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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...
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| Vydáno v: | Chem Sci |
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| Hlavní autoři: | , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
The Royal Society of Chemistry
2020
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8179312/ https://ncbi.nlm.nih.gov/pubmed/34163976 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0sc04847j |
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