A new diabatization scheme for direct quantum dynamics: Procrustes diabatization.
A new diabatization scheme for direct quantum dynamics: Procrustes diabatization.
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DOI：
10.1063/5.0003254
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发表时间：
2020-04
期刊：
影响因子：
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通讯作者：
Gareth W Richings;S. Habershon
中科院分区：
文献类型：
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作者：
Gareth W Richings;S. Habershon
我们提出了一种新的方案，用于在最近实施的基于直接动力学网格的计算核量子动力学方法中使用电子势能表面，称为Procrustes diabization。利用Procrustes消光和先前实现的扩散和投影消光方案，对已经得到充分研究的分子体系LiF和丁烯阳离子进行了计算，并进行了详细的比较，表明新方法结合了旧方法的最佳特征；它产生光滑的表面，在正确的分子几何上交叉，准确地再现州际耦合，从而允许正确的非绝热动力学建模。
We present a new scheme for diabatizing electronic potential energy surfaces for use within the recently implemented direct-dynamics grid-based class of computational nuclear quantum dynamics methods, called Procrustes diabatization. Calculations on the well-studied molecular systems LiF and the butatriene cation, using both Procrustes diabatization and the previously implemented propagation and projection diabatization schemes, have allowed detailed comparisons to be made, which indicate that the new method combines the best features of the older approaches; it generates smooth surfaces, which cross at the correct molecular geometries, reproduces interstate couplings accurately, and hence allows the correct modeling of non-adiabatic dynamics.