Local-density-functional approximation for exchange-correlation potential - Application of the self-consistent and statistical exchange-correlation parameters to the calculation of the electron binding energies

R. Gáspár, A. Nagy

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Local exchange-correlation potential has been derived starting from the free electron gas model. Ab initio way of calculating the parameter α of the X α method is presented. Self-consistent and statistical exchange-correlation parameters have been determined. The self-consistent parameters α have been used to calculate the electron binding energies of Neon, Argon and Krypton. We suggest using statistical exchange-correlation parameter in molecular calculations. The statistical exchange-correlation parameter has been applied to study the electron binding energies of the molecules H2O and HF. It is shown that the electron binding energies calculated with the self-consistent and the statistical parameters α show agreement with the experimental values.

Original languageEnglish
Pages (from-to)393-401
Number of pages9
JournalTheoretica chimica acta
Volume72
Issue number5-6
DOIs
Publication statusPublished - Dec 1 1987

Keywords

  • Ab initio SCF parameters α
  • Ab initio statistical parameters α
  • Electron binding energies
  • Local density approximation
  • Transition state method
  • X α method

ASJC Scopus subject areas

  • Chiropractics

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