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 -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 -representability for one-electron systems is also included along with possible improvements and future directions.
Cite
@article{arxiv.1904.10958,
title = {Solver for the electronic V-representation problem of time-dependent density functional theory},
author = {James Brown and Jun Yang and James D Whitfield},
journal= {arXiv preprint arXiv:1904.10958},
year = {2020}
}
Comments
23 pages, 2 figures. arXiv admin note: text overlap with arXiv:1503.00248