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, , of time-dependent density functional theory. This part of 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