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

Davide Candoli, Samuele Sanna, V. F. Mitrović

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.

Aug 25, 20210 citations

Dynamic Simulations of Strongly Coupled Spin Ensembles for Inferring Nature of Electronic Correlations from Nuclear Magnetic Resonance

Charles Snider, Stephen Carr, D. E. Feldman +2 more

We develop an efficient package for the simulation of nuclear magnetic resonance spin echo experiments to study the effects of strong electronic spin correlations on the dynamics of the nuclear spin ensemble. A mean-field model is used to study correlated electronic phases through their hyperfine interaction with nuclear spins. We explore the dynamics of the interacting nuclear ensemble and discuss the key behaviors of the system. In particular, we classify the types of temporal asymmetry that the interaction induces in the system as well as a pulse-dependent shift in the spectral domain. Using these results, we discuss how careful measurement of the pulse-dependent shift can be used to extract information about the anisotropy of the electronic interaction and how these results represent a novel tool for the examination of exotic NMR signatures in strongly correlated materials. Finally, we review specific aspects of the simulation package developed for our exploration and give explicit examples where package can be used to infer range and anisotropy of electronic correlations. In particular, we discuss its structure, accuracy, and the technical merits of the various approximations used to model the nuclear spin ensemble.

cond-mat.str-elCross-listedarXiv:2602.02732Feb 4, 2026

An Optimizing Pulse Sequence Compiler for NMR QIP

Pérez Delgado, Carlos Alberto Conceição António

Quantum information processing is a multi-disciplinary science involving physics, mathematics, computer science, and even quantum chemistry. It is centred around the idea of manipulating physical systems at the quantum level, either for simulation of physical systems, or numerical computation. Although it has been known for almost a decade that a quantum computer would enable the solution of problems deemed infeasible classically, constructing one has been beyond today's capabilities. In this work we explore one proposed implementation of a quantum computer: Nuclear Magnetic Resonance (NMR) spectroscopy. We also develop a numerical software tool, a pulse sequence compiler, for use in the implementation of quantum computer programs on an NMR quantum computer. Our pulse sequence compiler takes as input the specifications of the molecule used as a quantum register, the desired quantum gate, and experimental data on the actual effects of RF pulses on a sample of the molecule, and outputs an optimum set of pre and post 'virtual' gates that minimize the error induced.

Jan 1, 20030 citations

Computational framework for quantum state tomography of spin ensembles

Jiwoo Seo, Vesna F. Mitrović

We present Tomography-NMR, an open-source Python package that reconstructs quantum density matrices from spectroscopic measurement data. The package implements a complete analysis pipeline for two-qubit quantum state tomography based on the product operator formalism: raw time-domain signals are Fourier-transformed into frequency-domain spectra, spectral peak intensities are mapped to expansion coefficients of the density matrix, and the full quantum state is reconstructed. Three integration methods are provided for different use cases: direct peak height measurement and fixed-parameter numerical integration require no theoretical reference and are suited to unknown states, achieving fidelities of approximately 98\% on a benchmark set of known states, while a systematic parameter optimization against a known target state achieves reconstruction fidelities exceeding 99\% for the same benchmark states. While the detailed theoretical framework for quantum state tomography is well established, the practical procedures for extracting density matrices from experimental spectra are often inadequately documented in the literature and obscured within proprietary software. This package addresses that gap by providing a fully transparent, reproducible implementation of every analysis step, from spectral preprocessing to density matrix visualization. The software has been validated on experimentally prepared two-qubit states measured via nuclear magnetic resonance (NMR) spectroscopy of coupled $^{31}$P nuclei. Average reconstruction fidelities range from 0.975 to 0.995 across a benchmark set of 20 two-qubit states, including the computational basis states, Bell states, and the outputs of three fundamental quantum gates (CNOT, H, and T). Although developed for NMR, the modular architecture facilitates adaptation to other spectroscopic platforms and alternative measurement protocols.

quant-pharXiv:2609.11868Sep 11, 20260 citations

Quantum control based on solid-state nuclear magnetic resonance and its applications

Liqiang Zhao, Yuchen LI, Yin Haochuan +3 more

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.

Acta Physica SinicaJan 1, 20250 citations

Quantum Simulations by NMR : Applications to Small Spin Chains and Ising Spin Systems

‎K‎. ‎R‎. ‎K‎. ‎Rao

Quantum simulations, where controllable quantum systems are used to simulate other quantum systems, originally proposed by Richard Feynman, are one of the most remarkable applications of quantum information science. Compared to computation, quantum simulations require much less number of qubits for the m to be practical. In the work described in this thesis, we have performed a few quantum simulations of small quantum systems using Nuclear Magnetic Resonance(NMR) techniques. These simulations have been used to experimentally demonstrate the underlying interesting quantum protocols. All the experiments presented have been carried out using liquid-state or liquid crystal NMR. Numerical pulse optimization techniques have been utilized in some of the experiments, to achieve better control over the spin systems. The first chapter contains “Introduction” to quantum information processing, NMR, and numerical pulse optimization techniques. In chapter 2, we describe quantum simulation of a 3-spin Heisenberg-XY spin chain having only nearest neighbour interactions. Recently, spin chains having pre-engineered short-range interactions have been proposed to efficiently transfer quantum information between different parts of a quantum information processor. Other important proposals involving these spin chains include generating entangled states and universal quantum computation. However, such engineered interactions do not occur naturally in any system. In such a scenario, the experimental viability of these proposals can be tested by simulating the spin chains in other controllable quantum systems. In this work, we ﬁrst theoretically study the time evolution of bipartite and tripartite entanglement measures for a 3-spin open ended XY spin chain. Then, by simulating the XY interactions in a 3-spin nuclear spin system, we experimentally generate, (i)a bipartite maximally(pseudo-)entangled state(Bell state) between end qubits, and(ii) multipartite(pseudo-)entangled states(Wand GHZ states),starting from separable pseudo-pure states. Bell state has been generated by using only the natural unitary evolution of the XY spin chain. W-state and GHZ-state have been generated by applying a single-qubit rotation to the second qubit, and a global rotation of all the three qubits respectively after the unitary evolution of the spin chain. In chapter 3, we simulate a 3-spin quantum transverse Ising spin system in a triangular configuration, and show that multipartite quantum correlations can be used to distinguish between the frustrated and non-frustrated regimes in the ground state of this spin system. The ground state of the spin system has been prepared by using adiabatic state preparation method. Gradient ascent pulse engineering technique has been utilized to efficiently realize the adiabatic evolution of the spin system. To analyse the experimental ground state of the system, we employ two different multipartite quantum correlation measures, generated from monogamy studies of bipartite quantum correlations. Chapter 4 contains a digital…

Jan 1, 20170 citations

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

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

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