Computational Analysis of Chemical Reactions Using a Variational Quantum Eigensolver Algorithm without Specifying Spin Multiplicity

[Image: see text] The analysis of a chemical reaction along the ground-state potential energy surface in conjunction with an unknown spin state is challenging because electronic states must be separately computed several times using different spin multiplicities to find the lowest energy state. Howe...

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Detalles Bibliográficos
Autores principales: Shirai, Soichi, Iwakiri, Hokuto, Kanno, Keita, Horiba, Takahiro, Omiya, Keita, Hirai, Hirotoshi, Koh, Sho
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10249088/
https://www.ncbi.nlm.nih.gov/pubmed/37305284
http://dx.doi.org/10.1021/acsomega.3c01875

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10249088/
https://www.ncbi.nlm.nih.gov/pubmed/37305284
http://dx.doi.org/10.1021/acsomega.3c01875

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