Cusp relations for local strongly decaying properties in electronic systems

Shubin Liu, Robert G. Parr, A. Nagy

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

Several expressions are derived that allow one to evaluate any local property at nuclear cusps in atoms and molecules. Applications of the formulas to the Hartree-Fock density and its derivatives for first- and second-row atoms show agreement with Katos cusp condition. Applications to the exact exchange-only and exchange-correlation energy potential for neutral atoms are given. It is shown that for an atom, the values of Vx(0) and Vxc(0) are both close to the negative of the charge of the nucleus.

Original languageEnglish
Pages (from-to)2645-2651
Number of pages7
JournalPhysical Review A
Volume52
Issue number4
DOIs
Publication statusPublished - 1995

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cusps
electronics
atoms
neutral atoms
potential energy
nuclei
molecules

ASJC Scopus subject areas

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

Cite this

Cusp relations for local strongly decaying properties in electronic systems. / Liu, Shubin; Parr, Robert G.; Nagy, A.

In: Physical Review A, Vol. 52, No. 4, 1995, p. 2645-2651.

Research output: Contribution to journalArticle

Liu, Shubin ; Parr, Robert G. ; Nagy, A. / Cusp relations for local strongly decaying properties in electronic systems. In: Physical Review A. 1995 ; Vol. 52, No. 4. pp. 2645-2651.
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