van der Waals density functional for solids

被引:65
|
作者
Bjorkman, Torbjorn [1 ]
机构
[1] Aalto Univ, Sch Sci, COMP Ctr Excellence, Dept Appl Phys, Aalto 00076, Finland
基金
芬兰科学院;
关键词
CRYSTAL-STRUCTURES;
D O I
10.1103/PhysRevB.86.165109
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The recent nonlocal correlation functional of Vydrov and van Voorhis [J. Chem. Phys. 133, 244103 (2010)] is investigated and two new versions of the functional are suggested as being appropriate for describing van der Waals interactions in solids. A refitting of the original functional is demonstrated to result in very accurate interlayer binding energies for weakly bonded layered solids. A VV10 functional based on the generalized gradient approximation by Armiento and Mattsson [Phys. Rev. B 72, 085108 (2005)], while performing slightly worse for interlayer binding, is highly successful in describing the equilibrium geometries of both weakly bonded and close packed solids.
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页数:8
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