TY - JOUR
T1 - Non-adiabatic approximations in time-dependent density functional theory
T2 - progress and prospects
AU - Lacombe, Lionel
AU - Maitra, Neepa T.
N1 - Publisher Copyright:
© 2023, The Author(s).
PY - 2023/12/1
Y1 - 2023/12/1
N2 - 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.
AB - 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.
U2 - 10.1038/s41524-023-01061-0
DO - 10.1038/s41524-023-01061-0
M3 - Review article
AN - SCOPUS:85165223982
SN - 2057-3960
VL - 9
JO - npj Computational Materials
JF - npj Computational Materials
IS - 1
M1 - 124
ER -