Implementation and Assessment of a Simple Nonlocal van der Waals Density Functional
作者： Oleg A. Vydrov , Troy Van Voorhis
DOI: 10.1063/1.3398840
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摘要: Recently we developed a nonlocal van der Waals density functional (VV09) that has simple and well-behaved analytic form. In this article, report self-consistent implementation of VV09 with an atom-centered basis set. We compute binding energies for diverse benchmark set find performs well in combination Hartree–Fock exchange. compare its precursor, discuss likely sources inaccuracies both models, identify some aspects the methodology where further refinements are desirable.
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sci-hub.se 参考文章(42)
Gustavo E. Scuseria, Gernot Frenking, Kwang S. Kim, Clifford E. Dykstra, Theory and applications of computational chemistry : the first forty years Elsevier. ,(2005)
S. Kurth, M.A.L. Marques, E.K.U. Gross, Density-Functional Theory Reference Module in Materials Science and Materials Engineering#R##N#Encyclopedia of Condensed Matter Physics. pp. 395- 402 ,(2005) , 10.1016/B0-12-369401-9/00445-9
Huy-Viet Nguyen, Giulia Galli, A first-principles study of weakly bound molecules using exact exchange and the random phase approximation. Journal of Chemical Physics. ,vol. 132, pp. 044109- 044109 ,(2010) , 10.1063/1.3299247
Petr Jurečka, Jiří Černý, Pavel Hobza, Dennis R. Salahub, Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations Journal of Computational Chemistry. ,vol. 28, pp. 555- 569 ,(2007) , 10.1002/JCC.20570
Filipp Furche, Developing the random phase approximation into a practical post-Kohn–Sham correlation model Journal of Chemical Physics. ,vol. 129, pp. 114105- 114105 ,(2008) , 10.1063/1.2977789
Peter M.W Gill, Benny G Johnson, John A Pople, A standard grid for density functional calculations Chemical Physics Letters. ,vol. 209, pp. 506- 512 ,(1993) , 10.1016/0009-2614(93)80125-9
C. David Sherrill, Tait Takatani, Edward G. Hohenstein, An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S† Journal of Physical Chemistry A. ,vol. 113, pp. 10146- 10159 ,(2009) , 10.1021/JP9034375
A. D. Becke, A multicenter numerical integration scheme for polyatomic molecules Journal of Chemical Physics. ,vol. 88, pp. 2547- 2553 ,(1988) , 10.1063/1.454033
M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, B. I. Lundqvist, Erratum: Van der Waals Density Functional for General Geometries [Phys. Rev. Lett. 92, 246401 (2004)] Physical Review Letters. ,vol. 95, pp. 109902- ,(2005) , 10.1103/PHYSREVLETT.95.109902
M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, B. I. Lundqvist, Van der Waals Density Functional for General Geometries Physical Review Letters. ,vol. 92, pp. 246401- ,(2004) , 10.1103/PHYSREVLETT.92.246401