Ghost- and self-interaction-free ensemble calculations with local exchange-correlation potential for atoms

F. Tasnadi, A. Nagy

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Though the exact ensemble energy functional is free from self-interaction and ghost-interaction (i.e. self-interaction between the elements of the ensemble), approximations generally suffer from both self- and ghost-interactions. Recently, a ghost-interaction-free ensemble Kohn-Sham potential has been proposed. Combining this newly proposed method with the self-interaction-free Perdew-Zunger approximation, now a ghost- and self-interaction-corrected (GSIC) ensemble Kohn-Sham potential is presented. Total ensemble energies and excitation energies are obtained with GSIC local Vosko-Wilk-Nusair exchange-correlation potential for some light atoms.

Original languageEnglish
Pages (from-to)4073-4080
Number of pages8
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume36
Issue number20
DOIs
Publication statusPublished - Oct 28 2003

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ghosts
atoms
interactions
approximation
energy
excitation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physics and Astronomy(all)

Cite this

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abstract = "Though the exact ensemble energy functional is free from self-interaction and ghost-interaction (i.e. self-interaction between the elements of the ensemble), approximations generally suffer from both self- and ghost-interactions. Recently, a ghost-interaction-free ensemble Kohn-Sham potential has been proposed. Combining this newly proposed method with the self-interaction-free Perdew-Zunger approximation, now a ghost- and self-interaction-corrected (GSIC) ensemble Kohn-Sham potential is presented. Total ensemble energies and excitation energies are obtained with GSIC local Vosko-Wilk-Nusair exchange-correlation potential for some light atoms.",
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AU - Nagy, A.

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N2 - Though the exact ensemble energy functional is free from self-interaction and ghost-interaction (i.e. self-interaction between the elements of the ensemble), approximations generally suffer from both self- and ghost-interactions. Recently, a ghost-interaction-free ensemble Kohn-Sham potential has been proposed. Combining this newly proposed method with the self-interaction-free Perdew-Zunger approximation, now a ghost- and self-interaction-corrected (GSIC) ensemble Kohn-Sham potential is presented. Total ensemble energies and excitation energies are obtained with GSIC local Vosko-Wilk-Nusair exchange-correlation potential for some light atoms.

AB - Though the exact ensemble energy functional is free from self-interaction and ghost-interaction (i.e. self-interaction between the elements of the ensemble), approximations generally suffer from both self- and ghost-interactions. Recently, a ghost-interaction-free ensemble Kohn-Sham potential has been proposed. Combining this newly proposed method with the self-interaction-free Perdew-Zunger approximation, now a ghost- and self-interaction-corrected (GSIC) ensemble Kohn-Sham potential is presented. Total ensemble energies and excitation energies are obtained with GSIC local Vosko-Wilk-Nusair exchange-correlation potential for some light atoms.

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