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.

中文翻译：

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Z = 1-92时原子-原子-原子模型的电子摩擦系数

Born-Oppenheimer近似的分解是金属表面化学动力学中的重要主题。在这种情况下，最常用的{“}工作马{''}是电子摩擦理论，通常依赖于从80年代初期基于原子中胶模型的密度泛函理论（DFT）计算获得的摩擦系数但是，结果仅适用于有限的一组硒密度和元素（$ž=\mathrm{1个}-\mathrm{18岁}$）。在这项工作中，通过研究整个元素周期表中相应的摩擦系数来重新讨论这些计算（$ž=\mathrm{1个}-92$）。此外，提出了通过将电子密度梯度包括在广义梯度近似（GGA）水平上而获得的摩擦系数。最后，我们证明了自旋极化和相对论效应对某些元素的这些摩擦系数可能具有相当大的影响。