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

Skylaris, C.-K., Gaglairdi, L., Handy, N.C., Ioannou, A.G., Spencer, S. and Willetts, A. (2000) On the resolution of identity Coulomb energy approximation in density functional theory. Journal of Molecular Structure: THEOCHEM, 501-502, 229-239. (doi:10.1016/S0166-1280(99)00434-0).

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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Contributors

Author: C.-K. Skylaris

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