A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Grimme, Stefan; Antony, Jens; Ehrlich, Stephan; Krieg, Helge

doi:10.1063/1.3382344

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A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Shared by NobleBlocks on Apr 16, 2010 • 12:00 AM UTC

Authors:

Stefan Grimme

Jens Antony

Stephan Ehrlich

Abstract

The method of dispersion correction as an add-on to standard Kohn–Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingredients are atom-pairwise specific dispersion coefficients and cutoff radii that ...

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