Molecular Structure Optimization based on Quantum Dynamics ComputationMolecular Structure Optimization based on Quantum Dynamics Computation

We show the concept of the molecular structure optimization method based on quantum dynamics computations. There, the nuclei are treated as quantum mechanical particles so are the electrons, and the many-body wave function of the system is optimized by an imaginary time evolution method. We focus on the fact that the optimized many-body wave function has large stochastic amplitudes at the nuclei positions, and show that the optimized nuclei positions can be specified with a small number of observations.