https://doi.org/10.1140/epjs/s11734-023-00937-y
Regular Article
Dissipative friction dynamics within the density-functional based tight-binding scheme
1
Laboratoire Collisions Agrégats Réactivité (LCAR/FeRMI), Université Toulouse III - Paul Sabatier and CNRS, 118 Route de Narbonne, F-31062, Toulouse, France
2
Laboratoire de Chimie et Physique Quantiques (LCPQ/FeRMI), Université Toulouse III - Paul Sabatier and CNRS, 118 Route de Narbonne, F-31062, Toulouse, France
3
Institut des Sciences Moléculaires d’Orsay, CNRS and Université Paris-Saclay, Rue André Rivière, Bât. 520, F-91405, Paris Cedex, France
e
mathias.rapacioli@irsamc.ups-tlse.fr
Received:
11
January
2023
Accepted:
2
July
2023
Published online:
27
July
2023
The accurate description of an atom or molecule colliding with a metal surface remains challenging. Several strategies have been performed over the past decades to include in a Langevin dynamics the energy transfer related to electron–hole pair excitations in a phenomenological way through a friction contribution. We report the adaptation of two schemes previously developed in the literature to couple the electronic friction dynamics with the density-functional based tight-binding (DFTB) approach. The first scheme relies on an electronic isotropic friction coefficient determined from the local electronic density (local density friction approximation or LDFA). In the second one, a tensorial friction is generated from the non-adiabatic couplings of the ground electronic state with the single electron–hole excitations (electron tensor friction approximation or ETFA). New DFTB parameterization provides potential energy curves in good agreement with first-principle density-functional theory (DFT) energy calculations for selected pathways of hydrogen atom adsorbing onto the (100) silver surface or penetrating subsurface. Preliminary DFTB/Langevin dynamics simulations are presented for hydrogen atom scattering from the (100) silver surface and energy loss timescales are characterized.
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© The Author(s), under exclusive licence to EDP Sciences, Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
