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

Journal Article · Thu Nov 15 00:00:00 EST 2007 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.76.054501· OSTI ID:21028109

Sitt, Amit; Kronik, Leeor; Ismail-Beigi, Sohrab; Chelikowsky, James R ^[1]

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1. Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100 (Israel)

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.

• OSTI ID: 21028109
• Journal Information: Physical Review. A, Vol. 76, Issue 5; Other Information: DOI: 10.1103/PhysRevA.76.054501; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
BETHE-SALPETER EQUATION
CARBON MONOXIDE
DENSITY FUNCTIONAL METHOD
EXCITED STATES
GREEN FUNCTION
MOLECULES
TIME DEPENDENCE