.png){kind=icon}
返回
Simulating chemical reaction dynamics on quantum computer
.png){kind=icon}
OA
AI
DOI：10.1063/5.0192036.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
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 H-2 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 H-2, LiH, H+ + H-2, 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.
Keyword:
SCATTERING
ALGORITHM
MOLECULES
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
机构
引用论文
分享收藏A variational eigenvalue solver on a photonic quantum processor光子量子处理器上的变分特征值求解器.png)
NATURE COMMUNICATIONS
OAAI
NATURE COMMUNICATIONSIF15.7
OAAI分享收藏Hardware efficient quantum algorithms for vibrational structure calculationsCHEMICAL SCIENCEOAAI
CHEMICAL SCIENCEIF7.4
OAAI分享收藏
查看更多内容