Research

The primary focus of my research is on applying atomistic simulation techniques, such as Monte Carlo methods and molecular dynamics, quantum mechanics, and condensed-matter theory to study materials interfaces. Generally, these studies are designed to test, modify, and propose theory, to model experiments so that intriguing results can be understood, and to predict novel behavior encouraging further experimental work. We tend to focus on technological applications in which innovation hinges on detailed molecular-level understanding. We are also interested in developing multi-scale simulation methods that allow inclusion of relevant atomic-scale details in macroscopic simulations relevant for engineering design. Our work has ongoing support from the US National Science Foundation, the US Department of Energy, and various other sponsors. We are grateful for computing time on XSEDE and NERSC.