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arXiv · 1503.00248

Explicit solver for the electronic V-representation problem

J. 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. In this work, we provide new insights concerning lattice V-representability using an newly developed explicit solver for the time-dependent Kohn-Sham potential which contrast with implicit solvers studied in the past few years. We present and interpret the force-balance equation central to our numerical method, describe details of its implementation, and present illustrative numerical results. A new characterization of V-representability for one-electron systems is also included. Taken together, the results here open the door to deeper theoretical and numerical investigations of the foundations of TDDFT.

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J. D. Whitfield. 2015-03-01. Explicit solver for the electronic V-representation problem. https://arxiv.org/abs/1503.00248

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