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

Literature Information

Publication Date 2009-08-14
DOI 10.1039/B910613H
Impact Factor 3.676
Authors

Taweetham Limpanuparb, Peter M. W. Gill


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Abstract

We consider a modified Schrödinger equation wherein the electron-electron repulsion terms rij−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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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