Gus Hart's Physics Page


Google scholar profile

Biography: I study materials physics. I want to help change the world by inventing algorithms for discovering the materials of tomorrow, today. I am a professor in the Department of Physics and Astronomy at Brigham Young University (BYU). I also serve as an Associate Dean in the College of Physical and Mathematical Sciences. Before coming to BYU, I was an assistant professor at Northern Arizona University (NAU). Prior to my academic appointments, I worked in the Solid State Theory Group with Alex Zunger at the National Renewable Energy Laboratory. I received a PhD from Univ. of California, Davis under Barry M. Klein.

Teaching: I love teaching anything in the physics curriculum, but my favorites are mathematical physics, general education science (such as BYU's PS100 course), group theory, and solid-state physics.

Research: My research focus is machine learning (ML) for materials discovery. This includes "high-throughput" computational materials science, developing ML algorithms and crystal structure representations, and generating new mathematics for modeling. I am a co-developer of the UNCLE code for cluster expansion modeling and a member of the aflow.org consortium. I benefit from collaborations with fantastic mathematicians, computer scientists, chemists, and fellow physicists at BYU and all over the world.

Rodney Forcade and I developed enumlib, several algorithms for enumerating derivative superstructures of any lattice. This has immediate application in lattice-gas models like the cluster expansion but has been used to generate trial structures for high-throughput and combinatorial searches by other groups (see pymatgen). It can also be applied to special quasirandom structure generation and site-occupancy disorder studies. It can even be used to efficiently fold kpoints in DFT calculations. We also use it to do cell-size convergence tests, where it lead to significant savings by suggesting cell shapes and sizes that are not obvious.

Our group has been fortunate to be well-funded for many years. We are always looking for postdocs and especially PhD students. Undergraduates that are interested in working in our group, please see link in the sidebar.