Variational second-order Moller-Plesset theory based on the Luttinger-Ward functional

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Abstract

In recent years there have been some rather successful applications of a new variational technique for calculating the total energies of electronic systems. The new method is based on many-body perturbation theory and uses the one-electron Green function as the basic "variable" rather than the wave function of traditional variational calculations. It is the purpose of the present work to promote the new methods within the realm of traditional theoretical chemistry by demonstrating their utility for calculating the correlation energies of a number of atoms at a level corresponding to second-order Moller-Plesset perturbation theory. The generalization to any desired order of perturbation theory is not hard to accomplish. (C) 2004 American Institute of Physics.

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Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Den kondenserade materiens fysik
Originalspråkengelska
Sidor (från-till)6826-6831
TidskriftJournal of Chemical Physics
Volym120
Utgivningsnummer15
StatusPublished - 2004
PublikationskategoriForskning
Peer review utfördJa