Atomic scale simulation (e.g., molecular dynamics) is an important tool in materials design, but in many cases it is not clear which underlying models (interatomic potentials or force fields) are most appropriate for a given problem. This research will focus on identifying and evaluating methods for model selection and uncertainty quantification in atomistic simulations, with materials selection for engineering application as the primary driver. The focus will be on finite-temperature and -pressure properties, as well as determinations about when and how it is appropriate to use density functional theory (DFT) calculations as reference. It is expected that the work will make use of state-of-the-art high-throughput simulation methods and analysis.

 

Keywords:

Materials design; Atomistic simulation; Molecular dynamics; Model selection; Uncertainty quantification; High-throughput computation;

Citizenship:  Open to U.S. citizens

Level:  Open to Postdoctoral applicants