cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends：（cross-scale高效的张量收缩后端耦合通过多个集群计算编程模型）.pdfVIP

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cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends：（cross-scale高效的张量收缩后端耦合通过多个集群计算编程模型）.pdf

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cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends：（cross-scale高效的张量收缩后端耦合通过多个集群计算编程模型）

J. Parallel Distrib. Comput. 106 (2017) 92–105 Contents lists available at ScienceDirect J. Parallel Distrib. Comput. journal homepage: /locate/jpdc Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends Khaled Z. Ibrahim a,∗, Evgeny Epifanovsky b , Samuel Williams a , Anna I. Krylov c a Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA b Q-Chem, Inc, 6601 Owens Drive, Suite 105, Pleasanton, CA 94588, USA c Department of Chemistry, University of Southern California, Los Angeles, CA, USA h i g h l i g h t s • Present the case for using multiple programming models to efficiently perform tensor contraction in quantum chemistry computations. • Show Libtensor multi-backend support using a unified interface. • Present Empirical measurements of data movement under the influence of programming models. • Analyze the performance of Libtensor framework on leading supercomputers. • Present a strategy to improve the energy-to-solution of tensor contraction computations. a r t i c l e i n f o a b s t r a c t Article history: Coupled-cluster methods provide highly accurate models of molecular structure through explicit Received 13 September 2016 numerical calculation of tensors representing the correlation between electrons. These calculations are Received in revised form dominated by a sequence of tensor contractions, motivating the development of numerical libraries for 20 February 2017 such operations. While based on matrix–matrix mu