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This evenly distributes mesh points to all available processors and leads to a substantial computational speedup with limited communication overhead and good node balancing. To achieve better performance and circumvent memory storage limitations, the torus wrap method is used to distribute both the Hamiltonian and overlap matrices, and a parallel matrix diagonalization routine is employed to calculate eigenvalues and eigenvectors. Benchmark calculations on a 128\u2010node nCUBE 2 are presented. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160209","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:08:12Z","timestamp":1104628092000},"page":"226-234","source":"Crossref","is-referenced-by-count":9,"title":["Parallel implementation of a mesh\u2010based density functional electronic structure code"],"prefix":"10.1002","volume":"16","author":[{"given":"Y. 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