Interatomic Potentials: A Framework for Generating Quantum-Accurate Material Models

Amit Samanta | 21-ERD-005

Executive Summary

We will develop an agile, high-performance computing capability to generate interatomic potentials balancing prediction fidelity and computational cost. This capability will generate results necessary to nuclear stockpile stewardship programs and expand the application of atomistic simulations in science, including areas such as advanced materials development.

Publications, Presentations, and Patents

B. Cheng, M. Bethkenhagen, C. J. Pickard, S. Hamel, “Phase behaviours of superionic water at planetary conditions,” Nature Physics (2021).