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arXiv:2305.12856

A sequentially generated variational quantum circuit with polynomial complexity

Xiaokai Hou, Qingyu Li, Man‐Hong Yung, Xusheng Xu, Zizhu Wang, Chu Guo, Xiaoting Wang

Published May 22, 2023• 1 citation
arXivHTMLPDF

Abstract

Variational quantum algorithms have been a promising candidate to utilize near-term quantum devices to solve real-world problems. The powerfulness of variational quantum algorithms is ultimately determined by the expressiveness of the underlying quantum circuit ansatz for a given problem. In this work, we propose a sequentially generated circuit ansatz, which naturally adapts to 1D, 2D, 3D quantum many-body problems. Specifically, in 1D our ansatz can efficiently generate any matrix product states with a fixed bond dimension, while in 2D our ansatz generates the string-bond states. As applications, we demonstrate that our ansatz can be used to accurately reconstruct unknown pure and mixed quantum states which can be represented as matrix product states, and that our ansatz is more efficient compared to several alternatives in finding the ground states of some prototypical quantum many-body systems as well as quantum chemistry systems, in terms of the number of quantum gate operations.

DOI
10.48550/arxiv.2305.12856

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Variational quantum algorithms have been a promising candidate to utilize near-term quantum devices to solve real-world problems. The powerfulness of variational quantum algorithms is ultimately determined by the expressiveness of the underlying quantum circuit ansatz for a given problem. In this work, we propose a sequentially generated circuit ansatz, which naturally adapts to 1D, 2D, 3D quantum many-body problems. Specifically, in 1D our ansatz can efficiently generate any matrix product states with a fixed bond dimension, while in 2D our ansatz generates the string-bond states. As applications, we demonstrate that our ansatz can be used to accurately reconstruct unknown pure and mixed quantum states which can be represented as matrix product states, and that our ansatz is more efficient compared to several alternatives in finding the ground states of some prototypical quantum many-body systems as well as quantum chemistry systems, in terms of the number of quantum gate operations.
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As demonstrated in the density matrix renormalization group (DMRG) method, approximating many-body wave function of electrons using a matrix product state (MPS) is a promising way to solve electronic structure problems. The expressibility of an MPS is determined by the size of the matrices or, in other words, the bond dimension, which unfortunately may be required to be very large in quantum chemistry simulations. In this study, we propose to calculate the ground state energies of molecular systems by variationally optimizing quantum circuit MPS (QCMPS) with a relatively small number of qubits. It is demonstrated that with carefully chosen circuit structure and orbital localization scheme, QCMPS can reach a similar accuracy as that achieved in DMRG with an exponentially large bond dimension. QCMPS simulation of a linear hydrogen molecular chain with 50 orbitals can reach the chemical accuracy using only 6 qubits at a moderate circuit depth. These results suggest that QCMPS is a promising wave function ansatz in the variational quantum eigensolver algorithm for molecular systems.
Quantum Computing is believed to be the ultimate solution for quantum chemistry problems. Before the advent of large-scale, fully fault-tolerant quantum computers, the variational quantum eigensolver (VQE) is a promising heuristic quantum algorithm to solve real world quantum chemistry problems on near-term noisy quantum computers. Here we propose a highly parallelizable classical simulator for VQE based on the matrix product state representation of quantum state, which significantly extend the simulation range of the existing simulators. Our simulator seamlessly integrates the quantum circuit evolution into the classical auto-differentiation framework, thus the gradients could be computed efficiently similar to the classical deep neural network, with a scaling that is independent of the number of variational parameters. As applications, we use our simulator to study commonly used small molecules such as HF, HCl, LiH and H 2 O, as well as larger molecules CO 2 , BeH 2 and H 4 with up to 40 qubits. The favorable scaling of our simulator against the number of qubits and the number of parameters could make it an ideal testing ground for near-term quantum algorithms and a perfect benchmarking baseline for oncoming large scale VQE experiments on noisy quantum computers.
Variational Quantum Algorithms (VQA) are promising to demonstrate quantum advantages on near-term devices. Designing ansatz, a variational circuit with parameterized gates, is of paramount importance for VQA as it lays the foundation for parameter optimizations. Due to the large noise on Noisy-Intermediate Scale Quantum (NISQ) machines, considering circuit size and real device noise in the ansatz design process is necessary. Unfortunately, recent works on ansatz design either consider no noise impact or only treat the real device as a black box with no specific noise information. In this work, we propose to open the black box by designing specific ansatz tailored for the qubit topology on target machines. Specifically, we propose a bottom-up approach to generate topology-specific ansatz. Firstly, we generate topology-compatible sub-circuits with desirable properties such as high expressibility and entangling capability. Then, the sub-circuits are combined together to form an initial ansatz. We further propose circuits stitching to solve the sparse connectivity issue between sub-circuits, and dynamic circuit growing to improve the accuracy. The ansatz constructed with this method is highly flexible and thus we can explore a much larger design space than previous state-of-the-art method in which all ansatz candidates are strict subsets of a pre-defined large ansatz. We use a popular VQA algorithm - Quantum Neural Networks (QNN) for Machine Learning (ML) task as the benchmarks. Experiments on 14 ML tasks show that under the same performance, the TopGen-searched ansatz can reduce the circuit depth and the number of CNOT gates by up to 2 * and 4 * respectively. Experiments on three real quantum machines demonstrate on average 17% accuracy improvements over baselines.
We characterize the variational power of quantum circuit tensor networks in the representation of physical many-body ground states.Such tensor networks are formed by replacing the dense block unitaries and isometries in standard tensor networks by local quantum circuits.We explore both quantum circuit matrix product states and the quantum circuit multiscale entanglement renormalization Ansatz, and introduce an adaptive method to optimize the resulting circuits to high fidelity with more than 10 4 parameters.We benchmark their expressiveness against standard tensor networks, as well as other common circuit architectures, for the 1D and 2D Heisenberg and 1D Fermi-Hubbard models.We find quantum circuit tensor networks to be substantially more expressive than other quantum circuits for these problems, and that they can even be more compact than standard tensor networks.Extrapolating to circuit depths which can no longer be emulated classically, this suggests a region of advantage in quantum expressiveness in the representation of physical ground states.
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious limitation in that it typically relies on a pre-selected wavefunction ansatz that results in approximate wavefunctions and energies. Here we present an arbitrarily accurate variational algorithm that, instead of fixing an ansatz upfront, grows it systematically one operator at a time in a way dictated by the molecule being simulated. This generates an ansatz with a small number of parameters, leading to shallow-depth circuits. We present numerical simulations, including for a prototypical strongly correlated molecule, which show that our algorithm performs much better than a unitary coupled cluster approach, in terms of both circuit depth and chemical accuracy. Our results highlight the potential of our adaptive algorithm for exact simulations with present-day and near-term quantum hardware.