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

Australian National University

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

16 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
Externally published	Yes

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@article{9401bf153dc945838133a0ec3e334295,

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",

doi = "10.1039/b910613h",

language = "English",

volume = "11",

pages = "9176--9181",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

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T1 - Resolutions of the Coulomb operator

T2 - Part III. Reduced-rank Schrödinger equations

AU - Limpanuparb, Taweetham

AU - Gill, Peter M.W.

PY - 2009

Y1 - 2009

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.

UR - https://www.scopus.com/pages/publications/70350031053

U2 - 10.1039/b910613h

DO - 10.1039/b910613h

M3 - Article

AN - SCOPUS:70350031053

SN - 1463-9076

VL - 11

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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