Ash Baldwin
Ash is a PhD candidate in physics at the University of Vienna. She works in the Maurer group studying computational materials physics and ultra-fast dynamics at surfaces.
Session
08-13
17:00
15min
QCEngine.jl: Electronic Structure for Nonadiabatic Dynamics
Ash Baldwin
I will present QCEngine.jl, an extension to the NQCDynamics.jl ecosystem that enables on-the-fly electronic structure theory calculations that couple to a library of efficient non-adiabatic dynamics methods. QCEngine.jl integrates with NQCModels.jl to enable the evaluation of molecular dynamics on electronic potential energy surfaces of interacting many-body Hamiltonians. I will highlight its use-case by presenting its applications to my research on spin-resolved surface scattering.
JuliaMolSim Minisymposium
Room 2