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research article
On nonadiabatic coupling vectors in time-dependent density functional theory
In this note, we show that the development for the calculation of nonadiabatic coupling vectors in the framework of TDDFT introduced by the authors in the series of recent publications [E. Tapavicza , Phys. Rev. Lett.98, 023001 (2007); I. Tavernelli , J. Chem. Phys.130, 124107 (2009)] is rigorous and fully equivalent to the one proposed by Sugino and co-workers [C. P. Hu , J. Chem. Phys.127, 064103 (2007)]. Specific applications of our formulation are also discussed.
Type
research article
Web of Science ID
WOS:000272050200042
Authors
Publication date
2009
Publisher
Published in
Issue
131
Article Number
196101
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
January 4, 2010
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