Embedding atom-jellium model for metal surface
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To describe metal surfaces efficiently and accurately, an embedding atom-jellium model is proposed. Within density functional theory, we consider a multiscale scheme that combines jellium and atomistic approaches. We use the former to model layers deep inside a metal surface to reduce the computational cost and the later to maintain the accuracy required for chemical bonding. Work functions of Al(111) and Cu(111) surfaces are studied using this model with comparisons to all-atom and pure jellium models. The much closer results of the embedding atom-jellium model to the all-atom results than to the pure jellium results show a good prospect for our approach in large-scale density functional calculations.
PACS.71.15.Dx Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction) 73.21.Ac Multilayers 73.30.+y Surface double layers, Schottky barriers, and work functions
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