Data for Spin-free orbital entropy, mutual information, and correlation analysis

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Data for Spin-free orbital entropy, mutual information, and correlation analysis

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Data for Spin-free orbital entropy, mutual information, and correlation analysis

Popis výsledku anglicky

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.

Druh

X - Nezařazeno

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/EH22_008%2F0004558" target="_blank" >EH22_008/0004558: Pokročilé víceškálové materiály pro nosné klíčové technologie</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2026

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů