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 to the thermite reaction at an Al/Fe2O3 interface.It is Car Diffusers found that mass diffusion and reaction rate at the interface are enhanced by a concerted metal-oxygen flip mechanism.Preliminary simulations are carried out 107 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.