A toolbox of spin-adapted generalized Pauli constraints
Fuente:
arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866912426408017920 |
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| author | Liebert, Julia Lemke, Yannick Altunbulak, Murat Maciazek, Tomasz Ochsenfeld, Christian Schilling, Christian |
| author_facet | Liebert, Julia Lemke, Yannick Altunbulak, Murat Maciazek, Tomasz Ochsenfeld, Christian Schilling, Christian |
| contents | We establish a toolbox for studying and applying spin-adapted generalized Pauli constraints (GPCs) in few-electron quantum systems. By exploiting the spin symmetry of realistic $N$-electron wave functions, the underlying one-body pure $N$-representability problem simplifies, allowing us to calculate the GPCs for larger system sizes than previously accessible. We then uncover and rigorously prove a superselection rule that highlights the significance of GPCs: whenever a spin-adapted GPC is (approximately) saturated - referred to as (quasi)pinning - the corresponding $N$-electron wave function assumes a simplified structure. Specifically, in a configuration interaction expansion based on natural orbitals only very specific spin configuration state functions may contribute. To assess the nontriviality of (quasi)pinning, we introduce a geometric measure that contrasts it with the (quasi)pinning induced by simple (spin-adapted) Pauli constraints. Applications to few-electron systems suggest that previously observed quasipinning largely stems from spin symmetries. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_15464 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A toolbox of spin-adapted generalized Pauli constraints Liebert, Julia Lemke, Yannick Altunbulak, Murat Maciazek, Tomasz Ochsenfeld, Christian Schilling, Christian Quantum Physics Strongly Correlated Electrons Chemical Physics We establish a toolbox for studying and applying spin-adapted generalized Pauli constraints (GPCs) in few-electron quantum systems. By exploiting the spin symmetry of realistic $N$-electron wave functions, the underlying one-body pure $N$-representability problem simplifies, allowing us to calculate the GPCs for larger system sizes than previously accessible. We then uncover and rigorously prove a superselection rule that highlights the significance of GPCs: whenever a spin-adapted GPC is (approximately) saturated - referred to as (quasi)pinning - the corresponding $N$-electron wave function assumes a simplified structure. Specifically, in a configuration interaction expansion based on natural orbitals only very specific spin configuration state functions may contribute. To assess the nontriviality of (quasi)pinning, we introduce a geometric measure that contrasts it with the (quasi)pinning induced by simple (spin-adapted) Pauli constraints. Applications to few-electron systems suggest that previously observed quasipinning largely stems from spin symmetries. |
| title | A toolbox of spin-adapted generalized Pauli constraints |
| topic | Quantum Physics Strongly Correlated Electrons Chemical Physics |
| url | https://arxiv.org/abs/2502.15464 |