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arXiv:2106.15210 · The Journal of Physical Chemistry Letters

Circuit-Depth Reduction of Unitary-Coupled-Cluster Ansatz by Energy Sorting

Yi Fan, Changsu Cao, Xusheng Xu, Zhenyu Li, Dingshun Lv, Man‐Hong Yung

Published Oct 20, 2023• 25 citations
arXivHTMLPDF

Abstract

Quantum computation represents a revolutionary approach to solving problems in quantum chemistry. However, due to the limited quantum resources in the current noisy intermediate-scale quantum (NISQ) devices, quantum algorithms for large chemical systems remain a major task. In this work, we demonstrate that the circuit depth of the unitary coupled cluster (UCC) and UCC-based ansatzes in the algorithm of the variational quantum eigensolver can be significantly reduced by an energy-sorting strategy. Specifically, subsets of excitation operators are first prescreened from the operator pool according to its contribution to the total energy. The quantum circuit ansatz is then iteratively constructed until convergence of the final energy to a typical accuracy. For demonstration, this method has been successfully applied to molecular and periodic systems. Particularly, a reduction of 50%-98% in the number of operators is observed while retaining the accuracy of the original UCCSD operator pools. This method can be straightforwardly extended to general parametric variational ansatzes.

DOI
10.1021/acs.jpclett.3c01804

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Quantum computation represents a revolutionary approach to solving problems in quantum chemistry. However, due to the limited quantum resources in the current noisy intermediate-scale quantum (NISQ) devices, quantum algorithms for large chemical systems remain a major task. In this work, we demonstrate that the circuit depth of the unitary coupled cluster (UCC) and UCC-based ansatzes in the algorithm of the variational quantum eigensolver can be significantly reduced by an energy-sorting strategy. Specifically, subsets of excitation operators are first prescreened from the operator pool according to its contribution to the total energy. The quantum circuit ansatz is then iteratively constructed until convergence of the final energy to a typical accuracy. For demonstration, this method has been successfully applied to molecular and periodic systems. Particularly, a reduction of 50%-98% in the number of operators is observed while retaining the accuracy of the original UCCSD operator pools. This method can be straightforwardly extended to general parametric variational ansatzes.
Unitary coupled cluster (UCC) approaches are an appealing route to utilizing quantum hardware to perform quantum chemistry calculations, as quantum computers can in principle perform UCC calculations in a polynomially scaling fashion, as compared with the exponential scaling required on classical computers. Current noisy intermediate scale quantum computers are limited by both hardware capacity in number of logical qubits and the noise introduced by the deep circuits required for UCC calculations using the variational quantum eigensolver (VQE) approach. We present a combined classical-quantum approach where a stochastic classical UCC preprocessing step is used to determine the important excitations in the UCC Ansatz. The reduced number of selected excitations are then used in a UCC-based VQE calculation. This approach gives a systematically improvable approximation, and we show that significant reductions in quantum resources can be achieved, with simulations on the CH2,N2{\mathrm{CH}}_{2}, {\mathrm{N}}_{2}CH2​,N2​, and N2H2{\mathrm{N}}_{2}{\mathrm{H}}_{2}N2​H2​ molecules giving submillihartree errors.
A variational quantum eigensolver (VQE) designed for noisy intermediate-scale quantum (NISQ) computers is a promising hybrid quantum-classical algorithm for quantum chemical calculations (QCC). Its accuracy and computational cost strongly depend on an ansatz, and unitary coupled-cluster (UCC) ansatze are well-known chemistry-inspired ansatze that can achieve a high accuracy for QCC. However, UCC-based quantum circuits have a high depth and a lot of 2-qubit controlled NOT (CNOT) gates which are sensitive to noises, leading to the low accuracy of VQE running on NISQ computers. To address this issue, we propose a novel offline quantum circuit pruning technique that reduces the number of CNOT gates and depth of UCC-based quantum circuits by reducing the number of excitation operators per parameter to a user-specified value. It is applied only once before VQE is executed (i.e., offline), which is the advantage over state-of-the-art quantum circuit pruning techniques. The evaluation using a quantum computer simulator with a noise model based on a real NISQ device shows that our offline pruning technique improves the accuracy of UCCSD-VQE while sustaining the potential accuracy of the UCCSD ansatz and has a synergy with a well-known noise mitigation method called zero noise extrapolation (ZNE).
Unitary Coupled Cluster (UCC) approaches are an appealing route to utilising quantum hardware to perform quantum chemistry calculations, as quantum computers can in principle perform UCC calculations in a polynomially scaling fashion, as compared to the exponential scaling required on classical computers. Current noisy intermediate scale quantum (NISQ) computers are limited by both hardware capacity in number of logical qubits and the noise introduced by the deep circuits required for UCC calculations using the Variational Quantum Eigensolver (VQE) approach. We present a combined classical--quantum approach where a stochastic classical UCC pre-processing step is used to determine the important excitations in the UCC ansatz. The reduced number of selected excitations are then used in a UCC-based VQE calculation. This approach gives a systematically improvable approximation, and we show that significant reductions in quantum resources can be achieved, with simulations on the CH2_22​, N2_22​ and N2_22​H2_22​ molecules giving sub-milliHartree errors.
Development of resource-friendly quantum algorithms remains highly desirable for noisy intermediate-scale quantum computing. Based on the variational quantum eigensolver (VQE) with unitary coupled-cluster Ansatz, we demonstrate that partitioning of the Hilbert space made possible by the point-group symmetry of the molecular systems greatly reduces the number of variational operators by confining the variational search within a subspace. In addition, we found that instead of including all subterms for each excitation operator, a single-term representation suffices to reach required accuracy for various molecules tested, resulting in an additional shortening of the quantum circuit by a factor of 4–8. With these strategies, VQE calculations on a noise-free quantum simulator achieve energies within a few meVs of those obtained with the full unitary coupled-cluster Ansatz with single and double excitations for the H4-square, H4-chain, and H6-hexagon molecules, while the number of cnot gates, a measure of the quantum-circuit depth, is reduced by a factor of as large as 35. Furthermore, we introduced an efficient “score” parameter to rank the excitation operators, so that the operators causing larger energy reduction can be applied first. Using the H4 square and H4 chain as examples, We demonstrated on noisy quantum simulators that the first few variational operators can bring the energy within the chemical accuracy, while additional operators do not improve the energy since the accumulative noise outweighs the gain from the expansion of the variational Ansatz.
The variational quantum eigensolver (VQE) with shallow or constant-depth quantum circuits is one of the most pursued approaches in the noisy intermediate-scale quantum (NISQ) devices with incoherent errors. In this study, the divide-and-conquer (DC) linear scaling technique, which divides the entire system into several fragments, is applied to the VQE algorithm based on the unitary coupled cluster (UCC) method, denoted as DC-qUCC/VQE, to reduce the number of required qubits. The unitarity of the UCC ansatz that enables the evaluation of the total energy as well as various molecular properties as expectation values can be easily implemented on quantum devices because the quantum gates are unitary operators themselves. Based on this feature, the present DC-qUCC/VQE algorithm is designed to conserve the total number of electrons in the entire system using the density matrix evaluated on a quantum computer. Numerical assessments clarified that the energy errors of the DC-qUCC/VQE calculations decrease by using the constraint of the total number of electrons. Furthermore, the DC-qUCC/VQE algorithm could reduce the number of quantum gates and shows the possibility of decreasing incoherent errors.
Development of resource-friendly quantum algorithms remains highly desirable for noisy intermediate-scale quantum computing.Based on the variational quantum eigensolver (VQE) with unitary coupled-cluster Ansatz, we demonstrate that partitioning of the Hilbert space made possible by the point-group symmetry of the molecular systems greatly reduces the number of variational operators by confining the variational search within a subspace.In addition, we found that instead of including all subterms for each excitation operator, a single-term representation suffices to reach required accuracy for various molecules tested, resulting in an additional shortening of the quantum circuit by a factor of 4-8.With these strategies, VQE calculations on a noise-free quantum simulator achieve energies within a few meVs of those obtained with the full unitary coupled-cluster Ansatz with single and double excitations for the H 4 -square, H 4 -chain, and H 6 -hexagon molecules, while the number of CNOT gates, a measure of the quantum-circuit depth, is reduced by a factor of as large as 35.Furthermore, we introduced an efficient "score" parameter to rank the excitation operators, so that the operators causing larger energy reduction can be applied first.Using the H 4 square and H 4 chain as examples, We demonstrated on noisy quantum simulators that the first few variational operators can bring the energy within the chemical accuracy, while additional operators do not improve the energy since the accumulative noise outweighs the gain from the expansion of the variational Ansatz.