Wed. 12.10.2022
Kristoffer Simula:

Quantum Monte Carlo study of the optical properties of the NV center in diamond

Color centers in wide-band gap semiconductors have attracted wide interest during the last two decades due to their potential use in many areas of quantum technology. The NV-center in diamond is the first found deep center with such potential, and have been thoroughly studied both experimentally and theoretically ever since. The theory used so far to explain the experiments studying deep center properties has mainly used embedding schemes, where the bulk of the diamond is modelled with lower level of theory, and the defects have been treated with methods of quantum chemistry. Fully satisfactory theoretical approach is yet to be developed. We use quantum Monte Carlo to model the states of the NV center to give a full many-body description of the system. The potential of this approach along with current and future challenges are presented.