Electron Density Transport During Chemical Reactions

Statistical analyses are emerging as powerful tools for characterizing changes in electronic structure during reactions or molecular excitation. High-throughput studies in complex environments require methods that are both computationally efficient and require minimal pre/post-processing of the output from electronic structure calculations. We therefore explore optimal transport (OT), which compares probability distributions via a cost-minimizing transport plan. We analyze electron densities along a reaction coordinate with OT and partition the transport plan to reveal how electron density (beyond the core) evolves. Bergman cyclization serves as a test case, enabling direct comparison with established wave-function analyses.