most citedSecond-order nonadiabatic couplings from time-dependent density functional theory: Evaluation in the immediate vicinity of Jahn-Teller/Renner-Teller intersections

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cond-mat.mtrl-sci2011★ 21 cited

Second-order nonadiabatic couplings from time-dependent density functional theory: Evaluation in the immediate vicinity of Jahn-Teller/Renner-Teller intersections

Chunping Hu, Osamu Sugino, Kazuyuki Watanabe

For a rigorous quantum simulation of nonadiabatic dynamics of electrons and nuclei, knowledge of not only first-order but also second-order nonadiabatic couplings (NAC), is require…