Ab initio theory of the nitrogen-vacancy center in diamond

The nitrogen-vacancy (NV) center in diamond is a solid-state defect qubit with favorable coherence time up to room temperature, which could be harnessed in several quantum-enhanced sensor and quantum communication applications, and has a potential in quantum simulation and computing. The quantum control largely depends on the intricate details about the electronic structure and states of the NV center, the radiative and non-radiative rates between these states, and the coupling of these states to external spins, electric, magnetic, and strain fields, and temperature. This review shows how first-principles calculations contributed to understanding the properties of the NV center and briefly discusses the issues to be solved toward the full ab initio description of solid-state defect qubits.