van der Waals density functional made accurate

被引:617
作者
Hamada, Ikutaro [1 ,2 ]
机构
[1] Natl Inst Mat Sci, Int Ctr Mat Nanoarchitecton WPI MANA, Tsukuba, Ibaraki 3050044, Japan
[2] Natl Inst Mat Sci, Global Res Ctr Environm & Energy Based Nanomat Sc, Tsukuba, Ibaraki 3050044, Japan
来源
PHYSICAL REVIEW B | 2014年 / 89卷 / 12期
关键词
GENERALIZED GRADIENT APPROXIMATION; AUGMENTED-WAVE METHOD; EXCHANGE ENERGY; BASIS-SET;
D O I
10.1103/PhysRevB.89.121103
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
I propose a van der Waals density functional (vdW-DF) that improves upon the description of energetics and geometries of molecules, solids, and adsorption systems over the original vdW-DF. The functional is based on the nonlocal correlation for the second version of the vdW-DF [Lee et al., Phys. Rev. B 82, 081101(R) (2010)] and an exchange functional that recovers the second-order gradient expansion approximation in the slowly varying limit, while reproducing the large density gradient behavior proposed by Becke [J. Chem. Phys. 85, 7184 (1986)]. A systematic assessment of the proposed functional is presented, which demonstrates the applicability of the proposed vdW-DF to a wide range of systems.
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页数:5
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