Issue 34, 2022

Time-dependent density functional theory calculations of electronic friction in non-homogeneous media

Abstract

The excitation of low-energy electron–hole pairs is one of the most relevant processes in the gas–surface interaction. An efficient tool to account for these excitations in simulations of atomic and molecular dynamics at surfaces is the so-called local density friction approximation (LDFA). The LDFA is based on a strong approximation that simplifies the dynamics of the electronic system: a local friction coefficient is defined using the value of the electronic density for the unperturbed system at each point of the dynamics. In this work, we apply real-time time-dependent density functional theory to the problem of the electronic friction of a negative point charge colliding with spherical jellium metal clusters. Our non-adiabatic, parameter-free results provide a benchmark for the widely used LDFA approximation and allow the discussion of various processes relevant to the electronic response of the system in the presence of the projectile.

Graphical abstract: Time-dependent density functional theory calculations of electronic friction in non-homogeneous media

Article information

Article type
Paper
Submitted
29 апр 2022
Accepted
12 авг 2022
First published
12 авг 2022

Phys. Chem. Chem. Phys., 2022,24, 20239-20248

Time-dependent density functional theory calculations of electronic friction in non-homogeneous media

N. E. Koval, D. Sánchez-Portal, A. G. Borisov and R. Díez Muiño, Phys. Chem. Chem. Phys., 2022, 24, 20239 DOI: 10.1039/D2CP01972H

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