Solver for the electronic V-representation problem of time-dependent density functional theory
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.
- Publication:
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arXiv e-prints
- Pub Date:
- April 2019
- DOI:
- 10.48550/arXiv.1904.10958
- arXiv:
- arXiv:1904.10958
- Bibcode:
- 2019arXiv190410958B
- Keywords:
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- Quantum Physics;
- Physics - Chemical Physics
- E-Print:
- 23 pages, 2 figures. arXiv admin note: text overlap with arXiv:1503.00248