Published March 2007 | Version v1
Journal article

Time-dependent density-functional theory for extended systems

  • 1. European Theoretical Spectroscopy Facility (ETSF) (Country Unknown)

Description

For the calculation of neutral excitations, time-dependent density functional theory (TDDFT) is an exact reformulation of the many-body time-dependent Schroedinger 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 Schroedinger 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

Additional details

Identifiers

DOI
10.1088/0034-4885/70/3/R02;
PII
S0034-4885(07)82443-2;

Publishing Information

Journal Title
Reports on Progress in Physics
Journal Volume
70
Journal Issue
3
Journal Page Range
p. 357-407
ISSN
0034-4885
CODEN
RPPHAG