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- W2196186329 abstract "We present a hybrid OpenMP/Charmtt++ framework for solving the $mathcal{O} (N)$ self-consistent-field eigenvalue problem with parallelism in the strong scaling regime, $Pgg{N}$, where $P$ is the number of cores, and $N$ is a measure of system size, i.e., the number of matrix rows/columns, basis functions, atoms, molecules, etc. This result is achieved with a nested approach to spectral projection and the sparse approximate matrix multiply [Bock and Challacombe, SIAM J. Sci. Comput., 35 (2013), pp. C72--C98], and involves a recursive, task-parallel algorithm, often employed by generalized $N$-Body solvers, to occlusion and culling of negligible products in the case of matrices with decay. Employing classic technologies associated with generalized $N$-Body solvers, including overdecomposition, recursive task parallelism, orderings that preserve locality, and persistence-based load balancing, we obtain scaling beyond hundreds of cores per molecule for small water clusters ([H${}_2$O]${}_N$, $N in { 30, 90, 150 }$, $P/N approx { 819, 273, 164 }$) and find support for an increasingly strong scalability with increasing system size $N$." @default.
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- W2196186329 date "2016-01-01" @default.
- W2196186329 modified "2023-09-23" @default.
- W2196186329 title "Solvers for $mathcal{O} (N)$ Electronic Structure in the Strong Scaling Limit" @default.
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- W2196186329 doi "https://doi.org/10.1137/140974602" @default.
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