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

Time-dependent density-functional theory for extended systems

  • European Theoretical Spectroscopy Facility (ETSF
  • Laboratoire des Solides Irradiés
  • Research Centre Julich
  • Max-Planck-Gesellschaft
  • University of Rome “Tor Vergata”

Résultats de recherche: Contribution à un journalArticleRevue par des pairs

Résumé

For the calculation of neutral excitations, time-dependent density functional theory (TDDFT) is an exact reformulation of the many-body time-dependent Schrödinger equation, based on knowledge of the density instead of the many-body wavefunction. The density can be determined in an efficient scheme by solving one-particle non-interacting Schrödinger equations - the Kohn-Sham equations. The complication of the problem is hidden in the - unknown - time-dependent exchange and correlation potential that appears in the Kohn-Sham equations and for which it is essential to find good approximations. Many approximations have been suggested and tested for finite systems, where even the very simple adiabatic local-density approximation (ALDA) has often proved to be successful. In the case of solids, ALDA fails to reproduce optical absorption spectra, which are instead well described by solving the Bethe-Salpeter equation of many-body perturbation theory (MBPT). On the other hand, ALDA can lead to excellent results for loss functions (at vanishing and finite momentum transfer). In view of this and thanks to recent successful developments of improved linear-response kernels derived from MBPT, TDDFT is today considered a promising alternative to MBPT for the calculation of electronic spectra, even for solids. After reviewing the fundamentals of TDDFT within linear response, we discuss different approaches and a variety of applications to extended systems.

langue originaleAnglais
Numéro d'articleR02
Pages (de - à)357-407
Nombre de pages51
journalReports on Progress in Physics
Volume70
Numéro de publication3
Les DOIs
étatPublié - 1 mars 2007

Empreinte digitale

Examiner les sujets de recherche de « Time-dependent density-functional theory for extended systems ». Ensemble, ils forment une empreinte digitale unique.

Contient cette citation