Reduced scaling in electronic structure calculations using Cholesky decompositions

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 F...

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Veröffentlicht in:The Journal of chemical physics 2003-06, Vol.118 (21), p.9481-9484
Hauptverfasser: Koch, Henrik, Sánchez de Merás, Alfredo, Pedersen, Thomas Bondo
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1578621