Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Mapping
Li, Xusong, Xie, Yu, Hu, Deping, Lan, ZhenggangLanguage:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.7b00394
Date:
September, 2017
File:
PDF, 2.25 MB
english, 2017