Quantum Phases and Energy Materials by Computational/Data-Driven Design
The research in our group is focused on novel solid-state material systems and their properties, with emphasis on the discovery and understanding of complex inorganic phases for energy conversion and quantum technologies. For much of our work, we draw upon contemporary “first-principles” density functional theory (DFT) and data-driven approaches. First-principles approaches are theoretical methods at the nexus of computational materials science, condensed matter physics, and quantum chemistry with the ability to predict measurable properties of materials with good accuracy without adjustable empirical parameters. In recent years, under the umbrella of the “Materials Genome Initiative”, an unprecedented amount of materials property data from high-throughput DFT computations and the application of database technologies have empowered the rise of data-driven materials science. Our research makes use of these data-driven tools and computational simulations to solve condensed matter and materials science problems.