The exact Fermi potential yielding the Hartree-Fock electron density from orbital-free density functional theory

被引：14

作者：

Finzel, Kati ^{[1
]}

Ayers, Paul W. ^{[2
]}

机构：

[1] Univ Ghent, Dept Inorgan & Phys Chem, 281 Krijgslaan, B-9000 Ghent, Belgium

[2] McMaster Univ, Dept Chem & Chem Biol, Hamilton, ON L8S 4M1, Canada

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2017年 / 117卷 / 10期

基金：

加拿大自然科学与工程研究理事会;

关键词：

exact exchange potential; orbital-free density functional theory; potential functionals; ENERGY DENSITY; GROUND-STATE; SQUARE-ROOT; EXCHANGE; ATOMS;

D O I：

10.1002/qua.25364

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：

The exact expression for the Fermi potential yielding the Hartree-Fock electron density within an orbital-free density functional formalism is derived. The Fermi potential, which is defined as that part of the potential that depends on the particles' nature, is in this context given as the sum of the Pauli potential and the exchange potential. The exact exchange potential for an orbital-free density functional formalism is shown to be the Slater potential.

引用

页数：4

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