A three-dimensional domain decomposition method for large-scale DFT electronic structure calculations

With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this paper, we present a three-dimensional domain decomposition sch...

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Veröffentlicht in:	Computer physics communications 2014-03, Vol.185 (3), p.777-789
Hauptverfasser:	Duy, Truong Vinh Truong, Ozaki, Taisuke
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic structure Computation Computational efficiency Computing time Decomposition Domain decomposition Electronic structure FFT grid decomposition First principles calculations Krylov subspace method Linear scaling method Mathematical analysis Modified recursive bisection The moment of inertia tensor Three dimensional
Online-Zugang:	Volltext
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