Papers › Solver for the electronic V-representation problem of time-dependent density functional theory

Solver for the electronic V-representation problem of time-dependent density functional theory

23 Apr 2019arXiv:1904.10958links table onlyarchive 2025-07-28

James Brown, Jun Yang, James D Whitfield

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One route to numerically propagating quantum systems is time-dependent density functional theory (TDDFT). The application of TDDFT to a particular system's time evolution is predicated on V-representability which we have analyzed in a previous publication. Here we describe a newly developed solver for the scalar time-dependent Kohn-Sham potential. We present and interpret the force-balance equation central to our numerical method, describe details of its implementation, and present illustrative numerical results for one- and two-electron systems. A new characterization of V-representability for one-electron systems is also included along with possible improvements and future directions.

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