An algorithm for the efficient evaluation of two-electron repulsion integrals over contracted Gaussian-type basis functions
2012 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 137, no 23, 234105- p.Article in journal (Refereed) Published
A new algorithm for the evaluation of two-electron repulsion integrals optimized for high contraction degrees is derived. Both the segmented and general contraction versions of the algorithm show significant theoretical performance gains over the asymptotically fastest algorithms published in the literature so far. A preliminary implementation of the algorithm shows good agreement with the theoretical results and demonstrates substantial average speedups in the evaluation of two-electron repulsion integrals over commonly used basis sets with varying degrees of contraction with respect to a mature, highly optimized quantum chemical code.
Place, publisher, year, edition, pages
2012. Vol. 137, no 23, 234105- p.
chemistry computing, electric potential, integration, numerical analysis, potential energy functions, quantum chemistry
Physical Sciences Chemical Sciences
IdentifiersURN: urn:nbn:se:kth:diva-116652DOI: 10.1063/1.4769730ISI: 000312780300007ScopusID: 2-s2.0-84871955075OAI: oai:DiVA.org:kth-116652DiVA: diva2:600026
FunderSwedish e‐Science Research Center
QC 201301232013-01-232013-01-222014-08-26Bibliographically approved