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arXiv:2402.17668

Spectral Gap Superposition States

Davide Cugini, Francesco Ghisoni, Angela Rosy Morgillo, Francesco Scala

Published Feb 27, 2024• 0 citations
arXivHTMLPDF

Abstract

This work introduces a novel NISQ-friendly procedure for estimating spectral gaps in quantum systems. By leveraging Adiabatic Thermalization, we are able to create the Spectral Gap Superposition state, a newly defined quantum state exhibiting observable fluctuations in time that allow for the accurate estimation of any energy gap. Our method is tested by estimating the energy gap between the ground and the first excited state for the 1D and 2D Ising model, the Hydrogen molecule H2 and Helium molecule He2. Despite limiting our circuit design to have at most 40 Trotter steps, our numerical experiments of both noiseless and noisy devices for the presented systems give relative errors in the order of $10^{-2}$ and $10^{-1}$. Further experiments on the IonQ Aria device lead to spectral gap estimations with a relative error of $10^{-2}$ for a 4-site Ising chain, demonstrating the validity of the procedure for NISQ devices and charting a path towards a new way of calculating energy gaps.

DOI
10.48550/arxiv.2402.17668

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This work introduces a novel NISQ-friendly procedure for estimating spectral gaps in quantum systems. By leveraging Adiabatic Thermalization, we are able to create the Spectral Gap Superposition state, a newly defined quantum state exhibiting observable fluctuations in time that allow for the accurate estimation of any energy gap. Our method is tested by estimating the energy gap between the ground and the first excited state for the 1D and 2D Ising model, the Hydrogen molecule H2 and Helium molecule He2. Despite limiting our circuit design to have at most 40 Trotter steps, our numerical experiments of both noiseless and noisy devices for the presented systems give relative errors in the order of 10−210^{-2}10−2 and 10−110^{-1}10−1. Further experiments on the IonQ Aria device lead to spectral gap estimations with a relative error of 10−210^{-2}10−2 for a 4-site Ising chain, demonstrating the validity of the procedure for NISQ devices and charting a path towards a new way of calculating energy gaps.
Estimating energy gaps, i.e. the energy difference between two different states, in quantum systems is crucial for understanding their properties. Conventionally, spectral gap estimation relies on independently computing the ground-state and first-excited-state energies and then taking their difference. This work introduces an alternative procedure for estimating spectral gaps on digital quantum devices using the Adiabatic Preparation technique to create a specific superposition state. The expectation values of observables measured on such a state exhibit time-dependent fluctuations which, through a fitting process, can be used to estimate the energy gap. We successfully test our method on the 1D and 2D Ising models, and H2 and He2 molecules, implementing relatively shallow circuits both on noiseless and noisy simulators. The robustness of the approach is corroborated by additional experiments on the real IonQ Aria device for the 1D Ising model up to 20 qubits, demonstrating the applicability of the proposed method for currently available digital quantum devices and paving the way for more complex energy gap calculation requiring deeper circuits in the fault-tolerant era to come.
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Abstract Estimating energy gaps, i.e. the energy difference between two different states, in quantum systems is crucial for understanding their properties. Conventionally, spectral gap estimation relies on independently computing the ground-state and first-excited-state energies and then taking their difference. This work introduces an alternative procedure for estimating spectral gaps on digital quantum devices using the adiabatic preparation technique to create a specific superposition state. The expectation values of observables measured on such a state exhibit time-dependent fluctuations which, through a fitting process, can be used to estimate the energy gap. We successfully test our method on the 1D and 2D Ising models, and H 2 and He 2 molecules, implementing relatively shallow circuits both on noiseless and noisy simulators. The robustness of the approach is corroborated by additional experiments on the real IonQ Aria device for the 1D Ising model up to 20 qubits, demonstrating the applicability of the proposed method for currently available digital quantum devices and paving the way for more complex energy gap calculation requiring deeper circuits in the fault-tolerant era to come.
Extracting energy spectra from quantum Hamiltonians is a fundamental task for quantum simulation, yet remains challenging on noisy intermediate-scale quantum (NISQ) devices. We propose Measured Quantum Time Evolution (MQTE), an ancilla-free algorithm that estimates energy gaps by applying real-time evolution to a reference state and measuring time-resolved probabilities via repeated projective measurements. Spectral analysis of these signals reveals oscillation frequencies corresponding to eigenvalue differences. Crucially, MQTE exhibits inherent robustness to quantum hardware noise and sampling errors: these disturbances manifest as a white-noise background, which does not distort the underlying spectral structure but rather obscures the frequency information. By increasing the number of measurement samples, the intensity of the background white noise can be suppressed, thereby recovering the original spectral content. We validate the algorithm's performance via numerical simulations on one- and two-dimensional Heisenberg models, demonstrating accurate extraction of energy gaps and resilience against both sampling and circuit-level noise. Experimental implementation on the superconducting quantum processor Tianyan-176-II further confirms the practical feasibility and noise tolerance of MQTE under real hardware conditions. This work provides a robust and scalable framework for quantum spectral estimation in the NISQ era.
Accurate calculation of spin-state energy gaps is central to spin chemistry. The novel Quantum Phase Difference Estimation (QPDE) algorithm enables direct computation of energy gaps on a quantum computer. However, the required quantum circuits are typically too deep for noisy intermediate-scale quantum (NISQ) devices. In this study, as an initial step toward practical calculations for strongly correlated molecular multi-spin systems, we applied QPDE to two- and three-spin Heisenberg Hamiltonians with various geometries and coupling strengths, including symmetric, asymmetric, spin-frustrated, and non-frustrated configurations. We found that the quantum circuit for the time-evolution operator achieves constant depth due to its match gate-like structure, making it well-suited for NISQ implementation. Proof-of-principle hardware demonstrations using an IBM quantum processor yielded 85%-96% accuracy in determining spin-state energy gaps.
While numerical simulations are presented in most papers introducing new methods to enhance the VQE performance, comprehensive, comparative, and applied studies remain relatively rare. We present a comprehensive, yet concise guide for the implementation of the VQE for molecular problems on NISQ devices, specifically applied to estimate the ground state energy of the BeH2 molecule using hardware-efficient and chemically informed ansätze. This work clarifies several under-documented aspects in the literature, such as the construction of the electronic Hamiltonian, the transformation of fermionic operators into qubit operators via second quantization, and the mathematical framework's details for the unitary coupled cluster single and double (UCCSD) ansatz. Our methodology, implemented using Qiskit 1.2, the latest release as of the date of this writing, is demonstrated on a noiseless simulator and further tested with noisy quantum circuits. The resilience of the VQE to quantum noise remains an open question. This study compares the computational accuracy of ground state energy estimations for molecules using the VQE across three different current quantum hardware noise models. Furthermore, our experiment on IBM's 156-qubit actual quantum computer revealed valuable insights on the real performance of the VQE on current quantum hardware.