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

Authors
Journal
Journal of Molecular Structure THEOCHEM
0166-1280
Publisher
Elsevier
Publication Date
Identifiers
DOI: 10.1016/s0166-1280(99)00434-0
Keywords
  • Ri-J
  • Dft
  • Coulomb
  • Auxiliary
Disciplines
  • Computer Science

Abstract

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.

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