---
res:
bibo_abstract:
- We studied several exchange-only and exchange-correlation energy density functionals
in numerical, i.e., basis-set-free, nonrelativistic Kohn-Sham calculations for
closed-shell IS states of atoms and atomic ions with N electrons, where 2 less
than or equal to N less than or equal to 120. Accurate total energies are presented
to serve as reference data for algebraic approaches, as do the numerical Hartree-Fock
results, which are also provided. Gradient-corrected exchange-only functionals
considerably improve the total energies obtained from the usual local density
approximation, when compared to the Hartree-Fock results. Such an improvement
due to gradient corrections is not seen in general for highest orbital energies,
neither for exchange-only results (to be compared with Hartree-Fock results),
nor for exchange-correlation results (to be compared with experimental ionization
energies). (C) 2001 John Wiley & Sons, Inc.@eng
bibo_authorlist:
- autoren_ansetzung:
- Andrae, Dirk
- Andrae
- Dirk Andrae
- Andrae, D
- Andrae, D.
- D Andrae
- D. Andrae
foaf_Person:
foaf_givenName: Dirk
foaf_name: Andrae, Dirk
foaf_surname: Andrae
foaf_workInfoHomepage: http://www.librecat.org/personId=20327
- autoren_ansetzung:
- Brodbeck, R
- Brodbeck
- R Brodbeck
- Brodbeck, R
- Brodbeck, R.
- R Brodbeck
- R. Brodbeck
foaf_Person:
foaf_givenName: R
foaf_name: Brodbeck, R
foaf_surname: Brodbeck
- autoren_ansetzung:
- Hinze, J
- Hinze
- J Hinze
- Hinze, J
- Hinze, J.
- J Hinze
- J. Hinze
foaf_Person:
foaf_givenName: J
foaf_name: Hinze, J
foaf_surname: Hinze
bibo_doi: 10.1002/qua.1043
bibo_issue: '5'
bibo_volume: '82'
dct_date: 2001^xs_gYear
dct_identifier:
- UT:000168294800003
dct_isPartOf:
- http://id.crossref.org/issn/0020-7608
- http://id.crossref.org/issn/1097-461X
dct_language: eng
dct_publisher: JOHN WILEY & SONS INC@
dct_subject:
- nonrelativistic density functional theory
- Kohn-Sham calculations
- exchange-only energy functionals
- exchange-correlation energy functionals
- finite difference method
- numerical self-consistent
dct_title: Examination of several density functionals in numerical Kohn-Sham calculations
for atoms@
...