Variational Quantum Simulation for Quantum Chemistry

Li, Yfan1,2; Hu, Jiaqi1,2; Zhang, Xiao-Ming1,2,3; Song, Zhigang1,2,4; Yung, Man-Hong1,2,5,6

2019-04

10.1002/adts.201800182

Advanced Theory and Simulations   影响因子和分区

2513-0390

2513-0390

Variational quantum-classical hybrid algorithms are emerging as important tools for simulating quantum chemistry with quantum devices. These algorithms can be applied to evaluate various molecular properties, including potential energy surfaces. Here in, recent progresses on the development of the so-called variational quantum eigensolver (VQE) are surveyed. The eigensolver aims at reducing the consumption of quantum resources as much as possible. The key feature of VQE is that variation quantum states are optimized by a feedback process, where the measurement of the Hamiltonian is implemented term by term. This approach avoids the need of encoding all of the information about the molecular Hamiltonian in a quantum circuit. The VQE method is also compatible with classical methods in quantum chemistry, such as unitary coupled-cluster ansatz. Furthermore, basic elements of VQE are covered, such as qubit encoding, mapping rules of the fermionic operators, ansatz preparation, together with several techniques for improving the performance, including constraining, and error mitigation.

chemistry simulation hybrid quantum-classical algorithm quantum computing quantum simulation variational quantum eigensolver

ESCI ; SCI ; EI

英语

第一 ; 通讯

Science, Technology and Innovation Commission of Shenzhen Municipality[JCYJ20170412152620376] ; Science, Technology and Innovation Commission of Shenzhen Municipality[JCYJ20170817105046702] ; Science, Technology and Innovation Commission of Shenzhen Municipality[ZDSYS201703031659262]

Science & Technology - Other Topics

Multidisciplinary Sciences

WOS:000463986600015

WILEY-V C H VERLAG GMBH

20203209018921

Potential energy ; Quantum optics ; Signal encoding ; Encoding (symbols) ; Numerical methods ; Hamiltonians ; Quantum computers

Information Theory and Signal Processing:716.1 ; Computer Systems and Equipment:722 ; Data Processing and Image Processing:723.2 ; Light/Optics:741.1 ; Physical Chemistry:801.4 ; Numerical Methods:921.6 ; Quantum Theory; Quantum Mechanics:931.4

Web of Science

1.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Engn, Shenzhen 518055, Peoples R China;
2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China;
3.City Univ Hong Kong, Dept Phys, Kowloon, Tat Chee Ave, Hong Kong 999077, Peoples R China;
4.Univ Cambridge, Dept Engn, JJ Thomson Ave, Cambridge CB3 0FA, England;
5.Southern Univ Sci & Technol, Shenzhen Key Lab Quantum Sci & Engn, Shenzhen 518055, Peoples R China;
6.Huawei Technol, Cent Res Inst, Shenzhen 518129, Peoples R China

Li, Yfan,Hu, Jiaqi,Zhang, Xiao-Ming,et al. Variational Quantum Simulation for Quantum Chemistry[J]. Advanced Theory and Simulations,2019,2(4).

Li, Yfan,Hu, Jiaqi,Zhang, Xiao-Ming,Song, Zhigang,&Yung, Man-Hong.(2019).Variational Quantum Simulation for Quantum Chemistry.Advanced Theory and Simulations,2(4).

Li, Yfan,et al."Variational Quantum Simulation for Quantum Chemistry".Advanced Theory and Simulations 2.4(2019).