TY - JOUR
T1 - Non-adiabatic approximations in time-dependent density functional theory
T2 - progress and prospects
AU - Lacombe, Lionel
AU - Maitra, Neepa T.
N1 - Funding Information:
Financial support from the National Science Foundation Award CHE-2154829 (N.T.M.) and from the Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award No. DESC0020044, and the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 101030447 (L.L.) are gratefully acknowledged.
Publisher Copyright:
© 2023, The Author(s).
PY - 2023/12
Y1 - 2023/12
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.
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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 -