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تسجيل مستخدم جديدElectronic damping of molecular motion at metal surfaces
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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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