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 |
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Hauptverfasser: | , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.1578621 |