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Parallel finite element density functional computations exploiting grid refinement and subspace recycling
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DOI：10.1016/j.cpc.2012.08.011.png)
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Abstract
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In this communication computational methods that facilitate finite element analysis of density functional computations are developed. They are: (i) h-adaptive grid refinement techniques that reduce the total number of degrees of freedom in the real space grid while improving on the approximate resolution of the wanted solution; and (ii) subspace recycling of the approximate solution in self-consistent cycles with the aim of improving the performance of the generalized eigenproblem solver. These techniques are shown to give a convincing speed-up in the computation process by alleviating the overhead normally associated with computing systems with many degrees-of-freedom. (C) 2012 Elsevier B.V. All rights reserved.
Keywords:
Density functional theory
Finite element discretization
Grid refinement
Large-scale eigenvalue problem
Message-passing parallelization
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