Conditional probability density functional theory

被引：5

作者：

Pederson, Ryan ^{[1
]}

Chen, Jielun ^{[1
]}

White, Steven R. ^{[1
]}

Burke, Kieron ^{[1
,2
]}

机构：

[1] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA

[2] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA

来源：

PHYSICAL REVIEW B | 2022年 / 105卷 / 24期

关键词：

TOP PAIR-DENSITY; ASYMPTOTIC-BEHAVIOR; EXCHANGE; ENERGY; SYSTEMS; MATRICES;

D O I：

10.1103/PhysRevB.105.245138

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present conditional probability (CP) density functional theory (DFT) as a formally exact theory. In essence, CP-DFT determines the ground-state energy of a system by finding the CP density from a series of independent Kohn-Sham (KS) DFT calculations. By directly calculating CP densities, we bypass the need for an approximate XC energy functional. In this paper we discuss and derive several key properties of the CP density and corresponding CP-KS potential. Illustrative examples are used throughout to help guide the reader through the various concepts and theory presented. We explore a suitable CP-DFT approximation and discuss exact conditions, limitations, and results for selected examples.

引用

页数：16

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