Linear-scaling density functional theory simulations of polar semiconductor nanorods
نویسندگان
چکیده
منابع مشابه
Introducing ONETEP: linear-scaling density functional simulations on parallel computers.
We present ONETEP (order-N electronic total energy package), a density functional program for parallel computers whose computational cost scales linearly with the number of atoms and the number of processors. ONETEP is based on our reformulation of the plane wave pseudopotential method which exploits the electronic localization that is inherent in systems with a nonvanishing band gap. We summar...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2012
ISSN: 1742-6596
DOI: 10.1088/1742-6596/367/1/012002