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research article

On nonadiabatic coupling vectors in time-dependent density functional theory

Tavernelli, I.  
•
Curchod, Basile F. E.  
•
Rothlisberger, U.  
2009
Journal of Chemical Physics

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.

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Type
research article
DOI
10.1063/1.3265858
Web of Science ID

WOS:000272050200042

Author(s)
Tavernelli, I.  
Curchod, Basile F. E.  
Rothlisberger, U.  
Date Issued

2009

Publisher

American Institute of Physics

Published in
Journal of Chemical Physics
Issue

131

Article Number

196101

Subjects

density functional theory

•

excited states

•

ground states

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
January 4, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/45035
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