College of Science & Engineering
Twin Cities
The focus of this research is the search for singular materials, i.e., materials which at particular compositions, with special, nongeneric relations among material constants, exhibit extraordinary behavior. In particular they develop rigorous, mathematically based computational methods for the following purposes:
- To discover singular materials whose special behavior occurs at special compositions
- To guide discovery of new concepts for exceptionally fast switching of phases
- To discover flexible oxide ceramics with multimillion cycle repeatability
- To investigate the light-induced phase transformation in hard materials
- To discover the fundamental origins of hysteresis in magnetism
The researchers recently initiated simulations in Non-Adiabatic Quantum Mechanics (classic MD for the nuclei, fully dynamic QM for the electrons). This follows the group's recent discovery the Non-Adiabatic Quantum Mechanics has a symmetry reduction similar to Objective Moleciular Dynamics (classic MD for the nuclei on an energy surface given by equilibrium QM, such as that given by DFT). Despite the reduction, it is a challenging numerical problem.
In 2023, the group added a new research topic, the design of a Vertical Axis Wind Turbine. The researchers are doing simulations using machine learning methods to optimize the design.