Comparative study of semilocal density functionals on solids and surfaces

被引：11

作者：

Mo, Yuxiang ^{[1
]}

Tian, Guocai ^{[1
,2
]}

Tao, Jianmin ^{[1
]}

机构：

[1] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA

[2] Kunming Univ Sci & Technol, State Key Lab Complex Nonferrous Met Resources Cl, Kunming 650093, Yunnan, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 682卷

基金：

美国国家科学基金会; 中国国家自然科学基金;

关键词：

ELASTIC-CONSTANTS; GRADIENT APPROXIMATION; TEMPERATURE; ENERGY;

D O I：

10.1016/j.cplett.2017.05.057

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：

Recently, Tao and Mo (TM) proposed an accurate nonempirical meta-generalized gradient approximation (meta-GGA). To better understand the performance of this functional, here we make a comparative study of the combinations of the TM exchange part with the original TPSS correlation (TMTPSS) and the modified TPSS correlation (TM) on a variety of solids and surfaces. Specifically, we compare the performance of these two functionals on 22 lattice constants and bulk moduli, 30 band gaps of semiconductors, 7 cohesive energies, and surface exchange-correlation energies of simple metals with r(s) ranging from 2 to 3 bohr. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：38 / 42

页数：5

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