Electronic friction coefficients from the atom-in-jellium model for $Z=1-92$

Abstract

The break-down of the Born-Oppenheimer approximation is an important topic in chemical dynamics on metal surfaces. In this context, the most frequently used "work-horse" is electronic friction theory, commonly relying on friction coefficients obtained from density functional theory (DFT) calculations from the early 80s based on the atom-in-jellium model. However, results are only available for a limited set of jellium densities and elements ($Z=1-18$). In this work, these calculations are revisited by investigating the corresponding friction coefficients for the entire periodic table ($Z=1-92$). Furthermore, friction coefficients obtained by including the electron density gradient on the Generalized Gradient Approximation (GGA) level are presented. Finally, we show that spin polarization and relativistic effects can have sizeable effects on these friction coefficients for some elements.

30 pages, 10 figues, accepted at Physical Review B

References in corpus (12)

• Libxc: a library of exchange and correlation functionals for density functional theory
• Generalized Portrait Quality Assessment
• Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation
• Mode specific electronic friction in dissociative chemisorption on metal surfaces: H${}_2$ on Ag(111)
• Symmetry-Adapted High Dimensional Neural Network Representation of Electronic Friction Tensor of Adsorbates on Metals
• Electronic Stopping of Slow Protons in Transition and Rare Earth Metals: Breakdown of the Free Electron Gas Concept
• Electronic Stopping of Slow Protons in Oxides: Scaling Properties
• Hydrogen abstraction from metal surfaces: When electron-hole pair excitations strongly affect hot-atom recombination
• Variational QMC study of a Hydrogen atom in jellium with comparison to LSDA and LSDA-SIC solutions
• Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons vs. Electron-Hole Pairs
• Non-Adiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence
• Time-dependent current-density functional theory for the friction of ions in an interacting electron gas

Cited by in corpus (2)

• Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction
• NQCDynamics.jl: A Julia Package for Nonadiabatic Quantum Classical Molecular Dynamics in the Condensed Phase