The seniority quantum number in Tensor Network States
| العنوان: | The seniority quantum number in Tensor Network States |
|---|---|
| المؤلفون: | Dimitri Van Neck, Klaas Gunst, Stijn De Baerdemacker, Peter A. Limacher |
| المصدر: | SciPost Chemistry. 1 |
| بيانات النشر: | Stichting SciPost, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | Chemical Physics (physics.chem-ph), Physics, Strongly Correlated Electrons (cond-mat.str-el), 010304 chemical physics, FOS: Physical sciences, chemistry.chemical_element, Molecular systems, Quantum number, 01 natural sciences, Symmetry (physics), Condensed Matter - Strongly Correlated Electrons, Neon, chemistry, Unpaired electron, Seniority (financial), Physics - Chemical Physics, Quantum mechanics, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Tensor, 010306 general physics, Wave function |
| الوصف: | We employ tensor network methods for the study of the seniority quantum number - defined as the number of unpaired electrons in a many-body wave function - in molecular systems. Seniority-zero methods recently emerged as promising candidates to treat strong static correlations in molecular systems, but are prone to deficiencies related to dynamical correlation and dispersion. We systematically resolve these deficiencies by increasing the allowed seniority number using tensor network methods. In particular, we investigate the number of unpaired electrons needed to correctly describe the binding of the neon and nitrogen dimer and the $D_{6h}$ symmetry of benzene. Comment: Submission to SciPost |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f516eab11918dfdd039c3eadf4c2816 https://doi.org/10.21468/scipostchem.1.1.001 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....5f516eab11918dfdd039c3eadf4c2816 |
| قاعدة البيانات: | OpenAIRE |
| الوصف غير متاح. |