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Molecular dynamics and energy dissipation channels in gas/solid interfaces

AuthorsDíez Muiño, Ricardo
Issue Date24-Jun-2019
Citation3th PCCP WOrkshop (2019)
AbstractIn this talk, the accuracy of the LDFA approximation will be tested by comparing its predictions with those of a non-perturbative method, namely time-dependent density functional theory (TDDFT). A jellium cluster will be used as a model system for this purpose. A detailed comparison of the LDFA results and the TDDFT results at the cluster surface, a region in which the electronic density is rapidly varying, shows that a local friction approximation provides a satisfactory enough description of the force linked to the excitation of electron-hole pairs. Thus, the LDFA can be described as an efficient framework to calculate the friction coefficient that can be later introduced in multidimensional classical dynamics simulations.
DescriptionTrabajo presentado en el 3th PCCP WOrkshop, International Master program Physical Chemistry & Chemical Physics,celebrado en Bourdeaux (Francia), del 24 al 25 de junio de 2019
Appears in Collections:(CFM) Comunicaciones congresos
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