Dissipative friction dynamics within the density-functional based tight-binding scheme - Archive ouverte HAL
Article Dans Une Revue The European Physical Journal. Special Topics Année : 2023

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

Résumé

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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Dates et versions

hal-04172615 , version 2 (27-07-2023)
hal-04172615 , version 3 (18-12-2023)
hal-04172615 , version 1 (30-01-2024)

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Eric Michoulier, Didier Lemoine, Fernand Spiegelman, Sven Nave, Mathias Rapacioli. Dissipative friction dynamics within the density-functional based tight-binding scheme. The European Physical Journal. Special Topics, 2023, 232, pp.1975 - 1983. ⟨10.1140/epjs/s11734-023-00937-y⟩. ⟨hal-04172615v1⟩
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