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Simultaneous Spin and Point-Group Adaptation in Exact Diagonalization of Spin Clusters

A projection-operator technique that adapts the uncoupled product basis of a Heisenberg spin cluster to both total spin S and point-group irreducible representation at once, avoiding the recoupling transformations that make conventional coupling-scheme methods intractable. Blocks the isotropic spin Hamiltonian for efficient exact diagonalization of spin rings and polyhedra.

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Simultaneous Spin and Point-Group Adaptation in Exact Diagonalization of Spin Clusters

Exact diagonalization of a Heisenberg spin cluster means numerically finding the energy levels of its isotropic spin Hamiltonian. The Hilbert space grows exponentially with the number of spin centers…