Optimized partitioning in PT: Application for the equation of motion describing ionization processes

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Abstract

In computing ionization potentials via perturbative solution of the equation of motion for the ionization operator, we apply the technique of "partitioning optimization" elaborated recently for the calculation of correlation energy. Sample calculations indicate that second-order results may improve if the partitioning is optimized.

Original languageEnglish
Pages (from-to)160-167
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume92
Issue number2 SPEC.
DOIs
Publication statusPublished - Mar 15 2003

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Keywords

  • Equation of motion
  • Ionization potentials
  • Optimal partitioning
  • Perturbation theory

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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