Spin orbitals and total energy calculated by the Xα method including ab initio self-consistent exchange parameters αSCF

R. Gáspár, A. Nagy

Research output: Contribution to journalArticle

Abstract

A way of calculating ab initio self-consistent exchange parameters in the Xα method is presented. It provides a self-contained theory, having no need of any external parameter. Expectation values of powers of radius and the total energy for some atoms and ions are calculated with this welfconsistent exchange parameter αSCF and compared with results obtained from other Xα calculations and the Hartree-Fock theory. It is pointed out that the Xα results with exchange parameters αSCF are nearly as good as the Hartree-Fock values and the method greatly simplifies the many-body problem.

Original languageEnglish
Pages (from-to)131-137
Number of pages7
JournalActa Physica Hungarica
Volume62
Issue number2-4
DOIs
Publication statusPublished - Oct 1987

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self consistent fields
orbitals
many body problem
energy
radii
atoms
ions

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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Spin orbitals and total energy calculated by the Xα method including ab initio self-consistent exchange parameters αSCF. / Gáspár, R.; Nagy, A.

In: Acta Physica Hungarica, Vol. 62, No. 2-4, 10.1987, p. 131-137.

Research output: Contribution to journalArticle

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