Ground- and excited-state cusp conditions for the electron density

A. Nagy, K. D. Sen

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

Cusp conditions for the wave function and electron density of the ground and excited states of atoms, ions and molecules were derived. The total energy was represented in terms of electronic potential an density term defined at the nucleus. A relationship for the density and its second and third derivatives at the nucleus was derived. The linear term in the expansion of the Kohn-Sham potential, classical Coulomb and exchange correlation potentials around a nucleus was found to be equal to zero.

Original languageEnglish
Pages (from-to)6300-6308
Number of pages9
JournalThe Journal of Chemical Physics
Volume115
Issue number14
DOIs
Publication statusPublished - Oct 8 2001

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Wave functions
cusps
Excited states
Ground state
Carrier concentration
Ions
Derivatives
Atoms
Molecules
nuclei
ground state
excitation
wave functions
expansion
electronics
atoms
molecules
ions
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ground- and excited-state cusp conditions for the electron density. / Nagy, A.; Sen, K. D.

In: The Journal of Chemical Physics, Vol. 115, No. 14, 08.10.2001, p. 6300-6308.

Research output: Contribution to journalArticle

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