title: A General Sparse Tensor Framework for Electronic Structure Theory.
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. However, 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 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.
authors.affiliation: Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California - Berkeley , Berkeley, California 94720, United States.|Chemical Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.
authors.forename: Samuel
authors.initials: S
authors.lastname: Manzer
authors.affiliation: Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, United States.
authors.forename: Evgeny
authors.initials: E
authors.lastname: Epifanovsky
authors.affiliation: Department of Chemistry, University of Southern California , Los Angeles, California 90089, United States.
authors.forename: Anna I
authors.initials: AI
authors.lastname: Krylov
authors.affiliation: Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California - Berkeley , Berkeley, California 94720, United States.|Chemical Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.
authors.forename: Martin
authors.identifier: http://orcid.org/0000-0002-4309-6669
authors.initials: M
authors.lastname: Head-Gordon