Exact expressions for the Kohn-Sham exchange-correlation potential in terms of wave-function-based quantities

被引：45
|
作者：
Cuevas-Saavedra, Rogelio [1 ]
Staroverov, Viktor N. [1 ]
机构：
[1] Univ Western Ontario, Dept Chem, London, ON, Canada
来源：
MOLECULAR PHYSICS | 2016年 / 114卷 / 7-8期
基金：
加拿大自然科学与工程研究理事会;
关键词：
Density-functional theory; exchange-correlation potential; reduced density matrices; generalised Fock operator; Dyson orbitals; NATURAL SPIN-ORBITALS; DENSITY-MATRICES; ENERGIES; BEHAVIOR; SCF;
D O I：
10.1080/00268976.2015.1131861
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Several workers have deduced various exact expressions for the Kohn-Sham exchange-correlation potential in terms of quantities computable from the interacting and noninteracting wave functions of the system. We show that all these expressions can be obtained by one general method in which the interacting N-electron wave function is expanded in products of one- and (N - 1)-electron functions. Different expressions correspond to different choices of the latter functions. Our analysis unifies and clarifies the previously proposed exact treatments of the exchange-correlation potential, and suggests new ways of expressing this quantity. [GRAPHICS] .
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页码：1050 / 1058
页数：9
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