Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset
Abstract
We use local diffusion maps to assess the quality of two types of collective variables (CVs) for a recently published hydrogen combustion benchmark dataset~\cite{guan2022benchmark} that contains ab initio molecular dynamics trajectories and normal modes along minimum energy paths. This approach was recently advocated in~\cite{tlldiffmap20} for assessing CVs and analyzing reactions modeled by classical molecular dynamics simulations. We report the effectiveness of this approach to molecular systems modeled by quantum ab initio molecular dynamics. In addition to assessing the quality of CVs, we also use global diffusion maps to perform committor analysis as proposed in~\cite{tlldiffmap20}. We show that the committor function obtained from the global diffusion map allows us to identify transition regions of interest in several hydrogen combustion reaction channels.
Cite
@article{arxiv.2304.09296,
title = {Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset},
author = {Taehee Ko and Joseph Heindel and Xingyi Guan and Teresa Head-Gordon and David Williams-Young and Chao Yang},
journal= {arXiv preprint arXiv:2304.09296},
year = {2023}
}