Modeling and Simulation of Diamond NV Centers

In collaboration with the U.S. Naval Nuclear Laboratory, this project focused on developing computational models to better understand the physical behavior and operational limits of Nitrogen-Vacancy Center (NV centers) in diamond. NV centers are atomic-scale defects that exhibit quantum spin properties at room temperature and form the basis of a new generation of high-sensitivity quantum sensors.

The project involved constructing a physics-informed computational model of NV centers using large-scale simulations based on Density Functional Theory (DFT) executed on HPC systems. These simulations enabled detailed analysis of the electronic structure and spin dynamics of the defect under varying material conditions and external perturbations.

The WISER team investigated the fault tolerance and environmental robustness of diamond NV-based sensors. By modeling how lattice defects, impurities, thermal fluctuations, and external stresses influence the quantum states of the NV center, the project provided insights into the reliability and stability of these devices in demanding operational environments.

WISER Research Fellows: Erica J. Sturm, Valery Herrington