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 are computed quantum mechanically in the framework of the density functional theory (DFT). This scheme is applied to the thermite reacti...

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Bibliographic Details
Main Authors: Vashishta P., Kalia R. K., Shimojo F., Ohmura S., Nakano A.
Format: Article
Language:English
Published: EDP Sciences 2011-05-01
Series:EPJ Web of Conferences
Online Access:http://dx.doi.org/10.1051/epjconf/20111503005

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