Eur. Phys. J. Special Topics 196, 53-63 (2011)
https://doi.org/10.1140/epjst/e2011-01418-y

Regular Article

Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory

¹ Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
² Collaboratory for Advanced Computing and Simulations, Department of Physics & Astronomy, Department of Computer Science, Department of Materials Science & Engineering, University of Southern California, Los Angeles, CA 90089-0242, USA

^a e-mail: shimojo@kumamoto-u.ac.jp

Received: 1 December 2010
Revised: 13 April 2011
Published online: 30 May 2011

Abstract

A linear-scaling algorithm based on a divide-and-conquer (DC) scheme is designed to perform large-scale molecular-dynamics simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT). This scheme is applied to the thermite reaction at an Al/Fe₂O₃ interface. It is found that mass diffusion and reaction rate at the interface are enhanced by a concerted metal-oxygen flip mechanism. Preliminary simulations are carried out for an aluminum particle in water based on the conventional DFT, as a target system for large-scale DC-DFT simulations. A pair of Lewis acid and base sites on the aluminum surface preferentially catalyzes hydrogen production in a low activation-barrier mechanism found in the simulations.