Molecular Structure Optimization based on Electrons-Nuclei Quantum Dynamics Computation

• URL: http://arxiv.org/abs/2107.06631v3
• Date: Sat, 7 Aug 2021 13:28:04 GMT
• Title: Molecular Structure Optimization based on Electrons-Nuclei Quantum Dynamics Computation
• Authors: Hirotoshi Hirai, Takahiro Horiba, Soichi Shirai, Keita Kanno, Keita Arimitsu, Yuya O. Nakagawa and Sho Koh
• Abstract summary: A new concept of the molecular structure optimization method is presented. The many-body wave function of the system is optimized by the imaginary time evolution method. This method is considered to be suitable for quantum computers, the development of which will realize its application as a powerful method.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• 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.

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