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Parallel tight-binding molecular dynamics simulations on symmetric multi-processing platforms
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DOI：10.1016/S0010-4655(00)00079-5.png)
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摘要
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We introduce the tight-binding molecular dynamics formalism and describe its numerical implementation on superscalar workstations. We discuss and benchmark a parallelization strategy based on the symmetric multi-processing paradigm. (C) 2000 Elsevier Science B.V. All rights reserved.
Keyword:
DENSITY-FUNCTIONAL THEORY
CONSTRUCTION
POTENTIALS
MODELS
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