PULSEE: A software for the quantum simulation of an extensive set of
magnetic resonance observables
- URL: http://arxiv.org/abs/2108.11415v2
- Date: Tue, 20 Sep 2022 01:06:26 GMT
- Title: PULSEE: A software for the quantum simulation of an extensive set of
magnetic resonance observables
- Authors: Davide Candoli, Ilija K. Nikolov, Lucas Z. Brito, Stephen Car, Samuele
Sanna, Vesna F. Mitrovi\'c
- Abstract summary: The package introduced here enables the simulation of both standard NMR spectroscopic observables and the time-evolution of an interacting single-spin system.
The main purpose of this software is to facilitate in the development of much needed novel NMR-based probes of emergent quantum orders.
- Score: 0.0
- License: http://creativecommons.org/licenses/by/4.0/
- 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.
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