# \emph{Ab initio} theory of nitrogen-vacancy center in diamond

## TL;DR

This paper reviews how first principles calculations have advanced understanding of the electronic structure and properties of nitrogen-vacancy centers in diamond, crucial for quantum technologies.

## Contribution

It highlights the role of ab initio methods in elucidating the electronic states and interactions of NV centers, and discusses challenges for complete first-principles modeling.

## Key findings

- First principles calculations have clarified NV center electronic structure.
- Understanding of radiative and non-radiative processes has improved.
- Challenges remain in achieving full ab initio descriptions of defect qubits.

## Abstract

Nitrogen-vacancy 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 nitrogen-vacancy center, radiative and non-radiative rates between these states and the coupling of these states to external spins, electrical, magnetic and strain fields and temperature. In this review paper it is shown how first principles calculations contributed to understanding the properties of nitrogen-vacancy center, and will be briefly discussed the issues to be solved towards full \emph{ab initio} description of solid state defect qubits.