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arXiv:2306.16831

Classical-Assisted Quantum Ground State Preparation with Tensor Network States and Monte Carlo Sampling

Feng-Yu Le, Zhao‐Yun Chen, Wang Lu, Cheng Xue, Chao Wang, Yong‐Jian Han, Yu-Chun Wu, Qing Yan, Shaojun Dong, Guo‐Ping Guo

Published Jun 29, 2023• 1 citation
arXivHTMLPDF

Abstract

Quantum computing offers potential solutions for finding ground states in condensed-matter physics and chemistry. However, achieving effective ground state preparation is also computationally hard for arbitrary Hamiltonians. It is necessary to propose certain assumptions to make this problem efficiently solvable, including preparing a trial state of a non-trivial overlap with the genuine ground state. Here, we propose a classical-assisted quantum ground state preparation method for quantum many-body systems, combining Tensor Network States (TNS) and Monte Carlo (MC) sampling as a heuristic method to prepare a trial state with a non-trivial overlap with the genuine ground state. We extract a sparse trial state by sampling from TNS, which can be efficiently prepared by a quantum algorithm on early fault-tolerant quantum computers. Our method demonstrates a polynomial improvement in scaling of overlap between the trial state and genuine ground state compared to random trial states, as evidenced by numerical tests on the spin-$1/2$ $J_1$-$J_2$ Heisenberg model. Furthermore, our method is a novel approach to hybridize a classical numerical method and a quantum algorithm and brings inspiration to ground state preparation in other fields.

DOI
10.48550/arxiv.2306.16831

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Quantum computing offers potential solutions for finding ground states in condensed-matter physics and chemistry. However, achieving effective ground state preparation is also computationally hard for arbitrary Hamiltonians. It is necessary to propose certain assumptions to make this problem efficiently solvable, including preparing a trial state of a non-trivial overlap with the genuine ground state. Here, we propose a classical-assisted quantum ground state preparation method for quantum many-body systems, combining Tensor Network States (TNS) and Monte Carlo (MC) sampling as a heuristic method to prepare a trial state with a non-trivial overlap with the genuine ground state. We extract a sparse trial state by sampling from TNS, which can be efficiently prepared by a quantum algorithm on early fault-tolerant quantum computers. Our method demonstrates a polynomial improvement in scaling of overlap between the trial state and genuine ground state compared to random trial states, as evidenced by numerical tests on the spin-1/21/21/2 J1J_1J1​-J2J_2J2​ Heisenberg model. Furthermore, our method is a novel approach to hybridize a classical numerical method and a quantum algorithm and brings inspiration to ground state preparation in other fields.
Tensor network states (TNS) methods combined with the Monte Carlo (MC) technique have been proven a powerful algorithm for simulating quantum many-body systems. However, because the ground state energy is a highly non-linear function of the tensors, it is easy to get stuck in local minima when optimizing the TNS of the simulated physical systems. To overcome this difficulty, we introduce a replica-exchange molecular dynamics optimization algorithm to obtain the TNS ground state, based on the MC sampling technique, by mapping the energy function of the TNS to that of a classical mechanical system. The method is expected to effectively avoid local minima. We make benchmark tests on a 1D Hubbard model based on matrix product states (MPS) and a Heisenberg J1-J2 model on square lattice based on string bond states (SBS). The results show that the optimization method is robust and efficient compared to the existing results.
Solving the ground state of quantum many-body systems remains a fundamental challenge in physics and chemistry. Recent advancements in quantum hardware have opened new avenues for addressing this challenge. Inspired by the quantum-enhanced Markov chain Monte Carlo (QeMCMC) algorithm, which was originally designed for sampling the Boltzmann distribution of classical spin models using quantum computers, we introduce a quantum-assisted variational Monte Carlo (QA-VMC) algorithm for solving the ground state of quantum many-body systems by adapting QeMCMC to sample the distribution of a (neural-network) wave function in VMC. The central question is whether such a quantum-assisted proposal can potentially offer a computational advantage over classical methods. Through numerical investigations for the Fermi-Hubbard model and molecular systems, we demonstrate that the quantum-assisted proposal exhibits larger absolute spectral gaps and reduced autocorrelation times compared to conventional classical proposals, leading to more efficient sampling and faster convergence to the ground state in VMC as well as a more accurate and precise estimation of physical observables. This advantage is especially pronounced for specific parameter ranges, where the ground-state configurations are more concentrated in some configurations separated by large Hamming distances. Our results underscore the potential of quantum-assisted algorithms to enhance classical variational methods for solving the ground state of quantum many-body systems.
Abstract Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC with a trial state prepared in quantum circuit, which is employed to obtain the ground state with higher accuracy than QMC alone. We propose an algorithm combining QC-QMC with a hybrid tensor network to extend the applicability of QC-QMC beyond a single quantum device size. In a two-layer quantum-quantum tree tensor, our algorithm for the larger trial wave function can be executed than preparable wave function in a device. Our algorithm is evaluated on the Heisenberg chain model, graphite-based Hubbard model, hydrogen plane model, and MonoArylBiImidazole using full configuration interaction QMC. Our algorithm can achieve energy accuracy (specifically, variance) several orders of magnitude higher than QMC, and the hybrid tensor version of QMC gives the same energy accuracy as QC-QMC when the system is appropriately decomposed. Moreover, we develop a pseudo-Hadamard test technique that enables efficient overlap calculations between a trial wave function and an orthonormal basis state. In a real device experiment by using the technique, we obtained almost the same accuracy as the statevector simulator, indicating the noise robustness of our algorithm. These results suggests that the present approach will pave the way to electronic structure calculation for large systems with high accuracy on current quantum devices.
We propose a novel algorithm for calculating the ground-state energy of quantum many-body systems by combining auxiliary-field quantum Monte Carlo (AFQMC) with tensor-train sketching. In AFQMC, a good trial wavefunction to guide the random walk is crucial for improving the sampling efficiency and controlling the sign problem. Our proposed method iterates between determining a new trial wavefunction in the form of a tensor train, derived from the current walkers, and using this updated trial wavefunction to anchor the next phase of AFQMC. Numerical results demonstrate that the algorithm is highly accurate for large spin systems. The overlap between the estimated trial wavefunction and the ground-state wavefunction also achieves high fidelity. We additionally provide a convergence analysis, highlighting how an effective trial wavefunction can reduce the variance in the AFQMC energy estimation. From a complementary perspective, our algorithm also extends the reach of tensor-train methods for studying quantum many-body systems.
Verifying quantum advantage for practical problems, particularly the ground state energy estimation (GSEE) problem, is one of the central challenges in quantum computing theory. For that purpose, dequantization algorithms play a central role in providing a clear theoretical framework to separate the complexity of quantum and classical algorithms. However, existing dequantized algorithms typically rely on sampling procedures, leading to prohibitively large computational overheads and hindering their practical implementation on classical computers. In this work, we propose a tensor network-based dequantization framework for GSEE that eliminates the sampling process while preserving the asymptotic complexity of prior dequantized algorithms. In our formulation, the overhead arising from sampling is replaced by the growth of the bond dimension required to represent Chebyshev vectors as tensor network states. Consequently, physical structure, such as entanglement and locality, is naturally reflected in the computational cost. By combining this approach with tensor network approximations, such as Matrix Product States (MPS), we construct a practical dequantization algorithm that is executable within realistic computational resources. Numerical simulations demonstrate that our method can efficiently construct high-degree polynomials up to d=104d=10^4d=104 for Hamiltonians with up to 100100100 qubits, explicitly revealing the crossover between classically tractable and quantum advantaged regimes. These results indicate that tensor network-based dequantization provides a crucial tool toward the rigorous, quantitative verification of quantum advantage in realistic many-body systems.
We propose an approach to study the ground state of quantum many-body systems in which tensor network states, specifically projected entangled pair states (PEPSs), and Green's function Monte Carlo (GFMC) are combined. PEPSs, by design, encode the area law which governs the scaling of entanglement entropy in quantum systems with short-range interactions but are hindered by the high computational complexity scaling with bond dimension DDD. GFMC is a highly efficient method, but it usually suffers from the infamous negative sign problem which can be avoided by the fixed-node approximation in which a guiding wave function is utilized to modify the sampling process. The trade-off for the absence of the negative sign problem is the introduction of systematic error by the guiding wave function. In this work, we combine these two methods, PEPS and GFMC, to take advantage of both of them. PEPSs are very accurate variational wave functions, while at the same time, only contractions of the single-layer tensor network are necessary in GFMC, which reduces the cost substantially. Moreover, energy obtained in GFMC is guaranteed to be variational and lower than the variational energy of the guiding PEPS wave function. Benchmark results of the ${J}_{1}\ensuremath{-}{J}_{2}$ Heisenberg model on the square lattice are provided.