A full‐pivoting algorithm for the Cholesky decomposition of two‐electron repulsion and spin‐orbit coupling integrals
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DOI: 10.1002/jcc.25062
Abstract: A significant reduction in the computational effort for the evaluation of the electronic repulsion integrals (ERI) in ab initio quantum chemistry calculations is obtained by using Cholesky decomposition (CD), a numerical procedure that can remove… read more here.
Keywords: chemistry; two electron; orbit coupling; cholesky decomposition ... See more keywords