We are using a combination of atomistic simulation techniques to study mechanical, structural, and energetic properties of materials. We use first principles and interatomic potentials methods, both singly and in a dynamically coupled simulations, to study properties such as fracture and friction, defect diffusion, and reactions in a solvent. We also develop and apply free energy calculation methods to molecular systems and solid-state structural transformations. Finally, we are working on developing and applying advanced machine-learning based interatomic potentials to computational materials science problems. The methods are implemented on massively parallel computers including in-house clusters and off-site dedicated parallel machines.

 

Keywords:

Atomistic simulations; Computer simulations; Electronic structure; Empirical potentials; Mechanical properties; Free Energy; Parallel computing; Tight binding; First Principles; Density functional theory;

Citizenship:  Open to U.S. citizens and permanent residents

Level:  Open to Postdoctoral applicants