期刊
PHYSICAL REVIEW B
卷 89, 期 12, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.121103
关键词
-
资金
- World Premier International Research Center Initiative (WPI), MEXT, Japan
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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