Quasicontinuum-Like Reduction of Density Functional Theory Calculations of Nanostructures
نویسندگان
چکیده
منابع مشابه
Quasicontinuum-like reduction of density functional theory calculations of nanostructures.
Density functional theory can accurately predict chemical and mechanical properties of nanostructures, although at a high computational cost. A quasicontinuum-like framework is proposed to substantially increase the size of the nanostructures accessible to simulation. It takes advantage of the near periodicity of the atomic positions in some regions of nanocrystalline materials to establish an ...
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ژورنال
عنوان ژورنال: Journal of Nanoscience and Nanotechnology
سال: 2008
ISSN: 1533-4880
DOI: 10.1166/jnn.2008.013