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DOE OSTI · 1379778

A General Sparse Tensor Framework for Electronic Structure Theory

Manzer, Samuel·Epifanovsky, Evgeny·Krylov, Anna I.·Head-Gordon, Martin
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Abstract

Linear-scaling algorithms must be developed in order to extend the domain of applicability of electronic structure theory to molecules of any desired size. But, the increasing complexity of modern linear-scaling methods makes code development and maintenance a significant challenge. A major contributor to this difficulty is the lack of robust software abstractions for handling block-sparse tensor operations. We therefore report the development of a highly efficient symbolic block-sparse tensor library in order to provide access to high-level software constructs to treat such problems. Our implementation supports arbitrary multi-dimensional sparsity in all input and output tensors. We then avoid cumbersome machine-generated code by implementing all functionality as a high-level symbolic C++ language library and demonstrate that our implementation attains very high performance for linear-scaling sparse tensor contractions.

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Manzer, Samuel, Epifanovsky, Evgeny, Krylov, Anna I., Head-Gordon, Martin. 2017-01-24. A General Sparse Tensor Framework for Electronic Structure Theory. https://doi.org/10.1021/acs.jctc.6b00853

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