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Modeling Impurity Noise in NV Centers via Quantum Computers

López García, Alberto, Cerrillo Moreno, Javier

Published Sep 16, 2025• 0 citations
OpenAlex

Abstract

This work presents a quantum simulation of impurity-induced noise in nitrogen-vacancy (NV) centers in diamond using quantum computing platforms. The study aims to model how spin–spin interactions and environmental impurities affect coherence and entanglement within two-qubit systems. Quantum State Tomography (QST) is employed to reconstruct the density matrix and quantify entanglement through state purity, the Peres–Horodecki criterion, and CHSH inequalities. The results indicate limited entanglement fidelity and the absence of CHSH violation, highlighting the strong influence of impurity noise on the system’s quantum correlations. Future work will focus on improving pulse control (3LS) and leveraging high-performance computational resources to enhance entanglement fidelity, test optimized pulse sequences, and explore more complex quantum simulation scenarios involving NV centers.

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quant-pharXiv:2512.10726•Dec 12, 2025•0 citations
This work presents a quantum simulation of impurity-induced noise in nitrogen-vacancy (NV) centers in diamond using quantum computing platforms. The study aims to model how spin–spin interactions and environmental impurities affect coherence and entanglement within two-qubit systems. Quantum State Tomography (QST) is employed to reconstruct the density matrix and quantify entanglement through state purity, the Peres–Horodecki criterion, and CHSH inequalities. The results indicate limited entanglement fidelity and the absence of CHSH violation, highlighting the strong influence of impurity noise on the system’s quantum correlations. Future work will focus on improving pulse control (3LS) and leveraging high-performance computational resources to enhance entanglement fidelity, test optimized pulse sequences, and explore more complex quantum simulation scenarios involving NV centers.
Abstract We employ a quantum computer to simulate the effect of spin impurities on nitrogen-vacancy (NV) centers in diamond. As these defects operate as nanoscale quantum sensors, modeling quantum noise is crucial to identify limitations in precision. The analysis is performed by means of quantum state tomography on two transmon qubits, representing respectively the NV center and a single spin impurity, modeling either a nuclear spin or an additional NV center. We demonstrate a versatile platform to simulate benchmark protocols such as Ramsey or Hahn--echo. Although we focus on a two-spin system, the same approach opens the door to using quantum processors as scalable simulators of many--spin environments, intractable in classical simulation due to the rapid exponential growth of the Hilbert space. The results reveal the effect different spin-sensor coupling regimes have on coherence, helping to identify detection schemes that maximize the sensitivity under the effect of impurities. Moreover, the role of entanglement generation is analyzed using the Peres-Horodecki criterion and CHSH inequalities. Although no violation of the latter is observed, the presence of entanglement is confirmed.
We employ a quantum computer to simulate the effect of spin impurities on nitrogen-vacancy (NV) centers in diamond. As these defects operate as nanoscale quantum sensors, modeling quantum noise is crucial to identify limitations in precision. The analysis is performed by means of quantum state tomography on two transmon qubits, representing respectively the NV center and a single spin impurity, modeling either a nuclear spin or an additional NV center. We demonstrate a versatile platform to simulate benchmark protocols such as Ramsey or Hahn-echo. Although we focus on a two-spin system, the same approach opens the door to using quantum processors as scalable simulators of many-spin environments, intractable in classical simulation due to the rapid exponential growth of the Hilbert space. The results reveal the effect different spin-sensor coupling regimes have on coherence, helping to identify detection schemes that maximize the sensitivity under the effect of impurities. Moreover, the role of entanglement generation is analyzed using the Peres-Horodecki criterion and CHSH inequalities. Although no violation of the latter is observed, the presence of entanglement is confirmed.
Abstract The undesired interaction of a quantum system with its environment generally leads to a coherence decay of superposition states in time. A precise knowledge of the spectral content of the noise induced by the environment is crucial to protect qubit coherence and optimize its employment in quantum device applications. We experimentally show that the use of neural networks (NNs) can highly increase the accuracy of noise spectroscopy, by reconstructing the power spectral density that characterizes an ensemble of carbon impurities around a nitrogen-vacancy (NV) center in diamond. NNs are trained over spin coherence functions of the NV center subjected to different Carr–Purcell sequences, typically used for dynamical decoupling (DD). As a result, we determine that deep learning models can be more accurate than standard DD noise-spectroscopy techniques, by requiring at the same time a much smaller number of DD sequences.
Abstract Nitrogen-vacancy (NV) centers in diamond have been developed into essential hardware units for a wide range of solid-state-based quantum technology applications. While such applications require the long spin coherence times of the NV centers, they are often limited due to decoherence. In this study, we theoretically investigate the decoherence of NV-spin ensembles induced by nitrogen impurities (P1 centers), which are one of the most dominant and inevitable magnetic field noise sources in diamond. We combined cluster correlation expansion and density functional theory to compute the Hahn-echo spin-coherence time of the NV centers for a broad range of P1 concentrations. Results indicate a clear linear dependence of T2 on P1 concentrations on a log scale with a slope of −1.06, which is in excellent agreement with previous experimental results. The interplay between the Jahn–Teller effect and the hyperfine interaction in the P1 center plays a critical role in determining the bath dynamics and the resulting NV decoherence. Our results provide a theoretical upper bound for the NV-spin T2 over a wide range of P1 densities, serving as a key reference for materials optimization and spin bath characterization to develop highly coherent NV-based devices for quantum information technology.
Abstract The Nitrogen Vacancy Center in diamond coupled to addressable surrounding nuclear spins forms a versatile building block for future quantum technologies. While previous activities focused on sensing with only a single or very few spins in operation, recently multi-qubit registers have been successfully implemented for quantum information processing. Further progress requires a detailed understanding of the performance of quantum protocols for consecutive gate operations and thus, beyond established treatments for relaxation and dephasing. Here, we provide such a theoretical analysis for a small spin registers with up to four spins built out of NV and environmental constituents in presence of ensembles of interacting impurity spins. Adapting a cluster correlation expansion, we predict coherence properties as well as fidelities for GHZ- and Bell-gate operations also in presence of decoupling pulses. The influence of the volume density and the geometry of the spin-bath consisting of substitutional nitrogen atoms are also taken into account.
Nitrogen vacancy centers (NV) in proximity to diamond surfaces are promising nanoscale quantum sensors. However, their coherence properties are negatively affected by magnetic and electric surface noise, whose origin and detailed impact have remained elusive. Using atomistic models of diamond surfaces derived with density functional theory, together with decoherence time calculations with cluster correlation expansion methods, we quantify the effects of surface crystallographic orientation and functionalization, and of the density of unpaired electrons on the NV Hahn-echo time T2T_2T2​. We determine a crossover depth at which T2T_2T2​ ceases to be limited by surface nuclear spins and recovers the bulk-limited value. We find that for static surface-electron baths, the ratio between the NV depth and the separation between surface electron spins determines a transition from fast-fluctuating to quasi-static noise, leading to a dependence of T2T_2T2​ on orientation for specific surfaces. We also find that the modulation of T2T_2T2​ by spin-phonon relaxations leads to motional-narrowing at sub-microsecond relaxation times. Importantly, our calculations show that it is only when accounting for surface-spin in-sequence hopping that measured T2T_2T2​ values as a function of depth can be reproduced, thus highlighting the importance of hopping-mediated models to describe the surface spin noise affecting NV sensors. Overall, our work provides clear guidelines for engineering diamond surfaces to achieve enhanced NV coherence for quantum sensing and information processing applications.