2025/01/02 by Shadan Ghassemi Tabrizi, Thomas D. Kühne, Tabrizi, Shadan Ghassemi +1 · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced NMR Techniques and Applications #FOS: Physical sciences #Magnetism in coordination complexes #Physics of Superconductivity and Magnetism #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.2501.01160
openalex publication_date 2025/01/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
While either spin or point-group adaptation is straightforward when considered independently, the standard technique for factoring isotropic spin Hamiltonians by the total spin S and the irreducible representation of the point-group is limited by the complexity of transformations between different coupling-schemes that are related by site-permutations. To overcome these challenges, we apply projection-operators directly to uncoupled basis-states, enabling the simultaneous treatment of spin and point-group symmetry without the need for recoupling-transformations. This provides a simple and efficient approach for the exact diagonalization of isotropic spin-models that we illustrate with applications to Heisenberg spin-rings and polyhedra, including systems that are computationally inaccessible with conventional coupling-techniques.