Approximating the Pauli Potential in Bound Coulomb Systems

被引：18

作者：

Finzel, Kati ^{[1
]}

机构：

[1] Linkoping Univ, Dept Phys Chem & Biol IFM, S-58183 Linkoping, Sweden

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2016年 / 116卷 / 16期

关键词：

atomic shell structure; Pauli potential; KINETIC-ENERGY DENSITY; ATOMIC SHELL STRUCTURE; ELECTRON-DENSITY; QUANTUM CORRECTIONS; GROUND-STATE; SQUARE-ROOT; FUNCTIONALS; MOLECULES; EXCHANGE; SPACE;

D O I：

10.1002/qua.25169

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：

It is shown that the Pauli potential in bound Coulomb systems can in good approximation be composed from the corresponding atomic fragments. This provides a simple and fast procedure how to generate the Pauli potential in bound systems, which is needed to perform an orbital-free density functional calculation. The method is applicable to molecules and solids. (c) 2016 Wiley Periodicals, Inc.

引用

页码：1261 / 1266

页数：6

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