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

• Published in: The European physical journal. ST, Special topics Vol. 196; no. 1; pp. 53 - 63
• Main Authors: Shimojo, F., Ohmura, S., Nakano, A., Kalia, R. K., Vashishta, P.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer-Verlag 01-05-2011
• Subjects: Atomic; Classical and Continuum Physics; Condensed Matter Physics; Materials Science; Measurement Science and Instrumentation; Molecular; Optical and Plasma Physics; Physics; Physics and Astronomy; Hydrogen Production; Thermite Reaction; Molecular Dynamic Step; European Physical Journal Special Topic; Grotthuss Mechanism
• ISSN: 1951-6355; 1951-6401
• DOI: 10.1140/epjst/e2011-01418-y

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/Fe
2
O
3
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.