Jingchun Wang, Yutong Su, Haoyang Cheng, Yao Wang, R. Xu
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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.
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