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Physical Review A

Concurrent quantum eigensolver for multiple low-energy eigenstates

Guanglei Xu, Yang Guo, Xishun Li, K. Wang, Z. Fan, Zhenjing Zhou, Haijun Liao, Tao Xiang

Published May 30, 2023• 8 citations
Publisher

Abstract

We propose a quantum algorithm that diagonalizes a Hamiltonian by implementing an ansatz that satisfies the generalized Rayleigh-Ritz variational principle. This algorithm uses a purification technique to target many quantum states in one quantum circuit and allows multiple eigenstates to be optimized and determined simultaneously. Moreover, it requires a reasonable circuit depth compared to existing algorithms and enables flexible postprocessing on the accurately determined eigensubspace. Using the transverse-field Ising model, we confirm that the eigenvalues obtained with the algorithm converge efficiently and uniformly with the iteration steps, tested by both simulations and IBM platform measurements. As limited quantum resources are needed, this algorithm is promising for noise resilience, better performances, and versatile applications.

DOI
10.1103/physreva.107.052423

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We propose a quantum algorithm that diagonalizes a Hamiltonian by implementing an ansatz that satisfies the generalized Rayleigh-Ritz variational principle. This algorithm uses a purification technique to target many quantum states in one quantum circuit and allows multiple eigenstates to be optimized and determined simultaneously. Moreover, it requires a reasonable circuit depth compared to existing algorithms and enables flexible postprocessing on the accurately determined eigensubspace. Using the transverse-field Ising model, we confirm that the eigenvalues obtained with the algorithm converge efficiently and uniformly with the iteration steps, tested by both simulations and IBM platform measurements. As limited quantum resources are needed, this algorithm is promising for noise resilience, better performances, and versatile applications.
The state-of-the-art quantum computing hardware has entered the noisy intermediate-scale quantum (NISQ) era. Having been constrained by the limited number of qubits and shallow circuit depth, NISQ devices have nevertheless demonstrated the potential of applications on various subjects. One example is the variational quantum eigensolver (VQE) that was first introduced for computing ground states. Although VQE has now been extended to the study of excited states, the algorithms previously proposed involve a recursive optimization scheme which requires many extra operations with significantly deeper quantum circuits to ensure the orthogonality of different trial states. Here we propose a new algorithm to determine many low energy eigenstates simultaneously. By introducing ancillary qubits to purify the trial states so that they keep orthogonal to each other throughout the whole optimization process, our algorithm allows these states to be efficiently computed in one quantum circuit. Our algorithm reduces significantly the complexity of circuits and the readout errors, and enables flexible post-processing on the eigen-subspace from which the eigenpairs can be accurately determined. We demonstrate this algorithm by applying it to the transverse Ising model. By comparing the results obtained using this variational algorithm with the exact ones, we find that the eigenvalues of the Hamiltonian converge quickly with the increase of the circuit depth. The accuracies of the converged eigenvalues are of the same order, which implies that the difference between any two eigenvalues can be more accurately determined than the eigenvalues themselves.
The determination of the ground and low-lying excited states is critical in many studies of quantum chemistry and condensed-matter physics. Recent theoretical work proposes a variational quantum eigensolver using ancillary qubits to generate entanglement in the variational circuits, which avoids complex ansatz circuits and successive measurements in the previous algorithms. In this work, we employ the ancilla-entangled variational quantum eigensolver to simultaneously compute multiple low-lying eigenenergies and eigenstates of the H2 molecule and three- and five-spin transverse field Ising models (TFIMs) on a superconducting quantum processor. We obtain the potential energy curves of H2 and show an indication of antiferromagnetic to paramagnetic phase transition in the TFIMs from the average absolute magnetization. Our experiments demonstrate that the algorithm is capable of simultaneously determining multiple eigenenergies and eigenstates of many-body systems with high efficiency and accuracy and with less computational resources.
We develop a quantum filter diagonalization method (QFD) that lies somewhere between the variational quantum eigensolver (VQE) and the phase estimation algorithm (PEA) in terms of required quantum circuit resources and conceptual simplicity. QFD uses a set of of time-propagated guess states as a variational basis for approximate diagonalization of a sparse Pauli Hamiltonian. The variational coefficients of the basis functions are determined by the Rayleigh-Ritz procedure by classically solving a generalized eigenvalue problem in the space of time-propagated guess states. The matrix elements of the subspace Hamiltonian and subspace metric matrix are each determined in quantum circuits by a one-ancilla extended swap test, i.e., statistical convergence of a one-ancilla PEA circuit. These matrix elements can be determined by many parallel quantum circuit evaluations, and the final Ritz estimates for the eigenvectors can conceptually be prepared as a linear combination over separate quantum state preparation circuits. The QFD method naturally provides for the computation of ground-state, excited-state, and transition expectation values. We numerically demonstrate the potential of the method by classical simulations of the QFD algorithm for an N=8 octamer of BChl-a chromophores represented by an 8-qubit ab initio exciton model (AIEM) Hamiltonian. Using only a handful of time-displacement points and a coarse, variational Trotter expansion of the time propagation operators, the QFD method recovers an accurate prediction of the absorption spectrum.
Abstract Computing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture, specific exploitation of quantum advantage, or result quality, one common feature is their rooting in the Schrödinger equation. However, through contracting (or projecting) the eigenvalue equation, more efficient strategies can be designed for near-term quantum devices. Here we demonstrate that when combined with the Rayleigh–Ritz variational principle for mixed quantum states, the ground-state contracted quantum eigensolver (CQE) can be generalized to compute any number of quantum eigenstates simultaneously. We introduce two excited-state (anti-Hermitian) CQEs that perform the excited-state calculation while inheriting many of the remarkable features of the original ground-state version of the algorithm, such as its scalability. To showcase our approach, we study several model and chemical Hamiltonians and investigate the performance of different implementations.
Determining the low-energy eigenspectra of quantum many-body systems is a long-standing challenge in physics. In this paper, we solve this problem by introducing two algorithms to determine low-energy eigenstates based on a compact matrix product state (MPS) representation of multiple targeted eigenstates. The first algorithm utilizes a canonicalization approach that takes advantage of the imaginary-time evolution of multitarget MPSs, offering faster convergence and ease of implementation. The second algorithm employs a variational approach that optimizes local tensors on the Grassmann manifold, capable of achieving higher accuracy. These algorithms can be used independently or combined to enhance convergence speed and accuracy. We apply them to the transverse-field Ising model and demonstrate that the calculated low-energy eigenspectra agree remarkably well with the exact solution. Moreover, the eigenenergies exhibit uniform convergence in gapped phases, suggesting that the low-energy excited eigenstates have nearly the same level of accuracy as the ground state. Our results highlight the accuracy and versatility of multitarget MPS-based algorithms for determining low-energy eigenspectra and their potential applications in quantum many-body physics.
Finding the eigenstates of a many-body Hamiltonian is a fundamental challenge in physics and computational science. Since the search space grows exponentially with system size, numerous classical and quantum algorithms have been developed to address this problem. A practical strategy is to identify a physics-informed low-dimensional subspace that effectively accommodates the low-lying eigenstates, thereby reducing the computational complexity. In this paper, we propose a recursive module-coupling algorithm, which iteratively treats a system as a composition of locally-coupled smaller modules, with low-energy subspace estimated successively according to the same recursive structure. Unlike the density matrix renormalization group (DMRG) approach that optimizes a global matrix product state through repeated local sweeps and obtains excited states sequentially, our algorithm constructs a physically tailored variational basis from module eigenstates and obtains several low-energy states on an equal footing, leading to substantial speedups if targeting moderate accuracy. Our proposed method further leads naturally to a recursive quantum variational algorithm, providing a systematic and modular circuit-construction framework compatible with contemporary gate-based quantum architectures. At each recursive level, block encoders are trained to map logical basis states onto the retained physical subspace, within which a variational circuit is subsequently optimized. Such a quantum-circuit implementation provides not only a quantum multistate eigensolver, but also a systematic prescription for hierarchically constructing quantum state-preparation circuits. Classical simulations demonstrate the accuracy and efficiency of the proposed method, whereas experiments on IBM quantum processors show that eigenstate preparation with reasonable fidelities is achievable even in the current NISQ era.