Digital Twin Simulations Toolbox of the Nitrogen‐Vacancy Center in Diamond

ABSTRACT The nitrogen‐vacancy (NV) center in diamond is a crucial platform for quantum technologies, where its precise numerical modeling is indispensable for the continued advancement of the field. We present here a Python library for simulating the NV spin dynamics under general experimental conditions, i.e. a digital twin. Our library accounts for electromagnetic pulses and other environmental inputs, which are used to solve the system's time evolution, resulting in a physical output in the form of a quantum observable given by fluorescence. The simulation framework is based on a non‐perturbative time‐dependent Hamiltonian model, where the states initialization and readout are postulated from the interaction with optical fields. By eliminating oversimplifications such as the adoption of rotating frames for the microwave and radio frequency fields, our simulations reveal subtle dynamics emerging from realistic pulse constraints. The software is illustrated with three examples and validated by comparing the simulations with experimental reports, relevant to the fields of quantum computing (conditional logic gates), sensing (dynamical decoupling sequences with coupled spins) and networks (state teleportation). Overall, this digital twin delivers a robust numerical modeling of the NV spin dynamics, with simple and accessible usability, which can be used for a wide range of applications.