Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset

• DOI: 10.1021/acs.jctc.3c00426
• Publication Date: 2023-08-16T15:57:21Z
• Authors: Taehee Ko; Joseph P. Heindel; Xingyi Guan; Teresa Head-Gordon; David B. Williams...; Chao Yang
• Keywords: Benchmark (surveying); Hydrogen molecule

We use local diffusion maps to assess the quality of two types collective variables (CVs) for a recently published hydrogen combustion benchmark dataset1 that contains ab initio molecular dynamics (MD) trajectories and normal modes along minimum energy paths. This approach was advocated in2 assessing CVs analyzing reactions modeled by classical MD simulations. report effectiveness this systems quantum MD. In addition CVs, we also global perform committor analysis as proposed in.2 show function obtained from map allows us identify transition regions interest in several reaction channels.