Machine Learning for Vibrational Spectroscopy via Divide-and-Conquer Semiclassical Initial Value Representation Molecular Dynamics with Application to N-Methylacetamide

Michele Gandolfi, Alessandro Rognoni, Chiara Aieta +2

A machine learning algorithm for partitioning the nuclear vibrational space into subspaces is introduced. The subdivision criterion is based on Liouville's theorem, i.e. best prese…