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Reduced scaling in electronic structure calculations using Cholesky decompositions

Repositori DSpace/Manakin

dc.contributor.author	Koch, Henrik
dc.contributor.author	Sánchez de Merás, Alfredo
dc.contributor.author	Bondo Pedersen, Thomas
dc.date.accessioned	2010-07-28T11:48:20Z
dc.date.available	2010-07-28T11:48:20Z
dc.date.issued	2003
dc.identifier.citation	KOCH, Henrik ; SÁNCHEZ DE MERÁS, Alfredo ; BONDO PEDERSEN, Thomas. Reduced scaling in electronic structure calculations using Cholesky decompositions. En: Journal of Chemical Physics, 2003, vol. 118, no. 21	en
dc.identifier.uri	http://hdl.handle.net/10550/16699
dc.description.abstract	We demonstrate that substantial computational savings are attainable in electronic structure calculations using a Cholesky decomposition of the two-electron integral matrix. In most cases, the computational effort involved calculating the Cholesky decomposition is less than the construction of one Fock matrix using a direct O(N2) procedure.	en_US
dc.language.iso	es	en
dc.subject	Molecular electronic states ; Quantum chemistry	en
dc.title	Reduced scaling in electronic structure calculations using Cholesky decompositions	en
dc.type	journal article	es_ES
dc.subject.unesco	UNESCO::FÍSICA::Química física	en
dc.identifier.doi	10.1063/1.1578621	en
dc.identifier.idgrec	005772	en
dc.type.hasVersion	VoR	es_ES
dc.identifier.url	http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000118000021009481000001&idtype=cvips&prog=normal&doi=10.1063/1.1578621	en