Implementation of linear-scaling plane wave density functional theory on parallel computers
نویسندگان
چکیده
Chris-Kriton Skylaris , Peter D. Haynes, Arash A. Mostofi, and Mike C. Payne 1 Physical & Theoretical Chemistry Laboratory, South Parks Road, University of Oxford, Oxford OX1 3QZ, UK 2 Theory of Condensed Matter group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, UK 3 Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge MA, USA
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Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: design, analysis, and scalability test of parallel algorithms
We have implemented parallel algorithms for density-functional-theory (DFT) based electronic-structure calculations. These include a plane-wave based algorithm, a real-space-grid algorithm based on a high-order finite difference method, and a linear-scaling real-space algorithm using localized orbitals. Parallelization schemes are described for these algorithms, and the computational complexity...
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