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.


Published in:
Journal of Chemical Physics, 131, 196101
Year:
2009
Publisher:
American Institute of Physics
ISSN:
0021-9606
Keywords:
Laboratories:




 Record created 2010-01-04, last modified 2018-03-17


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