Atomic multiplet energies from density functional calculations

Atomic multiplet term energies for d n configurations have been estimated within density functional theory (DFT) exploiting symmetry to the largest possible extent. The electrostatic two-electron integrals, as well as term energies, are expressed in function of only three non-redundant single determ...

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Bibliographic Details
Published inChemical physics letters Vol. 350; no. 1; pp. 147 - 154
Main Authors Mineva, T, Goursot, A, Daul, C
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 14.12.2001
Elsevier Science
Subjects
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Density-functional theory
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Two electron integral
Electron correlations
Electronic structure
Transition elements
Atomic ions
Atoms
Theoretical study
Density functional method
Multiplet state
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Summary:Atomic multiplet term energies for d n configurations have been estimated within density functional theory (DFT) exploiting symmetry to the largest possible extent. The electrostatic two-electron integrals, as well as term energies, are expressed in function of only three non-redundant single determinants (NRSDs), each of them being obtained from density functional calculations. The influence of correlation effects described with a gradient-corrected functional (GGA) is examined and discussed. Comparison with experimental data shows the reliability of this symmetry-based density functional approach.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(01)01264-7