Journal
PHYSICAL REVIEW A
Volume 76, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.76.054501
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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.
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