English

Exact non-adiabatic part of the Kohn-Sham potential and its fluidic approximation

Chemical Physics 2020-03-25 v2 Other Condensed Matter

Abstract

We present a simple geometrical "fluidic" approximation to the non-adiabatic part of the Kohn-Sham potential, vKSv_{\mathrm{KS}}, of time-dependent density functional theory. This part of vKSv_{\mathrm{KS}} is often crucial, but most practical functional approximations utilize an adiabatic approach based on ground-state DFT. For a variety of prototype systems, we calculate the exact time-dependent electron density, and find that the fluidic approximation corrects a large part of the error arising from the "exact adiabatic" approach, even when the system is evolving far from adiabatically.

Keywords

Cite

@article{arxiv.1911.06767,
  title  = {Exact non-adiabatic part of the Kohn-Sham potential and its fluidic approximation},
  author = {Mike Entwistle and Rex Godby},
  journal= {arXiv preprint arXiv:1911.06767},
  year   = {2020}
}

Comments

5 pages, 4 figures + 2 page supplemental material with 5 .mp4 files