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- W3104127985 abstract "Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for silicon nanocrystals of more than millions atoms with the transferable tight-binding Hamiltonian. The efficiency of parallelism is perfect, 98.8 %, and the method is the most suitable to parallel computation. The elapse time for a system of $2times 10^6$ atoms is 3.0 minutes by a computer system of 64 processors of SGI Origin 3800. The calculated results are in good agreement with the results of the exact diagonalization, with an error of 2 % for the lattice constant and errors less than 10 % for elastic constants." @default.
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- W3104127985 date "2003-11-15" @default.
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- W3104127985 title "Million-Atom Molecular Dynamics Simulation by Order-N Electronic Structure Theory and Parallel Computation" @default.
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- W3104127985 doi "https://doi.org/10.1143/jpsj.72.2880" @default.
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