A quantum algorithm for spin chemistry: a Bayesian exchange coupling parameter calculator with broken-symmetry wave functions

The Heisenberg exchange coupling parameter J (H = −2JS(i) · S(j)) characterises the isotropic magnetic interaction between unpaired electrons, and it is one of the most important spin Hamiltonian parameters of multi-spin open shell systems. The J value is related to the energy difference between hig...

Descripción completa

Detalles Bibliográficos
Autores principales: Sugisaki, Kenji, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Takui, Takeji
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179312/
https://www.ncbi.nlm.nih.gov/pubmed/34163976
http://dx.doi.org/10.1039/d0sc04847j

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179312/
https://www.ncbi.nlm.nih.gov/pubmed/34163976
http://dx.doi.org/10.1039/d0sc04847j

Ejemplares similares