We present an open-source software for the simulation of observables in nuclear magnetic/quadrupole resonance experiments (NMR/NQR) on solid-state samples, developed to assist experimental research in the design of new strategies for the investigation of quantum materials inspired by the early NMR/NQR quantum computation protocols. % The software is based on a quantum mechanical description of nuclear spin dynamics in NMR/NQR experiments and has been widely tested on both theoretical and experimental available results. Moreover, the structure of the software allows an easy generalization of basic experiments 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 and fully-detailed documentation. Lastly, we portray several examples of the execution of the code that demonstrate the potential of NMR/NQR for the scopes of quantum control and quantum information processing.
We present an open-source software for the simulation of observables in nuclear magnetic/quadrupole resonance experiments (NMR/NQR) on solid-state samples, developed to assist experimental research in the design of new strategies for the investigation of quantum materials inspired by the early NMR/NQR quantum computation protocols. % The software is based on a quantum mechanical description of nuclear spin dynamics in NMR/NQR experiments and has been widely tested on both theoretical and experimental available results. Moreover, the structure of the software allows an easy generalization of basic experiments 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 and fully-detailed documentation. Lastly, we portray several examples of the execution of the code that demonstrate the potential of NMR/NQR for the scopes of quantum control and quantum information processing.
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 Title: PULSEE (Program for the simULation of nuclear Spin Ensemble Evolution) CPC Library link to program files: https://doi.org/10.17632/vvv8tcb2nt.1 Developer's repository link: https://github.com/vemiBGH/PULSEE Licensing provisions: GPLv3 Programming language: Python 3 Nature 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. F. A. Perras, C. M. Widdifield, and D. L. Bryce, “QUEST - Quadrupolar Exact Software: A fast graphical program for the exact simulation of NMR and NQR spectra for quadrupolar nuclei,” Solid State Nuclear Magnetic Resonance, vol. 45-46, pp. 36-44, (2012). D. Possa, A. C. Gaudio, and J. C. C. Freitas, “Numerical simulation of NQR/NMR: Applications in quantum computing,” Journal of Magnetic Resonance, vol. 209, pp. 250-260, (2011).
Solid-state nuclear magnetic resonance (NMR) has emerged as an important technique for material characterization, finding extensive applications across a diverse range of disciplines including physics, materials science, chemistry, and biology. Its utility stems from the ability to probe the local atomic environments and molecular dynamics within solid materials, which provides information on the composition of the material. In recent years, the scope of solid-state NMR has expanded into the realm of quantum information science and technology, where its abundant many-body interactions pulse control methodologies make it have significant research value and application potential. This paper offers a comprehensive overview of the research objects and theoretical underpinnings of solid-state NMR, delving into the critical nuclear spin interaction mechanisms and their corresponding Hamiltonian forms. These interactions, which include dipolar coupling, chemical shift anisotropy, and quadrupolar interactions, are fundamental to the interpretation of NMR spectra and the understanding of material properties at the atomic level. Moreover, the paper introduces typical dynamical control methods employed in the manipulation of solid-state nuclear spins. Techniques such as dynamical decoupling, which mitigates the effects of spin-spin interactions to extend coherence times, and magic-angle spinning, which averages out anisotropic interactions to yield high-resolution spectra. These methods are essential for enhancing the sensitivity and resolution of NMR experiments, enabling the extraction of detailed structural and dynamic information from complex materials. Then we introduce some recent advancements in quantum control based on solid-state NMR, such as nuclear spin polarization enhancement techniques, which include dynamic nuclear polarization (DNP) and cross polarization (CP), significantly boost the sensitivity of NMR measurements. Additionally, the control techniques of Floquet average Hamiltonians are mentioned, showcasing their role in the precise manipulation of quantum states and the realization of quantum dynamics. Finally, the paper presents a series of seminal research works that illustrate the application of solid-state NMR quantum control technologies in the field of quantum simulation. These studies demonstrate how solid-state NMR can be leveraged to simulate and investigate quantum many-body systems, providing valuable insights into quantum phase transitions, entanglement dynamics, and other phenomena relevant to quantum information science. By bridging the gap between fundamental research and practical applications, solid-state NMR continues to play a crucial role in advancing our understanding of quantum materials and technologies.
Nuclear magnetic resonance (NMR) is a direct macroscopic manifestation of the quantum mechanics of the intrinsic angular momentum of atomic nuclei. It is best known for its extraordinary range of applications, which include molecular structure determination, medical imaging, and measurements of flow and diffusion rates. Most recently, liquid-state NMR spectroscopy has been found to provide a powerful experimental tool for the development and evaluation of the coherent control techniques needed for quantum information processing. This burgeoning new interdisciplinary field has the potential to achieve cryptographic, communications, and computational feats far beyond what is possible with known classical physics. Indeed, NMR has made the demonstration of many of these feats sufficiently simple to be carried out by high school summer interns working in our laboratory (see the last two authors). In this paper the basic principles of quantum information processing by NMR spectroscopy are described, along with several illustrative experiments suitable for incorporation into the undergraduate physics curriculum. These experiments are spin–spin interferometry, an implementation of the quantum Fourier transform, and the quantum simulation of a harmonic oscillator.
Rapid developments in quantum information processing have been made, and remarkable achievements have been obtained in recent years, both in theory and experiments. Coherent control of nuclear spin dynamics is a powerful tool for the experimental implementation of quantum schemes in liquid and solid nuclear magnetic resonance (NMR) system, especially in liquid-state NMR. Compared with other quantum information processing systems, the NMR platform has the advantages such as the long coherence time, the precise manipulation, and well-developed quantum control techniques, which make it possible to accurately control a quantum system with up to 12-qubits. Extensive applications of liquid-state NMR spectroscopy in quantum information processing such as quantum communication, quantum computing, and quantum simulation have been thoroughly studied over half a century. This article introduces the general principles of NMR quantum information processing, and reviews the new-developed techniques. The review will also include the recent achievements of the experimental realization of quantum algorithms for machine learning, quantum simulations for high energy physics, and topological order in NMR. We also discuss the limitation and prospect of liquid-state NMR spectroscopy and the solid-state NMR systems as quantum computing in the article.
Pulsed nuclear magnetic resonance (NMR) was discovered in 1950 by Erwin L. Hahn.In 62 years of use, the technique has definitely been established as one of the main tools of investigation in physics, chemistry, biology and medicine.Since 1950, NMR has yielded four Nobel Prizes: one in physics (F.Bloch and E. M. Purcell, in 1952), two in chemistry (R. R. Ernst, in 1991 and K. Wüthrich, in 2002) and one in medicine (P.C. Lauterbur and P. M. Mansfield, in 2003).Before the 'pulsed-era', Otto Stern and Isidor Rabi also won the Prize with NMR, in 1943 and 1944, respectively.From the year 1997, pulsed NMR met a novel and exciting area of investigation: quantum information processing (QIP).Nuclear spins are qubits, and radiofrequency pulses are unitary transformations.Add to this some nonunitary operations, such as averages, and voila: spin thermal states in samples at room temperature can behave like pure quantum states, allowing complete quantum algorithms and protocols to be implemented in small molecular quantum computers.For the past 15 years, over 500 papers have appeared in the literature of NMR-QIP and has led to a huge amount of original results, in essentially every single area of research within quantum information and quantum computation: quantum algorithm implementation, quantum communication protocols, simulation of quantum systems (optical systems, condensed matter, Bose-Einstein condensates, harmonic oscillators, etc.), quantum error correction codes, tests of Bell-like inequality violations, tools to characterize and quantify entanglement, studies of decoherence of quantum states in open systems and so on.New NMR tools have been developed, such as strong modulating pulse and gradient ascent pulse engineering techniques for radiofrequency pulse engineering, and sophisticated experiments have been published using these techniques.No other quantum information technique has contributed so much to the area.Such a stimulating activity has resulted in the proposal of the present issue, which gathers many of the experts in the field of NMR-QIP around the world.It has contributions from groups from 10 countries: Argentina, Brazil, Canada, China, UK, Germany, Japan, Russia, Singapore and USA.They describe the state-of-the-art of NMR-QIP, adding various novelties to it.During the organization, it has been a most rewarding experience to interact with these colleagues, and we thank them all for their participation in the project.We are sure that this issue will greatly increase cooperation among groups, and encourage students to enter this promising area, resulting in a healthy feedback to NMR-QIP development.
Nuclear magnetic resonance (NMR) provides an experimental setting to explore physical implementations of quantum information processing (QIP). Here we introduce the basic background for understanding applications of NMR to QIP and explain their current successes, limitations and potential. NMR spectroscopy is well known for its wealth of diverse coherent manipulations of spin dynamics. Ideas and instrumentation from liquid state NMR spectroscopy have been used to experiment with QIP. This approach has carried the field to a complexity of about 10 qubits, a small number for quantum computation but large enough for observing and better understanding the complexity of the quantum world. While liquid state NMR is the only present-day technology about to reach this number of qubits, further increases in complexity will require new methods. We sketch one direction leading towards a scalable quantum computer using spin 1/2 particles. The next step of which is a solid state NMR-based QIP capable of reaching 10—30 qubits.