Double-pole approximation in time-dependent density functional theory

H. Appel*, E. K.U. Gross, K. Burke

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

A simple approximate solution to the linear response equations of time-dependent density functional theory (TDDFT) is given. This extends the single-pole approximation (SPA) to two strongly coupled poles. The analysis provides both an illustration of how TDDFT works when strong exchange-correlation effects are present and insight into such corrections. For example, interaction can cause a transition to vanish entirely from the optical spectrum.

Original languageAmerican English
Pages (from-to)2840-2847
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume106
Issue number14
DOIs
StatePublished - 15 Nov 2006
Externally publishedYes

Keywords

  • Excitation energies
  • Oscillator strengths
  • Response
  • TDDFT

Fingerprint

Dive into the research topics of 'Double-pole approximation in time-dependent density functional theory'. Together they form a unique fingerprint.

Cite this