Solver for the electronic V-representation problem of time-dependent density functional theory
| Autor: | Brown, James, Yang, Jun, Whitfield, James D |
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| Rok vydání: | 2019 |
| Předmět: | |
| Zdroj: | J. Chem. Theory Comput. 2020, 16, 10, 6014-6026 |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1021/acs.jctc.9b00583 |
| Popis: | 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. Comment: 23 pages, 2 figures. arXiv admin note: text overlap with arXiv:1503.00248 |
| Databáze: | arXiv |
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