Molecular Structure Optimization Based on Electrons–Nuclei Quantum Dynamics Computation

[Image: see text] 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....

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Detalles Bibliográficos
Autores principales: Hirai, Hirotoshi, Horiba, Takahiro, Shirai, Soichi, Kanno, Keita, Omiya, Keita, Nakagawa, Yuya O., Koh, Sho
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202041/
https://www.ncbi.nlm.nih.gov/pubmed/35722014
http://dx.doi.org/10.1021/acsomega.2c01546

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202041/
https://www.ncbi.nlm.nih.gov/pubmed/35722014
http://dx.doi.org/10.1021/acsomega.2c01546

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