Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 133, Issue 24, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3515479
Keywords
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Funding
- National Institutes of Health [GM084149]
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We extend the Kohn-Sham potential energy expansion (VE) to include variations of the kinetic energy density and use the VE formulation with a 6-31G* basis to perform a Jacob's ladder comparison of small molecule properties using density functionals classified as being either LDA, GGA, or meta-GGA. We show that the VE reproduces standard Kohn-Sham DFT results well if all integrals are performed without further approximation, and there is no substantial improvement in using meta-GGA functionals relative to GGA functionals. The advantages of using GGA versus LDA functionals becomes apparent when modeling hydrogen bonds. We furthermore examine the effect of using integral approximations to compute the zeroth-order energy and first-order matrix elements, and the results suggest that the origin of the short-range repulsive potential within self-consistent charge density-functional tight-binding methods mainly arises from the approximations made to the first-order matrix elements. (C) 2010 American Institute of Physics. [doi:10.1063/1.3515479]
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