Memoirs of the Faculty of Engineering, Okayama University 33巻 2号
1999-04-27 発行
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.