金属表面分子运动的电子阻尼
Electronic damping of molecular motion at metal surfaces
摘要：
本文提出了一种计算金属表面原子分子运动的电子-空穴对激发阻尼率的方法。的理论基础是由时间相关的密度泛函理论（TDDFT）在准静态限制和计算内进行标准的平面波，赝势框架。通过使用超细胞几何引入的人工周期性被删除，以获得孤立的原子或分子的运动的结果，而不是有序的叠加层的相干运动。该算法是并行实现的，分布在两个${\bf k}$和${\bf g}$空间，并在与CASTEP代码兼容的形式。给出了氢原子在Cu（111）表面上运动阻尼的实验结果。
英文摘要：
A method for the calculation of the damping rate due to electron-hole pair excitation for atomic and molecular motion at metal surfaces is presented. The theoretical basis is provided by Time Dependent Density Functional Theory (TDDFT) in the quasi-static limit and calculations are performed within a standard plane-wave, pseudopotential framework. The artificial periodicity introduced by using a super-cell geometry is removed to derive results for the motion of an isolated atom or molecule, rather than for the coherent motion of an ordered over-layer. The algorithm is implemented in parallel, distributed across both ${\bf k}$ and ${\bf g}$ space, and in a form compatible with the CASTEP code. Test results for the damping of the motion of hydrogen atoms above the Cu(111) surface are presented.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
