Excited-state forces within time-dependent density-functional theory: A frequency-domain approach

Amit Sitt, Leeor Kronik, Sohrab Ismail-Beigi, James R. Chelikowsky

Research output: Contribution to journalArticlepeer-review

Abstract

We introduce a frequency-domain formalism for computing excited-state forces using linear response theory within the framework of time-dependent density-functional theory. We present an implementation of the formalism within a real-space computational framework. We demonstrate the validity and usefulness of the approach by comparing its results to those obtained with a Green's function approach using the GW+Bethe-Salpeter-equation method, for the simple case of the CO molecule. We expect the method to be advantageous for computing excited-state dynamics in large systems.

Original languageEnglish
Article number054501
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume76
Issue number5
DOIs
StatePublished - 2 Nov 2007
Externally publishedYes

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