Theory & Computation

Erin Johnson is developing methods to predict the solid-state structure of materials and investigating how structure affects thermodynamic stability, light absorption, and energy transport. Jesse Maassen’s focus is on theory and simulation of electro-thermal transport and energy conversion. Ryan MacDonell is working on the simulation of photochemical reactions with classical and quantum computers, with applications in light harvesting and energy transfer. Penghao Xiao is working on methodology development for long time scale dynamics, including saddle point search algorithms and kinetic Monte Carlo simulations. Josef Zwanziger is engaged in the computational and theoretical studies of solids.