PhD Comprehensive Exam | Keenan Lyon, Theoretical and Computational Approaches for Determining the Electronic Properties of Low-Dimensional Materials

MC 5479

Candidate

Keenan Lyon | Applied Math, University of Waterloo

Title

Theoretical and Computational Approaches for Determining the Electronic Properties of Low-Dimensional Materials

 Abstract

As nanoscience and nanomaterials become more and more relevant in fields as diverseas materials science, medicine, and electronics design, it is important that modelingtechniques and computational approaches keep up and properly account for many of the new physical phenomena that can occur in these lower-dimensional systems. We present here three projects we have been working on that all tie in to this theme: the development of density functional theory (DFT) codes to better understand the optoelectronic properties of crystal structures, an investigation into the conductivity properties of two-dimensional graphene, and a deep learning-based approach towards improving the exchange-correlation energy in DFT, which is an especially important energy contribution for smaller and low-dimensional systems.