The widespread use of tensor operations in describing electronic structure calculations has motivated the design of software frameworks for productive development of scalable optimized tensor-based electronic structure methods. Whereas prior work focused on Cartesian abstractions for dense tensors, we present an algebra to specify and perform tensor operations on a larger class of block-sparse tensors. We illustrate the use of this framework in expressing real-world computational chemistry calculations beyond the reach of existing frameworks.
Revised: November 1, 2019 |
Published: June 8, 2019
Citation
Mutlu E., K. Kowalski, and S. Krishnamoorthy. 2019.Toward Generalized Tensor Algebra for ab initio Quantum Chemistry Methods. In Proceedings of th 6th ACM SIGPLAN International Workshop on Libraries, Languages, and Compilers for Array Programming (ARRAY 2019), June 22, 2019, Phoeniz, AZ, 46-56. New York, New York:ACM.PNNL-SA-142686.doi:10.1145/3315454.3329958