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An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

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Neese,  Frank
Research Department Wieghardt, Max Planck Institute for Radiation Chemistry, Max Planck Society;

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Citation

Neese, F. (2003). An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix. Journal of Computational Chemistry, 24(14), 1740-1747. doi:10.1002/jcc.10318.


Cite as: http://hdl.handle.net/21.11116/0000-0008-10BB-3
Abstract
A straightforward modification of the resolution of the identity (RI) approximation to the Coulomb interaction is described. In the limit of basis sets that are dominated by high angular momentum functions the observed speedups in realistic test systems reach a factor of 2 compared to the standard RI algorithm, and a factor of up to 300 compared to the standard algorithm to form the Coulomb matrix. More moderate savings on the order of 0–20% are obtained for the more commonly used smaller basis sets. A series of test calculations is reported to illustrate the efficiency of the algorithm.