From electricity generation with photovoltaics, through efficient synthesis with photocatalysis, to targeted therapeutics with light-activated drugs, photochemistry is at the heart of many of the technological challenges that society needs to overcome in the 21st century. Nonadiabatic molecular dynamics (NAMD) simulations have emerged as a powerful set of tools to provide atomistic details of ultrafast photochemical reactions that are unavailable from experiment alone.
Abstract: The simulation of all-atom molecular dynamics is restricted in both length (~nm) and time (ps~ns) scales, limiting its application in modeling microstructure evolution (nm~μm) in hard crystals or conformation dynamics in soft polymers (ns~ms). We turn to modeling coarse-grained molecular dynamics, using approximate, non-Markovian representations of less relevant degrees of freedom. The equations of motion for these effective models can be derived from all-atom simulation data. We will present a few examples and introduce relevant open-source packages.
