Molecular Structure Optimization based on Electrons-Nuclei Quantum Dynamics Computation
Quantum Physics
2022-06-06 v3
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 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.
Cite
@article{arxiv.2107.06631,
title = {Molecular Structure Optimization based on Electrons-Nuclei Quantum Dynamics Computation},
author = {Hirotoshi Hirai and Takahiro Horiba and Soichi Shirai and Keita Kanno and Keita Arimitsu and Yuya O. Nakagawa and Sho Koh},
journal= {arXiv preprint arXiv:2107.06631},
year = {2022}
}