Electronic damping of molecular motion at metal surfaces

Details Electronic damping of molecular motion at metal surfaces Electronic damping of molecular motion at metal surfaces

2009-09-30

arxiv.org/abs/0909.5495v1

Comp. Phys. Comm. 137, 163 (2001)

Physics

Computational Physics

10 pages, 3 figures

Scientific paper

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.

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