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Dissipative friction dynamics within the density-functional based tight-binding scheme

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Abstract

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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Acknowledgements

This study has been supported through the EUR grant NanoX \({n}^\circ\) ANR-17-EURE-0009 in the framework of the “Programme des Investissements d’Avenir”. This work was performed using HPC resources from CALMIP (Grant 2020-P18019). We thank Bruno Lepetit at LCAR for helpful discussions and suggestions.

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Authors and Affiliations

  1. Laboratoire Collisions Agrégats Réactivité (LCAR/FeRMI), Université Toulouse III - Paul Sabatier and CNRS, 118 Route de Narbonne, F-31062, Toulouse, France

    Eric Michoulier, Didier Lemoine & Sven Nave

  2. Laboratoire de Chimie et Physique Quantiques (LCPQ/FeRMI), Université Toulouse III - Paul Sabatier and CNRS, 118 Route de Narbonne, F-31062, Toulouse, France

    Fernand Spiegelman & Mathias Rapacioli

  3. Institut des Sciences Moléculaires d’Orsay, CNRS and Université Paris-Saclay, Rue André Rivière, Bât. 520, F-91405, Paris Cedex, France

    Sven Nave

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  1. Eric Michoulier
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Correspondence to Mathias Rapacioli.

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Michoulier, E., Lemoine, D., Spiegelman, F. et al. Dissipative friction dynamics within the density-functional based tight-binding scheme. Eur. Phys. J. Spec. Top. 232, 1975–1983 (2023). https://doi.org/10.1140/epjs/s11734-023-00937-y

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