A Simple Approximation for the Pauli Potential Yielding Self-Consistent Electron Densities Exhibiting Proper Atomic Shell Structure

被引：23

作者：

Finzel, Kati ^{[1
]}

机构：

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

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2015年 / 115卷 / 23期

关键词：

orbital-free density-functional theory; atomic shell structure; self-consistent electron densities; Pauli potential; shell structure-based functionals; QUANTUM CORRECTIONS; FUNCTIONALS; LOCALIZATION; POSITION;

D O I：

10.1002/qua.24986

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：

A simple approximation for the Pauli potential for the groundstate of atomic systems is given, which in connection with Hohenberg-Kohn variational procedure yields self-consistent electron densities exhibiting proper atomic shell structure. (C) 2015 Wiley Periodicals, Inc.

引用

页码：1629 / 1634

页数：6

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