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Physics & Astronomy

Materials Simulation Group


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Biography: I study materials physics. I want to help change the world by inventing algorithms for discovering the materials of tommorow, 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 recieved a Ph.D. 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 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 Ph.D. students. Undergraduates that are interested in working in our group, please see link in the sidebar.

Gus Hart


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