Quantum computers are expected to provide a ultimate solver for quantum many-body systems, although it is a tremendous challenge to achieve that goal on current noisy quantum devices. This work illustrated quantum simulations of ab initio no-core shell model calculations of $^3$H with chiral two-nucleon and three-nucleon forces. The measurement costs are remarkably reduced by using the general commutativity measurement together with the asymptotic optimization. In addition, the noise causes serious contaminations of configurations with undesired particle numbers, and the accuracies are much improved by applying the particle number projected measurement. By tackling the efficiency and noise issues, this work demonstrated a substantial step toward ab initio quantum computing of atomic nuclei.
Toward Ab Initio Quantum Simulations of Atomic Nuclei Using Noisy Qubits
Quantum computers are expected to provide a ultimate solver for quantum many-body systems, although it is a tremendous challenge to achieve that goal on current noisy quantum devices. This work illustrated quantum simulations of ab initio no-core shell model calculations of 3H with chiral two-nucleon and three-nucleon forces. The measurement costs are remarkably reduced by using the general commutativity measurement together with the asymptotic optimization. In addition, the noise causes serious contaminations of configurations with undesired particle numbers, and the accuracies are much improved by applying the particle number projected measurement. By tackling the efficiency and noise issues, this work demonstrated a substantial step toward ab initio quantum computing of atomic nuclei.
Abstract With a view toward addressing the explosive growth in the computational demands of nuclear structure and reactions modeling, we develop a novel quantum algorithm for neutron–nucleus simulations with general potentials, which provides acceptable bound-state energies even in the presence of noise, through the noise-resilient (NR) training method. In particular, the algorithm can now solve for any band-diagonal to full Hamiltonian matrices, as needed to accommodate a general central potential. While we illustrate the approach for exponential Gaussian-like potentials and ab initio inter-cluster potentials (optical potentials), it can also accommodate the complete form of the chiral effective-field-theory nucleon–nucleon potentials used in ab initio nuclear calculations. In this study, we provide a comprehensive analysis for the efficacy of this approach for three different qubit encodings, including the one-hot, binary, and Gray encodings, in terms of the number of Pauli strings and commuting sets involved. We also discuss the advantages of the algorithm for Hamiltonians of various band-diagonal widths, especially critical for potentials of perturbative nature, leading to a drastically reduced runtime of quantum simulations. We prove that the Gray encoding allows for an efficient scaling of the model-space size N (or number of basis states used) and is more resource efficient for band-diagonal Hamiltonians having bandwidth up to N . We introduce a new commutativity scheme called distance-grouped commutativity (DGC) and compare its performance with the well-known qubit-commutativity (QC) scheme. We lay out the explicit grouping of Pauli strings and the diagonalizing unitary under the DGC scheme, and we prove that it outperforms the QC scheme, at the cost of a more complex diagonalizing unitary. Lastly, we provide first solutions of the neutron–alpha dynamics from quantum simulations suitable for noisy intermediate-scale quantum processors, using an optical potential rooted in first principles, as well as a study of the bound-state physics in neutron–Carbon systems, along with a comparison of the efficacy of the one-hot and Gray encodings.
Some of the computational limitations in solving the nuclear many-body problem could be overcome by utilizing quantum computers. The nuclear shell-model calculations providing deeper insights into the properties of atomic nuclei, is one such case with high demand for resources as the size of the Hilbert space grows exponentially with the number of particles involved. Quantum algorithms are being developed to overcome these challenges and advance such calculations. To develop quantum circuits for the nuclear shell-model, leveraging the capabilities of noisy intermediate-scale quantum (NISQ) devices. We aim to minimize resource requirements (specifically in terms of qubits and gates) and strive to reduce the impact of noise by employing relevant mitigation techniques. We achieve noise resilience by designing an optimized ansatz for the variational quantum eigensolver (VQE) based on Givens rotations and incorporating qubit-ADAPT-VQE in combination with variational quantum deflation (VQD) to compute ground and excited states incorporating the zero-noise extrapolation mitigation technique. Furthermore, the qubit requirements are significantly reduced by mapping the basis states to qubits using Gray code encoding and generalizing transformations of fermionic operators to efficiently represent manybody states. By employing the noise-resilient protocols, we achieve the ground and excited state energy levels of 38Ar and 6Li with better accuracy. These energy levels are presented for noiseless simulations, noisy conditions, and after applying noise mitigation techniques. Results are compared for Jordan Wigner and Gray code encoding using VQE, qubit-ADAPT-VQE, and VQD. Our work highlights the potential of noise-resilient protocols to leverage the full potential of NISQ devices in scaling the nuclear shell model calculations.
To maximize the value of fault-tolerant quantum computers, it is essential to develop concrete applications beyond well-established domains such as chemistry and condensed-matter physics. Here we construct and compile quantum algorithms to simulate the structure of atomic nuclei -- a topic that has received relatively little attention from the quantum computing community despite its similarities to the electronic structure problem in chemistry -- via effective shell-model Hamiltonians and no-core-shell-model Hamiltonians with three-body interactions derived from chiral effective field theory. Furthermore, we provide quantum resource estimates, in terms of Toffoli gate and qubit counts, for these algorithms, which, to our knowledge, are the first such estimates for fault-tolerant quantum simulation of atomic nuclei. Notably, the estimates for 32Mg and 219At shell-model Hamiltonians are comparable to recent estimates of Femoco simulations, a standard benchmark in chemistry. For no-core-shell-model Hamiltonians suitable for light nuclei (up to 40Ca or so), we find that resource requirements are significantly higher, suggesting that more bespoke strategies are required to make such simulations practicable. Throughout this work, we draw upon the similarities between nuclear and electronic structure problems, while also highlighting challenges that are specific to the former. We hope this work will spur long-term collaborations between the nuclear and quantum computing community with the ultimate goal of realizing useful nuclear simulations on quantum computers.
Abstract In this work, we introduce a new qubit mapping strategy for the Variational Quantum Eigensolver (VQE) applied to nuclear shell model calculations, where each Slater Determinant (SD) is mapped to a qubit, rather than assigning qubits to individual single-particle states. While this approach may increase the total number of qubits required in some cases, it enables the construction of simpler quantum circuits that are more compatible with current noisy intermediate-scale quantum (NISQ) devices. We apply this method to seven nuclei: Four lithium isotopes 6−9 Li from the p -shell, 18 F from the sd -shell, and two heavier nuclei ( 210 Po, and 210 Pb). We run circuits representing their ground states on a noisy simulator (IBM’s FakeFez backend) and quantum hardware ( ibm_pittsburgh ). For heavier nuclei, we demonstrate the feasibility of simulating 210 Po and 210 Pb as 22- and 29-qubit systems, respectively. Additionally, we employ Zero-Noise Extrapolation (ZNE) via two-qubit gate folding to mitigate errors in both simulated and hardware-executed results. Post-mitigation, the best results show less than 4 % deviation from shell model binding energy predictions across all nuclei studied. This SD-based qubit mapping proves particularly effective for lighter nuclei and two-nucleon systems, offering a promising route for near-term quantum simulations in nuclear physics.
Abstract In this work, we introduce a new qubit mapping strategy for the Variational Quantum Eigensolver (VQE) applied to nuclear shell model calculations, where each Slater determinant (SD) is mapped to a qubit, rather than assigning qubits to individual single-particle states. While this approach may increase the total number of qubits required in some cases, it enables the construction of simpler quantum circuits that are more compatible with current noisy intermediate-scale quantum (NISQ) devices. We apply this method to seven nuclei: Four lithium isotopes 6−9Li from the \textit{p}-shell, 18F from the \textit{sd}-shell, and two heavier nuclei (210Po, and 210Pb). We run circuits representing their ground states on a noisy simulator (IBM's \textit{FakeFez} backend) and quantum hardware (ibm_pittsburgh). For heavier nuclei, we demonstrate the feasibility of simulating 210Po and 210Pb as 22- and 29-qubit systems, respectively. Additionally, we employ Zero-Noise Extrapolation (ZNE) via two-qubit gate folding to mitigate errors in both simulated and hardware-executed results. Post-mitigation, the best results show less than 4 \% deviation from shell model predictions across all nuclei studied. This SD-based qubit mapping proves particularly effective for lighter nuclei and two-nucleon systems, offering a promising route for near-term quantum simulations in nuclear physics. PACS numbers: 21.60.Cs, 21.30.Fe, 21.10.Dr, 27.20.+n
Quantum computing is increasingly offering concrete solutions toward the simulation of nuclear structure, with the potential to overcome the exponential scaling that limits classical diagonalization methods in large spaces. A particularly efficient encoding scheme, based on collective like-nucleon pairing modes, reduces the qubit requirements by half and avoids the non-local operator strings of standard fermion-to-qubit mappings. While this quasiparticle framework provides accurate results for semimagic nuclei, it does not adequately describe open-shell systems where proton-neutron correlations become important. In this work, we apply Brillouin-Wigner perturbation theory to systematically improve the quasiparticle description of open-shell nuclei in the sd shell, reaching an energy relative error below 0.2% compared to the nuclear shell model. Furthermore, to make the effective Hamiltonian suitable for quantum simulation, we introduce a mean-field Hartree-Fock approximation of the non-quasiparticle resolvent, achieving ground-state energies typically within 2% of the exact shell-model result. This represents a systematic improvement over the bare quasiparticle Hamiltonian while remaining within the reach of near-term quantum devices.