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  • 1985-1989  (1)
  • 1975-1979  (1)
  • Atomic, Molecular and Optical Physics  (1)
  • Correlation energy  (1)
Source
Material
Years
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    An application of correlation energy density functionals to atoms and molecules (1986)
    Springer
    Theoretical chemistry accounts 70 (1986), S. 407-419 
    Details
    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
    URL: http://dx.doi.org/10.1007/BF00531922
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Hartree-Fock calculation of cohesive energies and equilibrium lattice constants for solid Li and Be (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 775-787 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is described for calculating cohesive energies of solids in the single-determinant approximation including the full Hartree-Fock exchange. The method involves (1) the construction of a rapidly convergent series in vectors of the direct and reciprocal lattice for the Fock matrix, (2) a decoupling procedure for the k-dependence of the Fock matrix, which works even in the case of strong interatomic overlap. An application to Li and Be is given. Agreement with experiment to 10% is achieved for the cohesive energies and to 5% for the equilibrium lattice constants.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090503
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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