Application of the Cauchy integral formula as a tool of analytic continuation for the resummation of divergent perturbation series

Zsuzsanna Mihálka, A. Szabados, Péter R. Surján

Research output: Article

Abstract

Previous attempts to the resummation of divergent power series by means of analytic continuation are improved applying the Cauchy integral formula for complex functions. The idea is tested on divergent Møller-Plesset perturbation expansions of the electron correlation energy. In particular, the potential curve of the LiH molecule is computed from single reference MPn results which are divergent for bond distances larger than 3.6 Å. Preliminary results for the Hartree-Fock molecule are also tabulated.

Original languageEnglish
Article number031101
JournalJournal of Chemical Physics
Volume150
Issue number3
DOIs
Publication statusPublished - jan. 21 2019

Fingerprint

Cauchy integral formula
Electron correlations
perturbation
Molecules
power series
molecules
expansion
curves
electrons
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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abstract = "Previous attempts to the resummation of divergent power series by means of analytic continuation are improved applying the Cauchy integral formula for complex functions. The idea is tested on divergent M{\o}ller-Plesset perturbation expansions of the electron correlation energy. In particular, the potential curve of the LiH molecule is computed from single reference MPn results which are divergent for bond distances larger than 3.6 {\AA}. Preliminary results for the Hartree-Fock molecule are also tabulated.",
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