DFT in a nutshell

被引：172

作者：

Burke, Kieron ^{[1
,2
]}

Wagner, Lucas O. ^{[1
,2
]}

机构：

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

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

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2013年 / 113卷 / 02期

关键词：

density functional theory; electronic structure; local density approximation; DENSITY FUNCTIONALS; EXCHANGE; ACCURATE; APPROXIMATION;

D O I：

10.1002/qua.24259

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 purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not). The complete newcomer should find it orients them well, while even longtime users and aficionados might find something new outside their area. Important questions varying in difficulty and effort are posed in the text, and are answered in the Supporting Information. (C) 2012 Wiley Periodicals, Inc.

引用

页码：96 / 101

页数：6

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