期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 19, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3265858
关键词
density functional theory; excited states; ground states
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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