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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 70 (1986), S. 407-419 
    ISSN: 1432-2234
    Keywords: Correlation energy ; Density functional ; First-row atoms ; First-row hydrides ; First-row dimers
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Four density functionals — including that recently introduced by Perdew ((1986) Phys Rev B33: 8822)—are tested for first-row atoms, hydrides and dimers. Calculated contributions of the correlation energy to the ionization potentials and electron affinities of atoms and to the dissociation energies of molecules are compared with “empirical” values which were reevaluated for this purpose. An improvement over Hartree-Fock is found in all cases if the self-interaction or the gradient correction are included in the density functional, although there is a rather large variation in the accuracy of the predictions.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 91 (1995), S. 147-156 
    ISSN: 1432-2234
    Keywords: Density-functional theory ; Multiplets
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary We investigate a simple generalization of the local-spin-density exchange-correlation approximation of density-functional theory from single to multi-determinantal states. The method is explicitly spin independent and trivially preserves multiplet spin degeneracies. Tests on multiplet splittings in a variety of low-lying configurations of first-row atoms and ions are presented.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Theoretica chimica acta 91 (1995), S. 147-156 
    ISSN: 0040-5744
    Keywords: Key words: Density-functional theory ; Multiplets
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  We investigate a simple generalization of the local-spin-density exchange-correlation approximation of density-functional theory from single to multi-determinantal states. The method is explicitly spin independent and trivially preserves multiplet spin degeneracies. Tests on multiplet splittings in a variety of low-lying configurations of first-row atoms and ions are presented.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
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