# \emph{Ab initio} calculation of spin-orbit coupling for NV center in diamond exhibiting dynamic Jahn-Teller effect

## TL;DR

This paper uses ab initio density functional theory to quantitatively predict how dynamic Jahn-Teller effects damp spin-orbit coupling in NV centers in diamond, impacting their quantum bit properties.

## Contribution

It introduces a first-principles computational approach to accurately model spin-orbit coupling in complex defect systems with Jahn-Teller effects.

## Key findings

- DJT dampens spin-orbit coupling in NV centers
- Predicts intersystem crossing rates at cryogenic temperatures
- Provides insights for optimizing quantum bits

## Abstract

Point defects in solids may realize solid state quantum bits. The spin-orbit coupling in these point defects plays a key role in the magneto-optical properties that determine the conditions of quantum bit operation. However, experimental data and methods do not directly yield this highly important data, particularly, for such complex systems where dynamic Jahn-Teller (DJT) effect damps the spin-orbit interaction. Here, we show for an exemplary quantum bit, nitrogen-vacancy (NV) center in diamond, that \emph{ab initio} supercell density functional theory provide quantitative prediction for the spin-orbit coupling damped by DJT. We show that DJT is responsible for the multiple intersystem crossing rates of NV center at cryogenic temperatures. Our results pave the way toward optimizing solid state quantum bits for quantum information processing and metrology applications.