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 (US) |
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Article number | 124 |
Journal | npj Computational Materials |
Volume | 9 |
Issue number | 1 |
DOIs | |
State | Published - Dec 2023 |
All Science Journal Classification (ASJC) codes
- Modeling and Simulation
- General Materials Science
- Mechanics of Materials
- Computer Science Applications