First principles calculations using density matrix divide-and-conquer within the SIESTA methodology

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First principles calculations using density matrix divide-and-conquer within the SIESTA methodology

The density-matrix divide-and-conquer technique for the solution of Kohn-Sham density functional theory has been implemented within the framework of the SIESTA methodology. Implementation details are provided where the focus is on the scaling of the computation time and memory use, in both serial an...

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Bibliographic Details
Main Authors:	Cankurtaran, Burak O., Gale, Julian, Ford, M.
Format:	Journal Article
Published:	IOP Publishing Ltd 2008
Online Access:	http://hdl.handle.net/20.500.11937/36307

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