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Phys. Rev. A 73, 012510 (2006) [5 pages]

Proposal for a modified Møller-Plesset perturbation theory

Alejandro Cabo,1 Francisco Claro,2 Eduardo Menéndez-Proupin,3 Norge Cruz-Hernández,4 and Javier Fernández-Sanz4
1Grupo de Física Teórica, Instituto de Cibernética, Matematica y Física, Calle E, No. 309, Vedado, La Habana, Cuba
2Facultad de Física, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860 Santiago, Chile
3Departamento de Física, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, 780-0024 Ñuñoa, Santiago, Chile
4Facultad de Química, Departamento de Química Física, Universidad de Sevilla, E-41012 Sevilla, Spain

Received 2 June 2005; published 23 January 2006

A modified version of the Møller-Plesset approach for obtaining the correlation energy associated with a Hartree-Fock ground state is proposed. The method is tested in a model of interacting fermions that allows for an exact solution. Using up to third order terms improved results are obtained, even in the limit of loosely bound particles. Tested in molecules as well, the modified method appears to give improved results in symmetric systems.

©2006 The American Physical Society

URL: http://link.aps.org/doi/10.1103/PhysRevA.73.012510
DOI: 10.1103/PhysRevA.73.012510
PACS: 31.15.Md; 03.65.Ge; 31.25.-v; 02.70.-c
  • 31.15.Md
    Perturbation theory (atoms and molecules)
  • 03.65.Ge
    Solutions of wave equations: bound states in quantum mechanics
  • 31.25.-v
    Electron correlation calculations for atoms and molecules
  • 02.70.-c
    Computational techniques
  • YEAR: 2006
KEYWORDS: perturbation theory, electron correlations, HF calculations, ground states, fermion systems

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