Non-adiabatic approximations in time-dependent density functional theory: progress and prospects

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 e...

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Bibliographic Details
Published in:npj computational materials 2023-07, Vol.9 (1), p.124-15, Article 124
Main Authors: Lacombe, Lionel, Maitra, Neepa T.
Format: Article
Language:English
Subjects:
639/301/1034/1037
639/638/563
639/766
Adiabatic
Adiabatic flow
Approximation
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computational Intelligence
Computational methods
Density functional theory
Electronic spectra
Electrons
MATERIALS SCIENCE
Mathematical analysis
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
Physics
Review Article
Theoretical
Theoretical chemistry
Time dependence
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Summary: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.
ISSN:2057-3960
2057-3960
DOI:10.1038/s41524-023-01061-0