NQCDynamics.jl: Nonadiabatic Quantum Classical Dynamics in Julia
Henry Snowden, Alexander Spears
The NQCDynamics.jl performs semiclassical and mixed quantum–classical molecular dynamics simulations of chemical reaction dynamics. It hosts modular packages designed to enable developing new methods and production-level simulations. The code hosts common models and provides interfaces to existing atomistic simulation frameworks, such as ASE and machine learning representations. Here we present the code design that benefits from Julia features and recent research use cases.
Computational Chemistry and Materials Science Minisymposium
Main Room 2