Quantum implementation of the unitary coupled cluster for simulating molecular electronic structure

Shen, Yangchao1; Zhang, Xiang1; Zhang, Shuaining1; Zhang, Jing-Ning1; Yung, Man-Hong1,2; Kim, Kihwan1

2017-02-15

10.1103/PhysRevA.95.020501

PHYSICAL REVIEW A   影响因子和分区

2469-9926

2469-9934

In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used ab initio methods, which is critically limited by its nonunitary nature. The unitary modification as an ideal solution to the problem is, however, extremely inefficient in classical conventional computation. Here, we provide experimental evidence that indeed the unitary version of the coupled-cluster ansatz can be reliably performed in a physical quantum system, a trapped-ion system. We perform a simulation on the electronic structure of a molecular ion (HeH+), where the ground-state energy surface curve is probed, the energies of the excited states are studied, and bond dissociation is simulated nonperturbatively. Our simulation takes advantages from quantum computation to overcome the intrinsic limitations in classical computation, and our experimental results indicate that the method is promising for preparing molecular ground states for quantum simulations.

SCI ; EI

英语

ESI高被引 ; NI论文

通讯

National Natural Science Foundation of China[11374178] ; National Natural Science Foundation of China[11405093] ; National Natural Science Foundation of China[11574002] ; National Natural Science Foundation of China[11504197]

Optics ; Physics

Optics ; Physics, Atomic, Molecular & Chemical

WOS:000393941900002

AMER PHYSICAL SOC

20170803369259

Cluster analysis ; Computational chemistry ; Electronic structure ; Excited states ; Ground state ; Ions ; Quantum chemistry ; Quantum computers ; Quantum optics ; Trapped ions

Computer Systems and Equipment:722 ; Computer Software, Data Handling and Applications:723 ; Physical Chemistry:801.4 ; Numerical Methods:921.6 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

PHYSICS

Web of Science

1.Tsinghua Univ, Inst Interdisciplinary Informat Sci, Ctr Quantum Informat, Beijing 100084, Peoples R China
2.South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Peoples R China

Shen, Yangchao,Zhang, Xiang,Zhang, Shuaining,et al. Quantum implementation of the unitary coupled cluster for simulating molecular electronic structure[J]. PHYSICAL REVIEW A,2017,95(2).

Shen, Yangchao,Zhang, Xiang,Zhang, Shuaining,Zhang, Jing-Ning,Yung, Man-Hong,&Kim, Kihwan.(2017).Quantum implementation of the unitary coupled cluster for simulating molecular electronic structure.PHYSICAL REVIEW A,95(2).

Shen, Yangchao,et al."Quantum implementation of the unitary coupled cluster for simulating molecular electronic structure".PHYSICAL REVIEW A 95.2(2017).