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

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 hand sanitizer 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 fo

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