One-body potential theory in terms of the phase of wave functions for the ground state of the Be atom

A. Nagy, N. H. March

Research output: Contribution to journalArticle

59 Citations (Scopus)

Abstract

From the work of Slater, which was formally completed by Kohn and Sham, a one-body potential V(r) can be constructed which will generate the ground-state density n(r) of a spherically symmetrical atomic charge cloud. For the case of the Be atom, the 1s and 2s wave functions are written in terms of the density amplitude [n(r)]1/2 and a common phase angle. It is then shown that V(r) can be characterized solely by this phase angle, and this motivates the setting up of a variational principle only in terms of the phase. As an illustration of the method, the Hartree-Fock ground-state density HF(r) is employed to numerically calculate HF(r), which is then used to calculate VHF(r). This provides the practical completion of Slaters proposal for treating exchange for Be. The effect of electron correlation on V(r) is finally estimated using a correlated wave function for Be due to Bunge.

Original languageEnglish
Pages (from-to)5512-5514
Number of pages3
JournalPhysical Review A
Volume39
Issue number11
DOIs
Publication statusPublished - 1989

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potential theory
wave functions
ground state
phase shift
atoms
variational principles
proposals
electrons

ASJC Scopus subject areas

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

Cite this

One-body potential theory in terms of the phase of wave functions for the ground state of the Be atom. / Nagy, A.; March, N. H.

In: Physical Review A, Vol. 39, No. 11, 1989, p. 5512-5514.

Research output: Contribution to journalArticle

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