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arXiv:2408.17294 · Physical Review C

Neutron-proton pairing correlations described on quantum computers

Jing Zhang, Denis Lacroix A, Yann Beaujeault-Taudière

Published Dec 19, 2024• 9 citations
arXivHTMLPDF

Abstract

The ADAPT-VQE (adaptive derivative-assembled pseudo-Trotter Ansatz variational quantum eigensolver) approach is used to solve the neutron-proton pairing problem in atomic nuclei. This variational approach is considered today to be one of the most powerful methods to iteratively find the ground state of a many-body problem, provided a performing set of operators, called the pool of operators, is used to explore the Hilbert space of many-body wave-functions. Three different pools of operators, which might eventually break one or several symmetries of the Hamiltonian during the descent to the ground state, are tested for the neutron-proton pairing problem. We observe that the breaking of some symmetries during the optimization of the trial wave function might, in general, help to speed up the convergence towards the ground state. Still, we rejected the pool of operators that might explicitly break the total particle number because they become uncontrollable during the optimization process. Overall, we observed that the iterative optimization process rapidly becomes a delicate problem when the number of parameters to build the Ansatz increases, and the energy might get stuck at energies higher than the ground state energy. To improve the convergence in this case, several techniques have been proposed, with some better controlling the symmetries during the energy minimization. Among the proposed methods, two have proved effective: one based on an embedding technique and the other on a randomized preparation of the initial state. We conclude that the ADAPT-VQE, complemented by these techniques, can provide a very accurate description of the neutron-proton pairing problem, and can outperform other standardly used techniques that break the particle number symmetry and restore afterwards.

DOI
10.1103/physrevc.110.064320

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The ADAPT-VQE (adaptive derivative-assembled pseudo-Trotter Ansatz variational quantum eigensolver) approach is used to solve the neutron-proton pairing problem in atomic nuclei. This variational approach is considered today to be one of the most powerful methods to iteratively find the ground state of a many-body problem, provided a performing set of operators, called the pool of operators, is used to explore the Hilbert space of many-body wave-functions. Three different pools of operators, which might eventually break one or several symmetries of the Hamiltonian during the descent to the ground state, are tested for the neutron-proton pairing problem. We observe that the breaking of some symmetries during the optimization of the trial wave function might, in general, help to speed up the convergence towards the ground state. Still, we rejected the pool of operators that might explicitly break the total particle number because they become uncontrollable during the optimization process. Overall, we observed that the iterative optimization process rapidly becomes a delicate problem when the number of parameters to build the Ansatz increases, and the energy might get stuck at energies higher than the ground state energy. To improve the convergence in this case, several techniques have been proposed, with some better controlling the symmetries during the energy minimization. Among the proposed methods, two have proved effective: one based on an embedding technique and the other on a randomized preparation of the initial state. We conclude that the ADAPT-VQE, complemented by these techniques, can provide a very accurate description of the neutron-proton pairing problem, and can outperform other standardly used techniques that break the particle number symmetry and restore afterwards.
A quantum computing algorithm is proposed to obtain low-lying excited states in many-body interacting systems. The approximate eigenstates are obtained by using a quantum space diagonalization method in a subspace of states selected from the convergence path of the ADAPT-VQE (adaptive derivative-assembled pseudo-Trotter Ansatz variational quantum eigensolver) towards the ground state of the many-body problem. This method is shown to be accurate with only a small overhead in terms of quantum resources required to get the ground state. We also show that the quantum algorithm might be used to facilitate the convergence of the ADAPT-VQE method itself. Successful applications of the technique are made to like-particle pairing as well as neutron-proton pairing. Finally, the H 4 molecule’s dissociation also illustrates the technique, demonstrating its accuracy and versatility.
In order to answer the problem of Quantum Phase Estimation Algorithm been not suitable for NISQ devices, and allows one to outperform classical computers, Variational Quantum Algorithms (VQAs) were designed. Our subject of interest is the so-called Variational Quantum Eigensolver (VQE) algorithm and was originally designed to simulate electronic structures and to compute the ground state of a given molecule. VQE is made of two main components : an ansatz and a classical optimizer. The ansatz runs on the quantum device and aims to simulate the wavefunction, the parameters of the ansatz will be optimized until the expectation value is minimum. The very first ansatz that has originally been used is called UCCSD and it is based on Coupled Cluster Theory. The main issue considering UCCSD is the large amount of parameters to optimize and this leads us to the introduction of Adaptive Derivative-Assembled Pseudo-Trotter ansatz VQE (ADAPT-VQE) which determines a quasi-optimal ansatz with a minimal number of parameters. The key point of ADAPT-VQE is to grow the ansatz at every step, by adding operators chosen from a pre-determined pool of operators one-at-a-time, assuring that the maximal amount of correlation energy is recovered at each step. There exists different kind of ADAPT-VQE depending on the starting pool of operators as the fermionic-ADAPT, the qubit-ADAPT or even the qubit excitation based (QEB). Our goal is to implement the different types of ADAPT-VQE mentioned before. After a quick review of the theoretical background under all of these concepts, we will implement each algorithm using quiskit. We will also compare all of these algorithms on different criterions such as the number of parameters, the accuracy or the number of CNOT gate used on H2 and LiH molecules. Then we will have a small discussion about the results we obtained.
By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is indirectly assessed by the value of the associated energy. Novel adaptive derivative-assembled pseudo-trotter (ADAPT) ansatz approaches and recent formal advances now establish a clear connection between the theory of quantum chemistry and the quantum state ansatz used to solve the electronic structure problem. Here we benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves for a few selected diatomic molecules, namely H2, NaH, and KH. Using numerical simulation, we find both methods provide good estimates of the energy and ground state, but only ADAPT-VQE proves to be robust to particularities in optimization methods. Another relevant finding is that gradient-based optimization is overall more economical and delivers superior performance than analogous simulations carried out with gradient-free optimizers. The results also identify small errors in the prepared state fidelity which show an increasing trend with molecular size.
Quantum computing offers a scalable approach to solving the nuclear shell model, a highly complex and exponentially scaled many-body problem. This work presents a numerical simulation of the subspace search variational quantum eigensolver (SSVQE) combined with an adaptive derivative-assembles pseudo-trotter (ADAPT) ansatz to obtain the low-lying states of any nuclear system in a single optimization run. As an example, we apply this method in this work to a trivial identical nucleon system, two nucleons in the 0p3/20p_{3/2}0p3/2​ orbital, mapped to 4 qubits depicting m-scheme single-particle states including a surface delta effective interaction using the Jordan-Wigner transformation. The ADAPT-SSVQE algorithm, by utilizing a symmetry-preserving double-excitation ADAPT operator pool, uniquely optimizes a weighted energy sum, forcing the simultaneous convergence of two lowest states within the total angular momentum MJ=0M_J=0MJ​=0 subspace. We demonstrate the accuracy of the method by benchmarking against the exact diagonalization, confirming its potential for probing nuclear structure and pairing phenomena on current and near-future quantum devices without requiring multi-step procedure for excited states.
Adaptive variational quantum simulation algorithms use information from a quantum computer to dynamically create optimal trial wave functions for a given problem Hamiltonian. A key ingredient in these algorithms is a predefined operator pool from which trial wave functions are constructed. Finding suitable pools is critical for the efficiency of the algorithm as the problem size increases. Here, we present a technique called operator pool tiling that facilitates the construction of problem-tailored pools for arbitrarily large problem instances. By first performing an Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) calculation on a smaller instance of the problem using a large, but computationally inefficient, operator pool, we extract the most relevant operators and use them to design more efficient pools for larger instances. We demonstrate the method here on strongly correlated quantum spin models in one and two dimensions, finding that ADAPT automatically finds a highly effective ansatz for these systems. Given that many problems, such as those arising in condensed matter physics, have a naturally repeating lattice structure, we expect the pool tiling method to be a widely applicable technique apt for such systems. Published by the American Physical Society 2024
Designing compact ansätze in Variational Quantum Eigensolver (VQE) is crucial for solving energetic problems of practical molecules on near-term quantum devices. However, existing Adaptive Derivative-Assembled Pseudo-Trotter (ADAPT) ansätze face two challenges: improper operator selection and accumulation of degraded operators. In this paper, we propose the Hamiltonian-Aware (HA) ADAPT-VQE algorithm to address these issues. First, we establish a novel excitation operator selection criterion. It breaks the local constraint of existing criteria by incorporating Hamiltonian information, prioritizes physically meaningful excitation operators, and incurs no extra classical or quantum computational overhead. Furthermore, we develop a problem-adaptive method for discriminating and pruning redundant excitation operators stemming from improper selection and inevitable degradation. This method balances redundant operator pruning and convergence guarantee, and is applicable to ansätze with arbitrary scales. Systematic numerical experiments on typical strongly correlated molecular systems demonstrate that our HA-ADAPT-VQE avoids energy plateaus and outperforms baseline algorithms in terms of energy error, ansatz size, and measurement cost. This work offers an efficient, robust ansatz construction paradigm, facilitating the development and practical deployment of large-scale VQE in quantum chemistry.