Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects

Lionel Lacombe; Neepa T. Maitra

doi:10.1038/s41524-023-01061-0

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arXiv · 2302.11366

Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects

Lionel Lacombe·Neepa T. Maitra

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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.

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Lionel Lacombe, Neepa T. Maitra. 2023-02-22. Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects. https://doi.org/10.1038/s41524-023-01061-0

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