Singularities of Møller-Plesset energy functions

Alexey V. Sergeev, David Z. Goodson

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

The convergence behavior of Møller-Plesset (MP) perturbation series is governed by the singularity structure of the energy, with the energy treated as a function of the perturbation parameter. Singularity locations, determined from quadratic approximant analysis of high-order series, are presented for a variety of atoms and small molecules. These results can be used as benchmarks for understanding the convergence of low-order methods such as MP4 and for developing and testing summation methods that model the singularity structure. The positions and types of singularities confirm previous qualitative predictions based on functional analysis of the Schrödinger equation.

Original languageEnglish
Article number094111
JournalJournal of Chemical Physics
Volume124
Issue number9
DOIs
Publication statusPublished - 2006
Externally publishedYes

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Functional analysis
Atoms
Molecules
Testing
functional analysis
perturbation
energy
predictions
atoms
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Singularities of Møller-Plesset energy functions. / Sergeev, Alexey V.; Goodson, David Z.

In: Journal of Chemical Physics, Vol. 124, No. 9, 094111, 2006.

Research output: Contribution to journalArticle

Sergeev, Alexey V. ; Goodson, David Z. / Singularities of Møller-Plesset energy functions. In: Journal of Chemical Physics. 2006 ; Vol. 124, No. 9.
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