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首页> 外文期刊>Physical Review, A. Atomic, molecular, and optical physics >Comment on 'Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework'
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Comment on 'Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework'

机译:评论“从Kohn-Sham导数矩阵的绝热耦合:时变密度泛函理论的拟定和the势框架中的评估”

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摘要

The issue of the ab initio evaluation of the first-order nonadiabatic couplings (NAC's) is re-examined. In particular, a recent derivation in Phys. Rev. A 82, 062508 (2010) of the NAC's is corrected by performing an extension of the derivation to the case of arbitrary values of the Kohn-Sham (KS) occupation factors. A single expression for the nonadiabatic couplings, valid both for integer and fractional values of the KS occupation factors, is provided.
机译:重新审查了一阶非绝热偶联(NAC)的从头算起的问题。特别地,物理学的最新推论。通过将推导扩展到Kohn-Sham(KS)占用因子的任意值的情况,可以更正NAC的Rev. A 82,062508(2010)。提供了非绝热偶合的单个表达式,对KS占用因子的整数和分数值均有效。

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