入交换相关性洞的概念。在本文中,我们首先简要回顾了它的定义以及与电子密度和双子密度的关系,然后讨论了它们与概率论和统计学中的copula函数的密切关系。然后,我们提出了一种基于copula的方法来根据电子密度估计交换相关空穴。预计所提出的方案将成为未来发展强相关电子结构计算的一个有希望的组成部分。
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Copula approach to exchange-correlation hole in many-electron systems with strong correlations
Electronic correlation is a fundamental topic in many-electron systems. To characterize this correlation, one may introduce the concept of exchange-correlation hole. In this paper, we first briefly revisit its definition and relation to electron and geminal densities, followed by their intimate relations to copula functions in probability theory and statistics. We then propose a copula-based approach to estimate the exchange-correlation hole from the electron density. It is anticipated that the proposed scheme would become a promising ingredient towards the future development of strongly correlated electronic structure calculations.
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来源期刊
Chinese Journal of Chemical Physics
Chinese Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
1.90
自引率
10.00%
发文量
2763
审稿时长
3 months
期刊介绍: Chinese Journal of Chemical Physics (CJCP) aims to bridge atomic and molecular level research in broad scope for disciplines in chemistry, physics, material science and life sciences, including the following: Theoretical Methods, Algorithms, Statistical and Quantum Chemistry Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, Photochemistry Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation Processes Surfaces, Interfaces, Single Molecules, Materials and Nanosciences Polymers, Biopolymers, and Complex Systems Other related topics
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