David Wales – University of Cambridge
Wednesday, April 9th , 10:45AM DST
Energy landscapes: from molecules and nanodevices to machine learning
The potential energy landscape provides a conceptual and computational framework for investigating structure, dynamics and thermodynamics in atomic and molecular science. This talk will summarize recent developments for global optimisation, quantum dynamics, the thermodynamic properties of systems exhibiting broken ergodicity, and rare event dynamics. Applications will be presented that range from prediction and analysis of high-resolution spectra, to coarse-grained models and design principles for self-assembly of mesoscopic structures, with recent results for machine learning landscapes, self-consistent fields, quantum computing, and first passage time distributions.