Optimization of chemical reaction path via molecular geometry generation using quantum circuits
Shu Kanno · arXiv (Cornell University) · 2020
The search for new tasks related to quantum chemical calculations that can be performed on current quantum computers is important for the development of both quantum computing and quantum chemical calculations. Although chemical reaction calculations have a wide range of applications in quantum chemical calculations, there is no quantum algorithm for obtaining the activation energy ($E_a$), which determines the rate of chemical reactions for any given substance. In this study, we propose a quantum algorithm for obtaining $E_a$ for a given substance by optimizing the reaction path via molecular geometry generation using quantum circuits. The nudged elastic band method was used to optimize a reaction path, and the ground state calculation for each state on the reaction path involved either variational quantum eigensolver (VQE) or exact diagonalization (ED). The proposed algorithm was applied to H2 + H -> H + H2 reaction, and the reaction path was correctly optimized. Moreover, the activation energy was obtained with good accuracy regardless of whether VQE or ED is used for the ground state calculation. The results demonstrate the feasibility of performing the chemical reaction calculations using quantum algorithms.