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
收藏
页码：38 / 42
页数：5
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