Propagation of initially excited states in time-dependent density-functional theory

Peter Elliott, Neepa T. Maitra

Research output: Contribution to journalArticlepeer-review

30 Scopus citations

Abstract

Many recent applications of time-dependent density functional theory begin in an initially excited state and propagate it using an adiabatic approximation for the exchange-correlation potential. This, however, inserts the excited-state density into a ground-state approximation. By studying a series of model calculations, we highlight the relevance of initial-state dependence of the exact functional when starting in an excited state, discuss different valid choices of the initial Kohn-Sham state, and explore the errors inherent in the adiabatic approximation that neglects this dependence.

Original languageEnglish (US)
Article number052510
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume85
Issue number5
DOIs
StatePublished - May 22 2012
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics

Fingerprint

Dive into the research topics of 'Propagation of initially excited states in time-dependent density-functional theory'. Together they form a unique fingerprint.

Cite this