Toward generalized tensor algebra for ab initio quantum chemistry methods
Erdal Mutlu, Karol Kowalski, Sriram Krishnamoorthy · 2019
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.