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This paper presents a software framework for high performance numerical global optimization. At the core, a runtime library implements a programming environment for irregular and adaptive task-based parallelism. Building on this, we extract and exploit the multilevel parallelism of a global optimization application that is based on numerical differentiation and Newton-based local optimizations. Our...
The structural and electronic properties of small gas-phase AgmCun clusters with m+n=2–5 atoms are investigated using spin-polarized density functional theory. The LANL2DZ effective core potential and the corresponding basis set are employed while the performance of several exchange-correlation functionals is assessed. For a given cluster size all possible compositions are subject to optimization...
The self-diffusion mechanisms of single adatoms on the Cu(110) surface have been studied using molecular dynamics simulation and a many-body potential within the second-moment approximation of the tight-binding model. From a detail trajectory analysis we found a variety of diffusion mechanisms, the hopping being the favoured one and we deduced the migration energies for the most important among them...
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