J. Phys. Soc. Jpn. 72 (2003) pp. 2880-2885  |Next Article|  |Table of Contents|
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Million-Atom Molecular Dynamics Simulation by Order-N Electronic Structure Theory and Parallel Computation

Masaaki Geshi, Takeo Hoshi and Takeo Fujiwara

(Received May 26, 2003)

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 2×10⁶ 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. ©2003 The Physical Society of Japan

KEYWORDS: order-N method, parallel computation, tight-binding Hamiltonian, silicon nanocrystal
URL: http://jpsj.ipap.jp/link?JPSJ/72/2880/
DOI: 10.1143/JPSJ.72.2880

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