Symmetry-projected cluster mean-field theory applied to spin systems

Papastathopoulos-Katsaros, Athanasios; Henderson, Thomas M.; Scuseria, Gustavo E.

doi:10.1063/5.0155765

Symmetry-projected cluster mean-field theory applied to spin systems

Journal Article · Wed Aug 23 00:00:00 EDT 2023 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0155765· OSTI ID:1989193

^[1]; ^[2]; ^[2]

Department of Chemistry, Rice University 1 , Houston, Texas 77005, USA; Rice University
Department of Chemistry, Rice University 1 , Houston, Texas 77005, USA; Department of Physics and Astronomy, Rice University 2 , Houston, Texas 77005, USA

We introduce S_z spin-projection based on cluster mean-field theory and apply it to the ground state of strongly correlated spin systems. In cluster mean-fields, the ground state wavefunction is written as a factorized tensor product of optimized cluster states. In previous work, we have focused on unrestricted cluster mean-field, where each cluster is S_z symmetry adapted. We here remove this restriction by introducing a generalized cluster mean-field (GcMF) theory, where each cluster is allowed to access all S_z sectors, breaking S_z symmetry. In addition, a projection scheme is used to restore global S_z, which gives rise to the S_z spin-projected generalized cluster mean-field (S_zGcMF). Both of these extensions contribute to accounting for inter-cluster correlations. We benchmark these methods on the 1D, quasi-2D, and 2D J₁ – J₂ and XXZ Heisenberg models. Furthermore, our results indicate that the new methods (GcMF and S_zGcMF) provide a qualitative and semi-quantitative description of the Heisenberg lattices in the regimes considered, suggesting them as useful references for further inter-cluster correlations, which are discussed in this work.

View Accepted Manuscript (DOE)

Research Organization:: Rice University, Houston, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); Welch Foundation

Grant/Contract Number:: SC0001474

OSTI ID:: 1989193

Alternate ID(s):: OSTI ID: 2349220

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 8 Vol. 159; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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