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

Taweetham Limpanuparb; Peter M.W. Gill

doi:10.1039/b910613h

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

Taweetham Limpanuparb, Peter M.W. Gill

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	9176-9181
Number of pages	6
Journal	Physical Chemistry Chemical Physics
Volume	11
Issue number	40
DOIs	https://doi.org/10.1039/b910613h
Publication status	Published - 2009

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title = "Resolutions of the Coulomb operator: Part III. Reduced-rank Schr{\"o}dinger equations",

abstract = "We consider a modified Schr{\"o}dinger 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 M{\o}ller-Plesset, and configuration interaction levels show that the solutions of the resulting reduced-rank Schr{\"o}dinger equations converge rapidly, and that even low-rank approximations can yield energies with chemical accuracy.",

author = "Taweetham Limpanuparb and Gill, {Peter M.W.}",

year = "2009",

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AU - Limpanuparb, Taweetham

AU - Gill, Peter M.W.

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N2 - 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.

AB - 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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U2 - 10.1039/b910613h

DO - 10.1039/b910613h

M3 - Article

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SP - 9176

EP - 9181

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 40

ER -

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

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