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

Abstract

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. Program summaryProgram Title: PULSEE (Program for the simULation of nuclear Spin Ensemble Evolution)CPC Library link to program files:https://doi.org/10.17632/vvv8tcb2nt.1Developer's repository link:https://github.com/vemiBGH/PULSEELicensing provisions: GPLv3Programming language: Python 3Nature of problem: Application of nuclear magnetic/quadrupole resonance techniques to study properties of materials often requires extensive spectral simulations. On the other hand, application of magnetic resonance techniques to quantum information science (QIS) involves different sets of observables. Available simulation software addresses only one of these applications: either detailed spectral simulations [1] or QIS relevant observables [2]. For this reason, NMR has not seen as much development in the condensed matter community compared to other spectroscopic techniques that combine these two approaches. Therefore, there is a need for an up-to-date and easily accessible software that can simulate an extensive set of NMR/NQR experimental observables, reproducing the behavior/response of nuclear systems with a varying degree of complexity encountered in strongly correlated quantum materials.Solution method: The open-source Python code provides an extensive set of libraries for the simulation of spin time evolution in the presence of specific interactions and reproduction of spectra; as well as other observables measured in magnetic resonance experiments; and simulations of quantum circuits and gates. The ready-to-use software features a user-friendly graphical interface, and Jupyter notebooks.