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.
| Original language | English |
|---|---|
| Article number | 124 |
| Journal | npj Computational Materials |
| Volume | 9 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - 1 Dec 2023 |
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