中文版 | English
Title

Qubit unitary coupled cluster with generalized single and paired double excitations ansatz for variational quantum eigensolver

Author
Corresponding AuthorLiu, Sheng; Zhao, Yan
Publication Years
2022-08-01
DOI
Source Title
ISSN
0020-7608
EISSN
1097-461X
Abstract
Variational quantum eigensolver (VQE) with a unitary coupled cluster (UCC) ansatz has been suggested as a promising method for electronic structure calculations on future quantum computers. However, the complexity of the excitation terms for UCC with the single and double excitations (UCCSD) ansatz is up-bounded to O oM ((NTHORNN2)-N-2) where N is the number of electrons and M is the number of spin orbitals. The gate complexity of quantum circuit for the UCCSD ansatz is up-bounded to O MoM (NTHORNN2)-N-2 using the Jordan-Wigner transformation. These complexities significantly limit the implementation of UCCSD on current Noisy Intermediate-Scale Quantum (NISQ) devices. Herein, we developed a k-QUpCCGSD ansatz which is based on the generalized paired double excitation operators and the particle preserving exchange gate. The former reduces the number of the excitation operators, the latter reduces the number of qubit gates for transforming excitation operators to quantum circuit. The gate complexity of the proposed k-QUpCCGSD ansatz is upbounded to OokM(2) THORN, which significantly reduce the complexity of the VQE algorithm on NISQ devices. The performance of the proposed ansatz on VQE is demonstrated by calculating ground-state dissociation energy curves of the H6, LiH, H2O, and BeH2 molecules with the STO-3G minimal basis set, and the accuracy is evaluated by comparing to the full configuration interaction (FCI) benchmarks. Moreover, we compare the number of quantum gates, especially the CNOT gates, and accuracies of various ansatzes. The assessments have shown that the accuracy of qubit unitary coupled cluster (QUCC) ansatzes is slightly worse than that of the UCC ones, but the circuit complexity of QUCC is much less than that of UCC. Among the tested QUCC ansatzes, k-QUpCCGSD achieves higher accuracy with fewer quantum gates than QUCCSD, and k-QUpCCGSD is a promising ansatz for VQE calculation on NISQ devices.
Keywords
URL[Source Record]
Indexed By
SCI ; EI
Language
English
SUSTech Authorship
Others
Funding Project
Key R&D Program of Hubei[2021BAA173]
WOS Research Area
Chemistry ; Mathematics ; Physics
WOS Subject
Chemistry, Physical ; Mathematics, Interdisciplinary Applications ; Quantum Science & Technology ; Physics, Atomic, Molecular & Chemical
WOS Accession No
WOS:000842172200001
Publisher
EI Accession Number
20223612678987
EI Keywords
Benchmarking ; Cluster computing ; Ground state ; Lithium compounds ; Logic gates ; Numerical methods ; Quantum chemistry ; Quantum electronics ; Qubits
ESI Classification Code
Logic Elements:721.2 ; Digital Computers and Systems:722.4 ; Light, Optics and Optical Devices:741 ; Nanotechnology:761 ; Physical Chemistry:801.4 ; Numerical Methods:921.6 ; Quantum Theory; Quantum Mechanics:931.4
ESI Research Field
CHEMISTRY
Data Source
Web of Science
Citation statistics
Cited Times [WOS]:0
Document TypeJournal Article
Identifierhttp://kc.sustech.edu.cn/handle/2SGJ60CL/394132
DepartmentDepartment of Physics
Affiliation
1.Wuhan Univ, Inst Technol Sci, Wuhan 430072, Peoples R China
2.Southern Univ Sci & Technol, Dept Phys, Shenzhen, Peoples R China
3.Huawei Technol Q27, Beijing, Peoples R China
Recommended Citation
GB/T 7714
Xie, Qing-Xing,Zhang, Wen-gang,Xu, Xu-Sheng,et al. Qubit unitary coupled cluster with generalized single and paired double excitations ansatz for variational quantum eigensolver[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2022.
APA
Xie, Qing-Xing,Zhang, Wen-gang,Xu, Xu-Sheng,Liu, Sheng,&Zhao, Yan.(2022).Qubit unitary coupled cluster with generalized single and paired double excitations ansatz for variational quantum eigensolver.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
MLA
Xie, Qing-Xing,et al."Qubit unitary coupled cluster with generalized single and paired double excitations ansatz for variational quantum eigensolver".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2022).
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