Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
Chemical Physics
2023-08-14 v2 Materials Science
Abstract
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the calculations is limited by the available approximations for the exchange-correlation functional. In particular, it is known that the exact exchange-correlation functional has memory-dependence, but in practise adiabatic approximations are used which ignore this. Here we review the development of non-adiabatic functional approximations, their impact on calculations, and challenges in developing practical and accurate memory-dependent functionals for general purposes.
Keywords
Cite
@article{arxiv.2302.11366,
title = {Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects},
author = {Lionel Lacombe and Neepa T. Maitra},
journal= {arXiv preprint arXiv:2302.11366},
year = {2023}
}