Volume II — Energy Landscapes & Optimization#
The potential energy surface is the object on which all of molecular and materials modelling plays out. This volume builds one explicitly for Lennard-Jones clusters, explores its rugged structure of local minima, and develops the optimization methods that find the deepest of them: local quasi-Newton relaxation, global basin-hopping, and the order parameters that classify the structures found.
Source lectures
This volume develops Lecture 3 of Molecular and Materials Modelling
(FS 2023) — optimization of Lennard-Jones clusters: the potential, energy
landscapes, geometry optimization, and Steinhardt order parameters. Each notebook
repeats its specific lecture provenance in its overview; the full lecture map is in
manifest.yml.