Ground States of Heisenberg Spin Clusters from a Cluster-Based Projected Hartree–Fock Approach

Abstract

Recent work on approximating ground states of Heisenberg spin clusters by projected Hartree–Fock theory (PHF) is extended to a cluster-based ansatz (cPHF). Whereas PHF variationally optimizes a site–spin product state for the restoration of spin- and point-group symmetry, cPHF groups sites into discrete clusters and uses a cluster-product state as the broken-symmetry reference. Intracluster correlation is thus already included at the mean-field level, and intercluster correlation is introduced through symmetry projection. Variants of cPHF differing in the broken and restored symmetries are evaluated for ground states and singlet-triplet gaps of antiferromagnetic spin rings for various cluster sizes, where cPHF in general affords a significant improvement over ordinary PHF, although the division into clusters lowers the cyclical symmetry. In contrast, certain two- or three-dimensional spin arrangements permit cluster groupings compatible with the full spatial symmetry. We accordingly demonstrate that cPHF yields approximate ground states with correct spin- and point-group quantum numbers for honeycomb lattice fragments and symmetric polyhedra.