Quantum simulation of water-molecule bond angles using an NMR quantum computer

Xu, Feng1,2; Yang, Fan1,3,4,5; Wei, Chao1,2; Chen, Xinyu3,4; Wei, Shijie5; Wang, Hefeng6; Li, Jun1,2; Xin, Tao1,2

2024-04-15

10.1103/PhysRevA.109.042618

PHYSICAL REVIEW A   影响因子和分区

2469-9926

2469-9934

Determining the properties of molecules, such as bond angles and bond lengths, is an important part of materials science. Quantum simulators are expected to efficiently determine them by calculating their energy spectrum. Compared with the previous single -resonant quantum eigensolver adopted in simulating water molecule [Phys. Rev. Lett. 122 , 090504 (2019)], we propose a multiresonant quantum eigensolver that can search for the energy spectrum of molecules in a parallel manner. Our approach can exponentially save the cost of finding the energy spectrum by a factor of 2 r , where r is the number of ancillary qubits. As an interesting demonstration, we have designed and implemented an experiment to determine the bond angle of water molecules on a four-qubit nuclear spin quantum processor. We experimentally estimate the ground and first excitation energies and their corresponding states for effective water Hamiltonians with different H -O bond angles. The experimental results clearly show that the molecule structure with angle H-O similar to 100 degrees bond angle is most stable. We believe that our approach sheds light on further applications in solving quantum chemical problems.

SCI ; EI

英语

第一 ; 通讯

Basic and Applied Basic Research Foundation["2022B1515020074","2021B1515020070"] ; Guangdong Provincial Key Laboratory[2019B121203002] ; Shenzhen Science and Technology Program["RCYX20200714114522109","KQTD20200820113010023"]

Optics ; Physics

Optics ; Physics, Atomic, Molecular & Chemical

WOS:001220236200001

AMER PHYSICAL SOC

PHYSICS

Web of Science

1.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Engn, Shenzhen 518055, Peoples R China
2.Southern Univ Sci & Technol, Guangdong Prov Key Lab Quantum Sci & Engn, Shenzhen 518055, Guangdong, Peoples R China
3.Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China
4.Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China
5.Beijing Acad Quantum Informat Sci, Beijing 100193, Peoples R China
6.Xi An Jiao Tong Univ, Dept Appl Phys, Xian 710049, Peoples R China

Xu, Feng,Yang, Fan,Wei, Chao,et al. Quantum simulation of water-molecule bond angles using an NMR quantum computer[J]. PHYSICAL REVIEW A,2024,109(4).

Xu, Feng.,Yang, Fan.,Wei, Chao.,Chen, Xinyu.,Wei, Shijie.,...&Xin, Tao.(2024).Quantum simulation of water-molecule bond angles using an NMR quantum computer.PHYSICAL REVIEW A,109(4).

Xu, Feng,et al."Quantum simulation of water-molecule bond angles using an NMR quantum computer".PHYSICAL REVIEW A 109.4(2024).