TY - JOUR
T1 - Excited-state forces within time-dependent density-functional theory
T2 - A frequency-domain approach
AU - Sitt, Amit
AU - Kronik, Leeor
AU - Ismail-Beigi, Sohrab
AU - Chelikowsky, James R.
PY - 2007/11/2
Y1 - 2007/11/2
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=35748975168&partnerID=8YFLogxK
U2 - 10.1103/PhysRevA.76.054501
DO - 10.1103/PhysRevA.76.054501
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AN - SCOPUS:35748975168
VL - 76
JO - Physical Review A
JF - Physical Review A
SN - 2469-9926
IS - 5
M1 - 054501
ER -