2001/06/01 by J. R. Trail, M. C. Graham, Margaret C. Graham +2 · 3 citations
Engineering · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atom (system on chip) #Atomic physics #CASTEP #Classical mechanics #Density functional theory #Excitation #Geometry #Mathematics #Molecular Junctions and Nanostructures #Molecular physics #Motion (physics) #Physics #Plane (geometry) #Plane wave #Pseudopotential #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Surface (topology) #Time-dependent density functional theory #Wave function #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.1016/s0010-4655(01)00177-1
published as Comp. Phys. Comm. 137, 163 (2001) · 10 pages, 3 figures
openalex publication_date 2001/06/01 · arxiv created 2009/09/30 · arxiv updated 2015/05/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.