Multilevel domain decomposition for electronic structure calculations

((1) EDF R&D; (2) CERMICS; (3) Department of Mathematics; Cedex; Cedex 2; C. Le Bris (2); E. Cances (2); Ecole Nationale des Ponts et Chaussees; France; M. Barrault (1)

arxiv: physics/0511057 · v1 · submitted 2005-11-07 · ⚛️ physics.comp-ph · physics.chem-ph

Multilevel domain decomposition for electronic structure calculations

M. Barrault (1) , E. Cances (2) , W.W. Hager (3) , C. Le Bris (2) , ((1) EDF R&D , Cedex , France , (2) CERMICS

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Ecole Nationale des Ponts et Chaussees Cedex 2 (3) Department of Mathematics University of Florida)

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classification ⚛️ physics.comp-ph physics.chem-ph

keywords decompositiondomaincalculationselectronicmethodmultilevelsolversstructure

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We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and Density Functional Theory (DFT) frameworks. This method iterates between local fine solvers and global coarse solvers, in the spirit of domain decomposition methods.

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Multilevel domain decomposition for electronic structure calculations

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