Quantum algorithm for a chemical reaction path optimization by using a variational quantum algorithm and a reaction path generation

Abstract: The search for new computational tasks of quantum chemistry that can be performed on current quantum computers is important for the development of quantum computing and quantum chemistry. Although calculations of chemical reactions have a wide range of applications in quantum chemical calculations, a quantum algorithm for obtaining activation energy $E_a$, which determines the rate of chemical reactions, has not been performed. In this study, we propose a quantum algorithm for the chemical reaction path optimization to obtain $E_a$. In our algorithm, quantum circuits can be used not only for the energy evaluation by the variational quantum eigensolver (VQE) but also for chemical reaction path generation. The chemical reaction path is obtained by encoding the initial reaction path to the circuit, operating parameterized gates, and extracting the path information by measurement. The nudged elastic band method was used for optimizing a reaction path, and the ground-state calculation for each state on the path was performed by the VQE or the exact diagonalization (ED). The proposed algorithm was applied to $\mathrm{H}_2 + \mathrm{H} \rightarrow \mathrm{H}_2 + \mathrm{H}$ reaction, and we confirmed that $E_a$ was obtained accurately in the case of both the VQE and the ED. We also obtained numerical results that the entanglement between the images accelerates the path optimization. From these results, we show the feasibility of performing fast and accurate chemical reaction calculations by using quantum algorithms.