Dissipative friction dynamics within the density-functional based tight-binding scheme - Archive ouverte HAL Accéder directement au contenu
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 litterature 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.
Fichier principal
Vignette du fichier
MichoulierEPJST2023.pdf (1.16 Mo) Télécharger le fichier
Origine : Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

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

Identifiants

Citer

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-04172615v3⟩
132 Consultations
42 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More