J. Phys. Soc. Jpn. 73 (2004) pp. 1519-1524  |Next Article|  |Table of Contents|
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Krylov Subspace Method for Molecular Dynamics Simulation Based on Large-Scale Electronic Structure Theory

Ryu Takayama^1,2, Takeo Hoshi² and Takeo Fujiwara²

(Received January 30, 2004)

For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the essential character of the Hamiltonian within a limited number of basis set. Its validation is confirmed by the convergence property of the density matrix within the subspace. The following quantities are calculated; energy, force, density of states, and energy spectrum. Molecular dynamics simulation of Si(001) surface reconstruction is examined as an example, and the results reproduce the mechanism of asymmetric surface dimer. ©2004 The Physical Society of Japan

KEYWORDS: Krylov subspace, large scale electronic structure calculations, density matrix, tight-binding molecular dynamics, surface reconstruction, parallel computation, hybrid scheme within quantum mechanics
URL: http://jpsj.ipap.jp/link?JPSJ/73/1519/
DOI: 10.1143/JPSJ.73.1519

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