Study of subspace density functional theory application of LSDA to excited states of atoms

F. Tasnádi, A. Nagy

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Applicability of the subspace density functional theory (SDFT) for calculation of excitation energies of atoms is studied. In the SDFT the subspace construction gives the opportunity to perform calculations with the standard ground-state potentials or make a distinction between the subspaces with different quantum numbers (L and S), using special potentials depending on the quantum numbers. Theophiliou and Papaconstantinou gave a spin-indexed version of the local von Barth-Hedin potential to treat singlet and triplet states. In this article we study the same spin-indexed potential for atoms having multiplet structure and compare the results with the values obtained in calculations using the ground-state version of the von Barth-Hedin potential.

Original languageEnglish
Pages (from-to)234-238
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume92
Issue number2 SPEC.
DOIs
Publication statusPublished - Mar 15 2003

Fingerprint

Excited states
Density functional theory
density functional theory
Atoms
Ground state
excitation
atoms
Excitation energy
quantum numbers
ground state
atomic energy levels
fine structure
energy

Keywords

  • Excitation energies
  • Spin-indexed exchange correlation potential
  • Subspace density functional theory
  • Subspace von Barth-Hedin potential

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Study of subspace density functional theory application of LSDA to excited states of atoms. / Tasnádi, F.; Nagy, A.

In: International Journal of Quantum Chemistry, Vol. 92, No. 2 SPEC., 15.03.2003, p. 234-238.

Research output: Contribution to journalArticle

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