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English

On the resolution of identity Coulomb energy approximation in density functional theory

Published inJournal of molecular structure. Theochem, vol. 501-502, p. 229-239
Publication date2000
Abstract

The Resolution of the Identity approximation for the Coulomb (RI-J) energy in Density Functional Theory improves the computational efficiency of large-scale calculations but requires the use of a second, or “auxiliary” basis set. We examine the performance of some of the existing auxiliary basis sets with a variety of basis sets and molecules. We determine the accuracy of the RI-J approximation for these basis sets and suggest criteria for the selection of combinations of basis set and auxiliary basis set.

Keywords
  • RI-J
  • DFT
  • Coulomb
  • Auxiliary
Research group
Citation (ISO format)
SKYLARIS, Chris-Kriton et al. On the resolution of identity Coulomb energy approximation in density functional theory. In: Journal of molecular structure. Theochem, 2000, vol. 501-502, p. 229–239. doi: 10.1016/S0166-1280(99)00434-0
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ISSN of the journal0166-1280
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