Memoirs of the Faculty of Engineering, Okayama University
Published by Faculty of Enginerring, Okayama University

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Memoirs of the School of Engineering, Okayama University

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O(N) Tight-Binding Algorithm for Large-Scale Molecular Dynamics Simulations

鶴田 健二 Department of Electrical and Electronic Engineering ORCID Kaken ID publons researchmap
東辻 浩夫 Department of Electrical and Electronic Engineering
東辻 千枝子 Department of Electrical and Electronic Engineering
A parallel tight-binding molecular dynamics with an order-N [O(N))] algorithm is implemented to perform large-scale simulation of nanostructured materials. The algorithm is based on the Fermi-operator expansion of an electronic energy and force, and we present its basic formalisms. Accuracy necessary for molecular-dynamics simulations can be obtained by a proper truncation in the expansion. Parallel efficiency on a parallel PC cluster shows nearly ideal scaling behavior with respect to the number of processors. Applicability of the method to a silicon-carbide system is examined.