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

PHYSICAL CHEMISTRY CHEMICAL PHYSICS(2022)

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摘要
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.
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关键词
electronic friction,functional theory calculations,density,time-dependent,non-homogeneous
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