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.

 

key words

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

Additional Benefits

Relocation

Awardees who reside more than 50 miles from their host laboratory and remain on tenure for at least six months are eligible for paid relocation to within the vicinity of their host laboratory.

Health insurance

A group health insurance program is available to awardees and their qualifying dependents in the United States.