What do Ionic Liquids Have to do With Linear Algebra?
Devin Matthews, Southern Methodist University
Soft X-ray spectroscopy, in part thanks to recent advances in intense, tunable light sources, has emerged as a critical spectroscopic probe of the structure and dynamics of molecules, both in isolation and as parts of complex assemblies such as ionic liquids. In this talk, I will start by discussing recent work on the development of new theoretical methods based on Equation-of-Motion Coupled Cluster theory for the prediction and interpretation of X-ray spectra from simple gas-phase to multi-component liquid systems. Next, I will explore the concept of computational scaling, and techniques for scaling reduction based on tensor factorization approaches including Tensor Hypercontraction and Tucker decompositions. Finally, I will focus on several extended linear algebra operations which arise in tensor-factorized quantum chemistry, and how they can be efficiently implemented on CPUs using the BLIS framework.
Abstract Author(s): Devin Matthews