Research

Atomistic simulations form the foundation and computational bottleneck in high-throughput materials design, phase diagram calculations, and more. Following molecular statics, my collaborators and I formulate the related optimization problems with physical constraints and develop globally convergent algorithms and reliable packages.

Despite their broad and crucial applications, strongly correlated electron systems are well-known for presenting significant challenges when using Kohn-Sham density functional theory with the existing exchange-correlation functional approximations, often resulting in non-negligible systematic errors. My collaborators and I have dedicated our efforts to exploring alternative formulations that more accurately describe electron behavior in these systems, and to developing numerical methods for the associated optimization problems.