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Optimization and Parallelization of a force field for silicon using OpenMP

The force field by Lenosky and coworkers is the latest force field for silicon which is one of the most studied materials. It has turned out to be highly accurate in a large range of test cases. The optimization and parallelization of this force field using OpenMp and Fortan90 is described here. The optimized program allows us to handle a very large number of silicon atoms in large scale simulations. Since all the parallelization is hidden in a single subroutine that returns the total energies and forces, this subroutine can be called from within a serial program in an user friendly way.

preprint2002arXivOpen access
Stefan Goedecker
cond-mat
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Stefan Goedecker

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