Passer à la navigation principale Passer à la recherche Passer au contenu principal

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

  • Lionel Lacombe
  • , Neepa T. Maitra
  • Rutgers University-Newark Campus

Résultats de recherche: Contribution à un journalArticle de révisionRevue par des pairs

34 Citations (Scopus)

Résumé

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.

langue originaleAnglais
Numéro d'article124
journalnpj Computational Materials
Volume9
Numéro de publication1
Les DOIs
étatPublié - 1 déc. 2023

Empreinte digitale

Examiner les sujets de recherche de « Non-adiabatic approximations in time-dependent density functional theory: progress and prospects ». Ensemble, ils forment une empreinte digitale unique.

Contient cette citation