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  • Atomic, Molecular and Optical Physics  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Quadrupole and octupole Cauchy moments of the atoms through argon (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 449-461 
    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: Quadrupole and octupole Cauchy moments of the atoms through argon are calculated using the hydrodynamic formulation of time-dependent Kohn-Sham theory. The exchange-correlation energy density functional is approximated by a gradient expansion for atoms that has an explicit dependence upon the number of electrons. The first-order corrections to the Kohn-Sham amplitudes and phases are found by seeking variational solutions of the derived sequential set of functionals. The trial functions employed contain both linear and nonlinear variational parameters and are thus flexible enough to provide rapid convergence to the multipole polarizabilities. The resulting Cauchy moments provide information that allows the calculation of various properties that result from the linear interaction of atoms with a time-varying electric field. © 1994 John Wiley & Sons, Inc.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490410
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Thomas-Fermi theory from a perturbative treatment of the hydrogenic limit energy density functional: A possible link to local density functional theory (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 509-515 
    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 perturbation expansion which connects the hydrogenic limit energy density functional to the Thomas-Fermi functional is discussed. This perturbation series, where the Coulomb energy density functional is treated as the perturbation to the hydrogenic limit functional, is, in fact, the q = (N/Z) expansion of Thomas-Fermi theory. A truncated form of the first-order correction to the functional provides further insight into the model which treats the ground state energy as a local functional of the electron density.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340604
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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