Resolutions of the Coulomb operator

Taweetham Limpanuparb; Peter M. W. Gill

doi:10.1039/B910613H

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Physical Chemistry Chemical Physics

Issue 40, 2009

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Resolutions of the Coulomb operator
Part III. Reduced-rank Schrödinger equations

Taweetham Limpanuparb and Peter M. W. Gill

Phys. Chem. Chem. Phys., 2009, 11, 9176-9181

DOI: 10.1039/B910613H
Received 29 May 2009, Accepted 13 Jul 2009
First published on the web 14 Aug 2009

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Abstract
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We consider a modified Schrödinger equation wherein the electron-electron repulsion terms r_ij⁻¹ are approximated by truncated one-particle resolutions. Numerical results for the He atom and H₂ molecule at the Hartree–Fock, second-order Møller–Plesset, and configuration interaction levels show that the solutions of the resulting reduced-rank Schrödinger equations converge rapidly, and that even low-rank approximations can yield energies with chemical accuracy.

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Auxiliary integrals in the R = 0 case
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Part III. Reduced-rank Schrödinger equations

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Physical Chemistry Chemical Physics

Resolutions of the Coulomb operatorPart III. Reduced-rank Schrödinger equations

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Resolutions of the Coulomb operator
Part III. Reduced-rank Schrödinger equations