4.7 Letter

On nonadiabatic coupling vectors in time-dependent density functional theory

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JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 19, 页码 -

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AMER INST PHYSICS
DOI: 10.1063/1.3265858

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density functional theory; excited states; ground states

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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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