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

Abstract

We present an open-source software for the simulation of observables in magnetic resonance experiments, including nuclear magnetic/quadrupole resonance NMR/NQR and electron spin resonance (ESR), developed to assist experimental research in the design of new strategies for the investigation of fundamental quantum properties of materials, as inspired by magnetic resonance protocols that emerged in the context of quantum information science (QIS). The package introduced here enables the simulation of 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 in the development of much needed novel NMR-based probes of emergent quantum orders, 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 easily be generalized to more sophisticated ones, as 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 potential of a novel NMR paradigm, inspired by QIS, for efficient investigation of emergent phases in strongly correlated materials.