Electronic damping of molecular motion at metal surfaces
| Autor: | Trail, J. R., Graham, M. C., Bird, D. M. |
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| Rok vydání: | 2009 |
| Předmět: | |
| Zdroj: | Comp. Phys. Comm. 137, 163 (2001) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1016/S0010-4655(01)00177-1 |
| Popis: | 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. Comment: 10 pages, 3 figures |
| Databáze: | arXiv |
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