Modeling the Pauli potential in the pair density functional theory

C. Amovilli, Á Nagy

Research output: Article

4 Citations (Scopus)


In the ground state the pair density can be determined by solving a single auxiliary equation of a two-particle problem. A novel method for determining the Pauli potential entering this equation is presented and, starting from a reliable description of the pair density, an analytical expression is derived for atomic systems. Test calculations are presented for Be and isoelectronic C2+ and O4+ ions.

Original languageEnglish
Article number204108
JournalJournal of Chemical Physics
Issue number20
Publication statusPublished - dec. 10 2008

ASJC Scopus subject areas

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

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