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    Identification and Resolution of Unphysical Multielectron Excitations in the Real-Time Time-Dependent Kohn-Sham Formulation

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    PhysRevLett.124.026402.pdf
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    Description:
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    Type
    Article
    Authors
    Zang, Xiaoning cc
    Schwingenschlögl, Udo cc
    Lusk, Mark T.
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2020-01-15
    Submitted Date
    2019-05-01
    Permanent link to this record
    http://hdl.handle.net/10754/661416
    
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    Abstract
    We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the Kohn-Sham equations due to fixation of the total number of Kohn-Sham orbitals and their occupations, result in incorrect electron density and, therefore, wrong predictions of physical properties. A new formulation is proposed in that the number of Kohn-Sham orbitals and their occupations are updated on the fly, the unphysical multielectron excitations are removed, and the correct electron density is determined. The correctness of the new formulation is demonstrated by simulations of Rabi oscillation, as analytical results are available for comparison in the case of noninteracting electrons.
    Citation
    Zang, X., Schwingenschlögl, U., & Lusk, M. T. (2020). Identification and Resolution of Unphysical Multielectron Excitations in the Real-Time Time-Dependent Kohn-Sham Formulation. Physical Review Letters, 124(2). doi:10.1103/physrevlett.124.026402
    Publisher
    American Physical Society (APS)
    Journal
    Physical Review Letters
    DOI
    10.1103/PhysRevLett.124.026402
    arXiv
    1912.10676
    Additional Links
    https://link.aps.org/doi/10.1103/PhysRevLett.124.026402
    http://arxiv.org/pdf/1912.10676
    ae974a485f413a2113503eed53cd6c53
    10.1103/PhysRevLett.124.026402
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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