Applied Math and the Atom: An introduction to the Mathematics of Quantum Mechanical Calculations for Material and Molecular Design

The advent of low cost, high power, computing has led to an explosion in the use of quantum mechanical simulations to describe the atomic behavior of molecules and solids. These quantum mechanical simulations began mainly as expository, explaining the experimentally observed behavior; recently, however, these methods have been deployed for molecular/material design and high throughput screening of candidate substances. This lecture, will provide an overview of the mathematical methods employed in modern quantum simulation, including both electronic and geometric optimization, relationship of microscopic phenomena to macroscopic observables, and discussion of means to further accelerate these computations.

Bio
Christopher Muhich is an Associate Professor of Chemical Engineering at Arizona State University. His research uses computational chemistry techniques to fundamentally understand and design materials to facilitate renewable energy generation and storage, and environmental remediation processes. Research efforts in his group include renewable energy storage and generation by chemical looping and batteries, and adsorbent and catalysis design for remediation of nitrates, organohalides, and toxic oxoanions from drinking water. He earned a bachelor's degree in Chemical Engineering from the University of Michigan in 2009 before completing a doctorate at the University of Colorado at Boulder in 2014. After graduate school, he spent two years as a postdoctoral researcher at ETH Zurich (Swiss Federal Institute of Technology) before joining ASU in 2018.

https://faculty.engineering.asu.edu/muhich-lab/