J Chem Phys. 2009 Nov 21;131(19):196101. doi: 10.1063/1.3265858.
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 et al., Phys. Rev. Lett.98, 023001 (2007); I. Tavernelli et al., J. Chem. Phys.130, 124107 (2009)] is rigorous and fully equivalent to the one proposed by Sugino and co-workers [C. P. Hu et al., J. Chem. Phys.127, 064103 (2007)]. Specific applications of our formulation are also discussed.
在本注释中，我们证明了作者在最近的一系列出版物[E. Tapavicza 等人，物理评论快报 98, 023001（2007）；I. Tavernelli 等人，化学物理杂志 130, 124107（2009）]中引入的用于计算非绝热耦合向量的 TDDFT 框架中的发展是严格的，并且与 Sugino 等人提出的方法完全等效[C. P. Hu 等人，化学物理杂志 127, 064103（2007）]。我们的公式的具体应用也进行了讨论。
