Reduced scaling in electronic structure calculations using Cholesky decompositions
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Reduced scaling in electronic structure calculations using Cholesky decompositions

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Reduced scaling in electronic structure calculations using Cholesky decompositions

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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.uri http://hdl.handle.net/10550/16699
dc.language.iso es en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000118000021009481000001&idtype=cvips&prog=normal&doi=10.1063/1.1578621 en
dc.source 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.subject Molecular electronic states ; Quantum chemistry en
dc.title Reduced scaling in electronic structure calculations using Cholesky decompositions en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.1578621 en
dc.description.abstractenglish 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
dc.description.private Alfredo.Sanchez@uv.es en
dc.identifier.idgrec 005772 en

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