2026-08-13 –, Room 2
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.
QCEngine.jl is coupled with NQCDynamics.jl to produce models of nonadiabatic energy dissipation during ultrafast molecular dynamics at surfaces. NQCDynamics.jl provides a flexible library of dynamics methods capable to modelling nonadiabatic effects during molecular dynamics in gas phase and at surfaces and in the both the strong and weak coupling regimes.
Together with QCEngine.jl these codes are able to capture the resultant electron-hole pair excitation and highly inelastic scattering driven by the strong hybridisation between hydrogen and a metallic surface and the resultant phase transition in the hydrogenic spin polarisation. This kind of electronic phase transition leads to strong nonadiabatic effects and divergent energy transfer rates in traditional mean-field dynamics methods like molecular dynamics with electronic friction (MDEF).
NQCDynamics.jl enables us to go beyond these methods and couple orbital surface hopping methods with on-the-fly Hartree-Fock calculations of the spin-transition performed by QCEngine.jl. Using these methods we are able to calculate non-adiabatic energy losses and spin survival probabilites during H/Cu(111) scattering in the presence of on-site correlation in the hydrogenic s-orbital.
Gardner et al. J. Chem. Phys. (2022) https://doi.org/10.1063/5.0089436
Box et al. J. Phys. Chem. Lett. (2024) https://doi.org/10.1021/acs.jpclett.4c02468
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.