EUROPEAN CONGRESS AND EXHIBITION ON ADVANCED MATERIALS AND PROCESSES - EUROMAT 2021

I will present theoretical approaches for modeling dynamics of molecules on surfaces from first principles. I will cover examples such as scattering and adsorption of CO on metals[1], laser-induced desorption from surfaces[2], and vibrational relaxation on surfaces[3]. The methodology will range from advanced DFT methods such as ab-initio molecular dynamics and density functional perturbation theory to potential energy surface fitting both via neural networks and classical approaches.

[1] I. Lončarić et al., Phys. Rev. Lett 119 (2017) 146101

[2] R. Scholz et al., Phys. Rev. B 94 (2016) 165447

[3] I. Lončarić et al., J. Phys. Chem. Lett 10 (2019) 1043