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

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

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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 Sleepy Time Tonies 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 Water Bottle Cap 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.