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首页> 外文期刊>The Journal of Chemical Physics >Nonadiabatic coupling vectors within linear response time-dependentdensity functional theory
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Nonadiabatic coupling vectors within linear response time-dependentdensity functional theory

机译：线性响应时变密度泛函理论中的非绝热耦合向量

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摘要

A method is developed to compute the nonadiabatic coupling vectors (NACVs) between electronicground and excited states as well as between any possible pair of excited states within theframework of linear response time-dependent density functional theory (TDDFT) in the adiabaticapproximation. The development is an extension to our previous work on surface hopping dynamics[E. Tapavicza et al., Phys. Rev. Lett. 98, 023001 (2007)] for which we improve the description ofthe TDDFT approximation of the excited state wavefunctions by means of linear response orbitals.The method is first validated on the H+ H2 system that has a region of strong coupling near theconical intersection at the equilateral geometry. These results confirm the quality and the numericalefficiency of the approach, which has an accuracy comparable to the one achieved withwavefunction-based methods. Finally, we apply the method to the calculation of the NACVs ofprotonated formaldimine (NH_2CH_2~+) along a surface hopping trajectory initiated in the secondexcited state.
机译：开发了一种方法来计算绝热近似中线性响应时间依赖密度泛函理论（TDDFT）框架内电子基态与激发态之间以及任何可能的激发态对之间的非绝热耦合矢量（NACV）。这项开发是对我们先前在表面跳变动力学[E. Tapavicza等人，《物理学报》牧师98，023001（2007）]，为此，我们通过线性响应轨道改进了对激发态波函数的TDDFT近似的描述。该方法首先在H + H2系统上得到了验证，该系统在圆锥形交点附近具有强耦合区域。等边几何。这些结果证实了该方法的质量和数值效率，其准确性可与基于波函数的方法所达到的准确性相媲美。最后，将该方法应用于沿第二激发态起始的表面跳跃轨迹的质子化福尔马明（NH_2CH_2〜+）NACVs的计算。

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