Optimized partitioning in PT

Application for the equation of motion describing ionization processes

Research output: Contribution to journalArticle

2 Citations (Scopus)

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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Equations of motion
Ionization
equations of motion
ionization
Ionization potential
ionization potentials
Mathematical operators
operators
optimization
energy

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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title = "Optimized partitioning in PT: Application for the equation of motion describing ionization processes",
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.",
keywords = "Equation of motion, Ionization potentials, Optimal partitioning, Perturbation theory",
author = "A. Szabados and P. Surj{\'a}n",
year = "2003",
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language = "English",
volume = "92",
pages = "160--167",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "John Wiley and Sons Inc.",
number = "2 SPEC.",

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AU - Surján, P.

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KW - Ionization potentials

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