Spin-free orbital entropy, mutual information and correlation analysis

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F25%3A00635963" target="_blank" >RIV/61388955:_____/25:00635963 - isvavai.cz</a>
Result on the web
<a href="https://www.tandfonline.com/doi/full/10.1080/00268976.2025.2500632?src=exp-la" target="_blank" >https://www.tandfonline.com/doi/full/10.1080/00268976.2025.2500632?src=exp-la</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2025.2500632" target="_blank" >10.1080/00268976.2025.2500632</a>

Result language
angličtina
Original language name
Spin-free orbital entropy, mutual information and correlation analysis
Original language description
Orbital entropies, pair entropies and mutual information have become popular tools for the analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital (e.g. from the DMRG active space) participates in the strong correlation and reveals the correlation pattern between different orbitals. However, this pattern can become rather complicated and sometimes difficult to interpret for large active spaces and is not invariant with respect to the spin projection ( $ M_s $ Ms) component of the spin multiplet state. We introduce a modified spin-free orbital entropy, pair entropy and mutual information, which simplify the correlation analysis and are invariant with respect to $ M_s $ Ms. By comparing these quantities with their ´original´ spin-including counterparts, one can distinguish static correlation due to spin couplings from the ´genuine´ strong correlation due to a multiconfigurational character of the wave function. We illustrate the approach on a model consisting of a non-interacting dimer of triplet diradicals and on a more realistic example of iron-sulphur bound complexes with one and two iron atoms.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/EH22_008%2F0004558" target="_blank" >EH22_008/0004558: Advanced MUltiscaLe materials for key Enabling Technologies</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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