Molecular Structure Optimization based on Electrons-Nuclei Quantum Dynamics Computation

TL;DR

This paper introduces a novel quantum dynamics-based method for molecular structure optimization treating nuclei and electrons as quantum particles, demonstrated on a 2D H$^+_2$ molecule, with potential for quantum computer implementation.

Contribution

It presents a new quantum dynamics approach for molecular structure optimization that treats nuclei and electrons quantum mechanically, suitable for quantum computing.

Findings

Optimized nuclear positions with few observations.

Method demonstrated on a 2D H$^+_2$ molecule.

Suitable for future quantum computer applications.

Abstract

A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is optimized by the imaginary time evolution method. A demonstration with a 2-dimensional H$^+_2$ molecule shows that the optimized nuclear positions can be specified with a small number of observations. This method is considered to be suitable for quantum computers, the development of which will realize its application as a powerful method.