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Domain Decomposition for Electronic Structure Computations
Maxime Barrault, Guy Bencteux, Eric Cancès, William W. Hager, Claude Le Bris
29 - 36
Advances in Parallel Computing
Volume 15: Parallel Computing: Architectures, Algorithms and Applications
Abstract

We describe a domain decomposition approach applied to the specific context of electronic structure calculations. The approach has been introduced in Ref 1. We briefly present the algorithm and its parallel implementation. Simulation results on linear hydrocarbon chains with up to 2 millions carbon atoms are reported. Linear scaling with respect to the number of atoms is observed. High parallel scalability has been obtained on a Blue Gene/L machine with up to 1024 processors.

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