Impact of electron-electron cusp on configuration interaction energies

David Prendergast; M. Nolan; Claudia Filippi; Stephen Fahy; J. C. Greer

doi:10.1063/1.1383585

Impact of electron-electron cusp on configuration interaction energies

David Prendergast, M. Nolan, Claudia Filippi, Stephen Fahy, J. C. Greer

Research output: Journal Publication › Article › peer-review

40 Citations (Scopus)

Abstract

The effect of the electron cusp on the convergence of the energy for configuration interaction (CI) wave functions was directly explored. For this purpose, a fictitious electron-electron interaction that does not diverge at electron coalescences and has smooth many-body eigenfunctions was introduced. The observations indicate that the electron cusp is not a limiting factor in calculating correlation effects with configuration interaction methods at the mHartree level of accuracy.

Original language	English
Pages (from-to)	1626-1634
Number of pages	9
Journal	Journal of Chemical Physics
Volume	115
Issue number	4
DOIs	https://doi.org/10.1063/1.1383585
Publication status	Published - 22 Jul 2001
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1383585

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abstract = "The effect of the electron cusp on the convergence of the energy for configuration interaction (CI) wave functions was directly explored. For this purpose, a fictitious electron-electron interaction that does not diverge at electron coalescences and has smooth many-body eigenfunctions was introduced. The observations indicate that the electron cusp is not a limiting factor in calculating correlation effects with configuration interaction methods at the mHartree level of accuracy.",

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AU - Prendergast, David

AU - Nolan, M.

AU - Filippi, Claudia

AU - Fahy, Stephen

AU - Greer, J. C.

PY - 2001/7/22

Y1 - 2001/7/22

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AB - The effect of the electron cusp on the convergence of the energy for configuration interaction (CI) wave functions was directly explored. For this purpose, a fictitious electron-electron interaction that does not diverge at electron coalescences and has smooth many-body eigenfunctions was introduced. The observations indicate that the electron cusp is not a limiting factor in calculating correlation effects with configuration interaction methods at the mHartree level of accuracy.

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DO - 10.1063/1.1383585

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Impact of electron-electron cusp on configuration interaction energies

Abstract

ASJC Scopus subject areas

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