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arXiv · 1904.10958

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

James Brown·Jun Yang·James D Whitfield
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Abstract

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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James Brown, Jun Yang, James D Whitfield. 2019-04-23. Solver for the electronic V-representation problem of time-dependent density functional theory. https://doi.org/10.1021/acs.jctc.9b00583

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