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

Abstract

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 scheme for enabling large-scale electronic calculations based… (More)
DOI: 10.1016/j.cpc.2013.11.008

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