Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers
文献类型：期刊论文
| 作者 | Li, Weitang5,6; Huang, Zigeng6; Cao, Changsu6; Huang, Yifei6; Shuai, Zhigang5; Sun, Xiaoming3,4; Sun, Jinzhao2; Yuan, Xiao1; Lv, Dingshun6 |
| 刊名 | CHEMICAL SCIENCE
 |
| 出版日期 | 2022-08-10 |
| 卷号 | 13期号:31页码:8953-8962 |
| ISSN号 | 2041-6520 |
| DOI | 10.1039/d2sc01492k |
| 英文摘要 | 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. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| 出版者 | ROYAL SOC CHEMISTRY |
| WOS记录号 | WOS:000827758300001 |
| 源URL | [http://119.78.100.204/handle/2XEOYT63/19798]  |
| 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.Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England 2.Peking Univ, Ctr Frontiers Comp Studies, Beijing 100871, Peoples R China 3.Univ Chinese Acad Sci, Beijing, Peoples R China 4.Chinese Acad Sci, Inst Comp Technol, Beijing, Peoples R China 5.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China 6.ByteDance Inc, Zhonghang Plaza 43,North 3rd Ring West Rd, Beijing, Peoples R China |
| 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. |
入库方式： OAI收割
来源：计算技术研究所
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