Simulating chemical reaction dynamics on quantum computer

Author:

Gong Qiankun1,Man Qingmin1,Zhao Jianyu1ORCID,Li Ye1ORCID,Dou Menghan1,Wang Qingchun2ORCID,Wu Yu-Chun23ORCID,Guo Guo-Ping123ORCID

Affiliation:

1. Origin Quantum Computing Company Limited 1 , Hefei, Anhui 230026, China

2. Institute of Artificial Intelligence, Hefei Comprehensive National Science Center 2 , Hefei, Anhui 230088, China

3. CAS Key Laboratory of Quantum Information, School of Physics, University of Science and Technology of China 3 , Hefei 230026, China

Abstract

The electronic energies of molecules have been successfully evaluated on quantum computers. However, more attention is paid to the dynamics simulation of molecules in practical applications. Based on the variational quantum eigensolver (VQE) algorithm, Fedorov et al. proposed a correlated sampling (CS) method and demonstrated the vibrational dynamics of H2 molecules [J. Chem. Phys. 154, 164103 (2021)]. In this study, we have developed a quantum approach by extending the CS method based on the VQE algorithm (labeled eCS-VQE) for simulating chemical reaction dynamics. First, the CS method is extended to the three-dimensional cases for calculation of first-order energy gradients, and then, it is further generalized to calculate the second-order gradients of energies. By calculating atomic forces and vibrational frequencies for H2, LiH, H+ + H2, and Cl− + CH3Cl systems, we have seen that the approach has achieved the CCSD level of accuracy. Thus, we have simulated dynamics processes for two typical chemical reactions, hydrogen exchange and chlorine substitution, and obtained high-precision reaction dynamics trajectories consistent with the classical methods. Our eCS-VQE approach, as measurement expectations and ground-state wave functions can be reused, is less demanding in quantum computing resources and is, therefore, a feasible means for the dynamics simulation of chemical reactions on the current noisy intermediate-scale quantum-era quantum devices.

Funder

National Natural Science Foundation of China

Innovation Program for Quantum Science and Technology

Publisher

AIP Publishing

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