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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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	Koch, Henrik; Sánchez de Merás, Alfredo; Bondo Pedersen, Thomas
	xmlui.dri2xhtml.METS-1.0.item-type xmlui.dri2xhtml.METS-1.0.item-type-articulo xmlui.dri2xhtml.METS-1.0.item-type-publicadoDate2003
	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.... xmlui.dri2xhtml.METS-1.0.item-leermas [-] 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.
	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
	http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000118000021009481000001&idtype=cvips&prog=normal&doi=10.1063/1.1578621

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