Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers

doi:10.1039/d2sc01492k

	Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers
	Li, Weitang 1,2; Huang, Zigeng 1; Cao, Changsu 1; Huang, Yifei 1; Shuai, Zhigang 2; Sun, Xiaoming 3,4; Sun, Jinzhao 5; Yuan, Xiao 6; Lv, Dingshun 1
	2022-08-10
发表期刊	CHEMICAL SCIENCE
ISSN	2041-6520
卷号	13 期号:31 页码:8953-8962
摘要	Quantum computing has recently exhibited great potential in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such as LiH and hydrogen chains of up to 12 qubits, by using quantum algorithms such as variational quantum eigensolver (VQE). Yet, originating from the limitations of the size and the fidelity of near-term quantum hardware, the accurate simulation of large realistic molecules remains a challenge. Here, integrating an adaptive energy sorting strategy and a classical computational method-the density matrix embedding theory, which respectively reduces the circuit depth and the problem size, we present a means to circumvent the limitations and demonstrate the potential of near-term quantum computers toward solving real chemical problems. We numerically test the method for the hydrogenation reaction of C6H8 and the equilibrium geometry of the C-18 molecule, using basis sets up to cc-pVDZ (at most 144 qubits). The simulation results show accuracies comparable to those of advanced quantum chemistry methods such as coupled-cluster or even full configuration interaction, while the number of qubits required is reduced by an order of magnitude (from 144 qubits to 16 qubits for the C-18 molecule) compared to conventional VQE. Our work implies the possibility of solving industrial chemical problems on near-term quantum devices.
DOI	10.1039/d2sc01492k
收录类别	SCI
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000827758300001
出版者	ROYAL SOC CHEMISTRY
引用统计	被引频次：19[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/19799
专题	中国科学院计算技术研究所期刊论文
通讯作者	Lv, Dingshun
作者单位	1.ByteDance Inc, Zhonghang Plaza 43,North 3rd Ring West Rd, Beijing, Peoples R China 2.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China 3.Chinese Acad Sci, Inst Comp Technol, Beijing, Peoples R China 4.Univ Chinese Acad Sci, Beijing, Peoples R China 5.Peking Univ, Ctr Frontiers Comp Studies, Beijing 100871, Peoples R China 6.Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England
推荐引用方式 GB/T 7714	Li, Weitang,Huang, Zigeng,Cao, Changsu,et al. Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers[J]. CHEMICAL SCIENCE,2022,13(31):8953-8962.
APA	Li, Weitang.,Huang, Zigeng.,Cao, Changsu.,Huang, Yifei.,Shuai, Zhigang.,...&Lv, Dingshun.(2022).Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers.CHEMICAL SCIENCE,13(31),8953-8962.
MLA	Li, Weitang,et al."Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers".CHEMICAL SCIENCE 13.31(2022):8953-8962.