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

Lionel Lacombe, Neepa T. Maitra

Research output: Contribution to journalReview articlepeer-review


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 languageEnglish (US)
Article number124
Journalnpj Computational Materials
Issue number1
StatePublished - Dec 2023

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications


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