Past Event: Oden Institute Seminar

A Tale with Three Parts: How Understanding the Structure of Ionic Liquids Leads to New Extended Linear Algebra Operations

Devin Matthews, Professor, Chemistry Department, Southern Methodist University.

Abstract

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. Machine learning is also discussed as a tool to enhance the applicability and tackle the complexity of such methods. Lastly, 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 and GPUs using the BLIS framework.

 

Biography

Devin Matthews is a tenure-track assistant professor in the Department of Chemistry at Southern Methodist University, and a Faculty Fellow of the SMU Center for Research Computing. His research focuses on using and developing accurate theoretical methods to study molecules, reactions, clusters, and extended systems. His specialization is in ab initio methods based on quantum mechanics, combining concepts and techniques from chemistry, physics, mathematics, and computer science. Devin obtained his PhD at The University of Texas at Austin in the Department of Chemistry and Biochemistry as a Department of Energy Computational Science Graduate Fellow, and subsequently held a postdoctoral position in the UT Austin Institute for Computational Engineering and Sciences (now Oden Institute) as an Arnold O. Beckman Postdoctoral Fellow.