PULSEE: A software for the quantum simulation of an extensive set of magnetic resonance observables

We present an open-source software for simulation of observables in magnetic resonance experiments, including nuclear magnetic/quadrupole resonance NMR/NQR and electron spin resonance (ESR). Inspired by magnetic resonance protocols that emerged in the context of quantum information science (QIS), this software can assist experimental research in the design of new strategies for the investigation of fundamental quantum properties of materials. The package introduced here can simulate both standard NMR spectroscopic observables and the time-evolution of an interacting single-spin system subject to complex pulse sequences, i.e. quantum gates. The main purpose of this software is to facilitate the development of much needed novel NMR-based probes of emergent quantum order, which can be elusive to standard experimental probes. The software is based on a quantum mechanical description of nuclear spin dynamics in NMR/NQR experiments and has been widely tested on available theoretical and experimental results. Moreover, the structure of the software allows for basic experiments to be easily generalized to more sophisticated ones because it includes all the libraries required for the numerical simulation of generic spin systems. In order to make the program easily accessible to a large user base, we developed a user-friendly graphical interface, Jupyter notebooks, and fully-detailed documentation. Lastly, we portray several examples of the execution of the code that illustrate the prosepcts of a novel NMR paradigm, inspired by QIS, for efficient investigation of emergent phases in strongly correlated materials.