Optimizing Molecular Structures Quantum Computing in Chemical Simulation

Abstract

Quantum computing has shown promise in chemical simulation and other fields where computationally hard problems must be tackled. This research focuses on optimizing molecule structures, which is an important step in understanding the properties and activities of chemical substances. It also studies the possibility of quantum computing in this domain. The system's many-body wave function is optimized using the imaginary time evolution approach, with nuclei and electrons both being considered quantum mechanical particles. Based on numerical experiments in two-dimensional H2+ and H-C-N systems, the authors find that their suggested method may have two benefits—it can find the best nuclear positions with few observations (quantum measurements), and it can find the global minimum structure of nuclei without starting from a complex initial structure and getting stuck in local minima. It is anticipated that this approach would function admirably with quantum computers, and its advancement will pave the road for its potential application as a potent tool.