Million-Atom Molecular Dynamics Simulation by Order-N Electronic Structure Theory and Parallel Computation
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概要
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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 (2000) 3773]. 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 2 × 10^6 atoms is 3.0 min 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.
- 社団法人日本物理学会の論文
- 2003-11-15
著者
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Fujiwara Takeo
Department Of Applied Physics The University Of Tokyo
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Fujiwara Takeo
Department Of Applied Physics Faculty Of Engineereing University Of Tokyo
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GESHI Masaaki
Department of Applied Physics, University of Tokyo
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HOSHI Takeo
Department of Applied Physics, University of Tokyo
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Hoshi Takeo
Department Of Applied Mathematics And Physics Tottori University:core Research For Evolutional Scien
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Geshi Masaaki
Department Of Applied Physics University Of Tokyo
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