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- W2038777722 abstract "Abstract We have implemented the first-principles molecular dynamics algorithm of Car and Parrinello to take advantage of the currently available and emerging class of parallel supercomputers. Computations involving different orbitals are largely carried out in parallel. The communications intensive orthonormalization has been implemented in a way that maintains equal load balancing and takes advantage of nearly the full communications bandwidth, even on computers with a low degree of connectivity, such as the mesh communications architecture. Performance statistics on the Touchstone Delta computer and comparison with the performance of an optimized code running on the Cray Y-MP are presented." @default.
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- W2038777722 date "1994-06-01" @default.
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- W2038777722 title "A parallel implementation of the Car-Parrinello method by orbital decomposition" @default.
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- W2038777722 doi "https://doi.org/10.1016/0010-4655(94)90108-2" @default.
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