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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}
}
R2 v1 2026-06-28T08:46:53.964Z