Algorithms for calculating the leading quantum electrodynamics P(1/r 3) correction with all-electron molecular explicitly correlated Gaussians

Monika Stanke, Jacek Jurkowski, Ludwik Adamowicz

Research output: Research - peer-reviewArticle

Abstract

Algorithms for calculating the quantum electrodynamics Araki-Sucher correction for n-electron explicitly correlated molecular Gaussian functions with shifted centers are derived and implemented. The algorithms are tested in calculations concerning the H2 molecule and applied in ground-state calculations of LiH and molecules. The implementation will significantly increase the accuracy of the calculations of potential energy surfaces of small diatomic and triatomic molecules and their rovibrational spectra.

LanguageEnglish (US)
Article number065101
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume50
Issue number6
DOIs
StatePublished - Feb 22 2017

Fingerprint

quantum electrodynamics
electrons
molecules
triatomic molecules
diatomic molecules
potential energy
ground state

Keywords

  • molecular quantum electrodynamics
  • QED energy correction
  • quantum chemistry

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics

Cite this

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abstract = "Algorithms for calculating the quantum electrodynamics Araki-Sucher correction for n-electron explicitly correlated molecular Gaussian functions with shifted centers are derived and implemented. The algorithms are tested in calculations concerning the H2 molecule and applied in ground-state calculations of LiH and molecules. The implementation will significantly increase the accuracy of the calculations of potential energy surfaces of small diatomic and triatomic molecules and their rovibrational spectra.",
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