SURFACE STRUCTURE STUDY OF CRYSTAL HYDROXY-APATITE FROM FLUOROSIS ENAMELS



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 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 F

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