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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Molecular Structure Optimization Based on Electrons-Nuclei Quantum Dynamics Computation.

Hirotoshi Hirai¹, Takahiro Horiba¹, Soichi Shirai¹

¹Toyota Central R&D Laboratories., Inc., 41-1, Yokomichi, Nagakute, Aichi 480-1192, Japan.

|June 20, 2022

Summary

This study introduces a novel quantum dynamics method for molecular structure optimization. It efficiently finds the global minimum structure using fewer quantum measurements and is ideal for future quantum computers.

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Area of Science:

Quantum Chemistry
Computational Chemistry
Molecular Dynamics

Background:

Traditional molecular structure optimization methods can be computationally intensive and may converge to local minima.
Accurate determination of molecular structures is crucial for understanding chemical properties and reactions.

Purpose of the Study:

To present a new molecular structure optimization method based on quantum dynamics.
To demonstrate the method's ability to find the global minimum structure efficiently.

Main Methods:

Treating both nuclei and electrons as quantum mechanical particles.
Optimizing the many-body wave function using the imaginary time evolution method.
Numerical demonstrations on a two-dimensional H2+ system and a H-C-N system.

Main Results:

The optimized nuclear positions were determined with a small number of quantum measurements.
The global minimum structure was obtained without reliance on sophisticated initial structures, avoiding local minima.
The method shows promise for application on quantum computers.

Conclusions:

The proposed quantum dynamics method offers an efficient and robust approach to molecular structure optimization.
This method has the potential to become a powerful tool with the advancement of quantum computing.
It overcomes limitations of traditional methods by efficiently finding global minima and requiring fewer observations.