Matt Larkin
I am a second year Chemistry PhD student and the University of Warwick, researching light driven molecular dynamics of molecule-metal surface systems.
Session
08-13
16:45
15min
NQCDynamics.jl: A molecular dynamics platform for non-adiabatic systems
Matt Larkin
NQCDynamics.jl is a platform for simulating chemical reaction dynamics of classical and mixed quantum-classical systems.
The package acts as a library of established dynamics methods and a playground to develop new ones, which can be applied to model Hamiltonians and high dimensional atomistic models. The modular structure enables the development of custom models and methods, as well as the capability to interface with machine learning potentials and the functionalities provided by ASE.
JuliaMolSim Minisymposium
Room 2