https://doi.org/10.1051/epjconf/20111503005
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 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
© Owned by the authors, published by EDP Sciences, 2011
