Computational Materials

My interests are in materials informatics, density functional theory, machine learning, bayesian inference, and optimal design methods applied to accelerate the search and discovery of novel 2D materials, metallic alloys, ferroic and electronic materials.

Keivan Esfarjani is theoretical and computational materials scientist.  He has pioneered a method to compute phonon lifetimes and thermal conductivity of solids from density functional calculation of force constants. He has held appointments at the Institute for Materials Research of the Tohoku University, UC Santa Cruz and MIT, among others.

Liqin Ke's research lies at the intersection of computational materials science and condensed matter physics, with a focus on developing and applying electronic structure methods to understand and predict the electrical, magnetic, and optical properties of materials.

Leonid Zhigilei is a professor of materials science and engineering at the University of Virginia.

My interests are in computational thermodynamics and kinetics of materials, including first-principles alloy theory, CALPHAD, theories of phase transformations, and nonequilibrium thermodynamics. These methods are applied to lightweight alloys, high-temperature materials, and corrosion.