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



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



Physical Chemistry Chemical Physics 11(40): 9176-9181



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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Accession: 055523213

Download citation: RISBibTeXText

PMID: 19812838

DOI: 10.1039/b910613h


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