Testing several recent van der Waals density functionals for layered structures

被引：144

作者：

Bjorkman, Torbjorn ^{[1
]}

机构：

[1] Aalto Univ, Sch Sci, Dept Appl Phys, COMP Ctr Excellence, Aalto 00076, Finland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 07期

基金：

芬兰科学院;

关键词：

GENERALIZED GRADIENT APPROXIMATION; INITIO MOLECULAR-DYNAMICS;

D O I：

10.1063/1.4893329

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：

Six recently developed exchange functionals for pairing with two different versions of van der Waals density functionals (vdW-DF) are tested for weakly bonded solids. The test, using 26 layered weakly bonded compounds, benchmarks the lattice constants against experimental data and the interlayer binding energies against reference data from the random-phase approximation (RPA). The investigated functionals tend to give interlayer binding energies higher than the RPA benchmark, and the overall performance for lattice constants is good. The exchange functionals optB86b and cx13 paired with the original vdW-DF and the B86R functional paired with vdW-DF2 are found to give particularly good results for equilibrium geometries. (C) 2014 AIP Publishing LLC.

引用

页数：6

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