Density-matrix coupled time-dependent exchange-correlation functional approximations
Chemical Physics
2018-12-21 v2
Abstract
We present a new class of non-adiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation potential. The approximations reproduce dynamical step and peak features in the exact potential that are missing in adiabatic approximations. Central to this approach is an approximation for the one-body reduced density-matrix as a functional of the Kohn-Sham density-matrix, and we demonstrate two such examples.
Cite
@article{arxiv.1809.07378,
title = {Density-matrix coupled time-dependent exchange-correlation functional approximations},
author = {Lionel Lacombe and Neepa T. Maitra},
journal= {arXiv preprint arXiv:1809.07378},
year = {2018}
}
Comments
22 pages, 4 figures