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
Online-Zugang:	Volltext
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