Cholesky decomposition of the two-electron integrals was used for analyzing the linear response function at the CC2 level of theory. The large-scale applicability of the Cholesky-based algorithm was demonstrated by calculating the electric dipole polarizabilities. The algorithm was found to be well suited for large-scale applications by reducing storage demands and computational effort withour sacrificing accuracy compared to the conventional model. Through the decomposition threshold, the errors introduced by the Cholesky representation of two-electron integrals were controllable.

Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using cholesky decompositions

Koch, Henrik
2004

Abstract

Cholesky decomposition of the two-electron integrals was used for analyzing the linear response function at the CC2 level of theory. The large-scale applicability of the Cholesky-based algorithm was demonstrated by calculating the electric dipole polarizabilities. The algorithm was found to be well suited for large-scale applications by reducing storage demands and computational effort withour sacrificing accuracy compared to the conventional model. Through the decomposition threshold, the errors introduced by the Cholesky representation of two-electron integrals were controllable.
2004
Physics and Astronomy (all); Physical and Theoretical Chemistry
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/69968
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