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An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
Author(s) -
Neese Frank
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10318
Subject(s) - coulomb , series (stratigraphy) , matrix (chemical analysis) , limit (mathematics) , identity (music) , resolution (logic) , angular momentum , basis (linear algebra) , mathematics , identity matrix , eigenvalues and eigenvectors , physics , algorithm , quantum mechanics , mathematical analysis , chemistry , computer science , geometry , paleontology , chromatography , artificial intelligence , acoustics , biology , electron
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. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1740–1747, 2003