All-Atom Nonadiabatic Dynamics Simulation of Hybrid Graphene Nanoribbons Based on Wannier Analysis and Machine Learning.
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DOI: 10.1021/acsami.1c22181
Abstract: Trajectory surface hopping combined with ab initio electronic structure calculations is a popular and powerful approach for on-the-fly nonadiabatic dynamics simulations. For large systems, however, this remains a significant challenge because of the unaffordable computational… read more here.
Keywords: wannier analysis; machine learning; analysis machine; nonadiabatic dynamics ... See more keywords