PULSEE: A software for the quantum simulation of an extensive set of magnetic resonance observables
PULSEE: A software for the quantum simulation of an extensive set of magnetic resonance observables
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DOI：
10.1016/j.cpc.2022.108598
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发表时间：
2021-08
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通讯作者：
Davide Candoli;I. Nikolov;Lucas Z. Brito;S. Carr;S. Sanna;V. F. Mitrovi'c
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作者：
Davide Candoli;I. Nikolov;Lucas Z. Brito;S. Carr;S. Sanna;V. F. Mitrovi'c
我们提出了一个开源软件，用于模拟磁共振实验中的观测值，包括核磁/四极共振NMR/NQR和电子自旋共振（ESR）。受量子信息科学（QIS）背景下出现的磁共振协议的启发，该软件可以帮助实验研究设计新的策略来研究材料的基本量子特性。这里介绍的软件包可以模拟标准的NMR光谱观测值和相互作用的单自旋系统的时间演化受到复杂的脉冲序列，即量子门。该软件的主要目的是促进急需的新的基于NMR的探针的开发，这可能是难以捉摸的标准实验探针的紧急量子秩序。该软件基于NMR/NQR实验中核自旋动力学的量子力学描述，并已在现有的理论和实验结果上进行了广泛的测试。此外，该软件的结构允许基本的实验很容易推广到更复杂的，因为它包括通用自旋系统的数值模拟所需的所有库。为了使大量用户能够轻松访问该程序，我们开发了一个用户友好的图形界面，笔记本电脑和完全详细的文档。最后，我们描绘了代码执行的几个示例，这些示例说明了受QIS启发的新型核磁共振范式的前景，用于有效研究强相关材料中的涌现阶段。程序摘要程序标题：PULSEE（核自旋系综进化模拟程序）CPC库程序文件链接：https：//doi.org/10.17632/vvv8tcb2nt.1开发人员的存储库链接：www.example.com规定：GPLv3编程语言：Python 3问题性质：https://github.com/vemiBGH/PULSEELicensing另一方面，将磁共振技术应用于量子信息科学（QIS）涉及不同的可观测量集。可用的模拟软件仅解决这些应用中的一个：详细的光谱模拟[1]或QIS相关的可观测量[2]。由于这个原因，与其他联合收割机结合这两种方法的光谱技术相比，NMR在凝聚态物质社区中没有看到太多的发展。因此，需要一个最新的和易于访问的软件，可以模拟大量的NMR/NQR实验观测值，再现在强相关量子材料中遇到的具有不同复杂程度的核系统的行为/响应。解决方案方法：开源Python代码提供了大量的库，用于模拟存在特定相互作用的自旋时间演化和再现光谱;以及在磁共振实验中测量的其他可观测量;以及量子电路和门的模拟。这款即用型软件具有用户友好的图形界面，并配有笔记本电脑。参考资料[1] F. a.佩拉斯角M. Widdifield和D. L. Bryce，"QUEST-四极精确软件：用于精确模拟四极核NMR和NQR谱的快速图形程序"，固态核磁共振，第45 - 46卷，第100页。36 - 44，（2012）. [2] D. Possa，A. C. Gaudio和J.C. C. Freitas，“NQR/NMR的数值模拟：在量子计算中的应用”，磁...
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.References[1]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).[2]D. Possa, A. C. Gaudio, and J. C. C. Freitas, “Numerical simulation of NQR/NMR: Applications in quantum computing,” Journal of Magnetic …