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_____%2F25%3A00635963" target="_blank" >RIV/61388955:_____/25:00635963 - isvavai.cz</a>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Spin-free orbital entropy, mutual information and correlation analysis

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Spin-free orbital entropy, mutual information and correlation analysis

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

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

2025

Kód důvěrnosti údajů

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

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

1362-3028

Svazek periodika

123

Číslo periodika v rámci svazku

19-20

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

14

Strana od-do

e2500632

Kód UT WoS článku

001488669100001

EID výsledku v databázi Scopus

2-s2.0-105005485998