Data for Spin-free orbital entropy, mutual information, and correlation analysis
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F26%3A00647040" target="_blank" >RIV/61388955:_____/26:00647040 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Data for Spin-free orbital entropy, mutual information, and correlation analysis
Original language description
The dataset contains the inputs for DMRG calculations, outputs, reduced density matrices and the quantum information measures.Orbital entropies, pair entropies, and mutual information have become popular tools for 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 correlationand reveal the correlation pattern between different orbitals.However, this pattern can become rather complicated and sometimes difficult to interpret for large active spacesand is not invariant with respect to the spin projection (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 Ms.
Czech name
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Czech description
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Classification
Type
X - Unclassified
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
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
Others
Publication year
2026
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů