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    Spin-dependent localized Hartree-Fock density-functional calculation of singly, doubly, and triply excited and Rydberg states of He- and Li-like ions

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    ChuShih-I_2-28-2005.pdf (107.6Kb)
    Issue Date
    2005-02-28
    Author
    Chu, Shih-I
    Zhou, Zhongyuan
    Publisher
    American Physical Society
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
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    Abstract
    A spin-dependent density-functional approach for the calculation of highly and multiply excited state of atomic system is proposed based on the localized Hartree-Fock density-functional method and Slater’s diagonal sum rule. In this approach, electron spin orbitals in an electronic configuration are obtained first by solving the Kohn-Sham equation with an exact nonvariational spin-dependent localized Hartree-Fock exchange potential. Then a single-Slater-determinant energy of the electronic configuration is calculated by using these electron spin orbitals. Finally, a multiplet energy of an excited state is evaluated from the single-Slater-determinant energies of the electronic configurations involved in terms of Slater’s diagonal sum rule. This approach has been applied to the calculation of singly, doubly, and especially triply excited Rydberg states of He- and Li-like ions. The total energies obtained from the calculation with an exchange-only (X-only) potential are surprisingly close to those of Hartree-Fock method and the total energies from the calculation with exchange-correlation potential are in overall agreement with available theoretical and experimental data. The presented procedure provides a simple and computationally efficient scheme for the accurate calculation of highly and multiply excited Rydberg states of an atomic system within density-functional theory.
    Description
    This is the published version, also available here: http://dx.doi.org/10.1103/PhysRevA.71.022513.
    URI
    http://hdl.handle.net/1808/16018
    DOI
    https://doi.org/10.1103/PhysRevA.71.022513
    Collections
    • Chemistry Scholarly Works [610]
    Citation
    Zhou, Zhongyuan & Chu, Shih-I. "Spin-dependent localized Hartree-Fock density-functional calculation of singly, doubly, and triply excited and Rydberg states of He- and Li-like ions." Phys. Rev. A 71, 022513 – Published 28 February 2005. http://dx.doi.org/10.1103/PhysRevA.71.022513.

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    Lawrence, KS 66045
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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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