A new real-space algorithm for realistic density functional calculations
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We present the implementation of a fast real-space algorithm for density functional calculations for atomic nanoclusters. The numerical method is based on a fourth-order operator splitting technique for the solution of the Kohn-Sham equation . The convergence of the procedure is about one order of magnitude better than that of previously used second-order operator factorizations. The method has now been extended to deal with non-local pseudopotentials of the Kleinman-Bylander  type, permitting calculations for realistic systems, without significantly degrading the convergence rate. We demonstrate the convergence of the method for the examples C and C60 and present examples of structure calculations of Na and Mg clusters.
PACS.71.15.Mb Density functional theory, local density approximation, gradient and other corrections 61.46.Bc Clusters
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