engleski

Modelling dynamics of molecules on surfaces

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.

density functional theory ; neural networks

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