Symmetry-projected spin-AGP methods applied to spin systems

Zhiyuan Liu; Thomas M Henderson; Gustavo E Scuseria

doi:10.1063/5.0274797

Symmetry-projected spin-AGP methods applied to spin systems

J Chem Phys. 2025 Jul 14;163(2):024132. doi: 10.1063/5.0274797.

Authors

Zhiyuan Liu¹, Thomas M Henderson^{1

2}, Gustavo E Scuseria^{1

2}

Affiliations

¹ Department of Physics and Astronomy, Rice University, Houston, Texas 77005-1892, USA.
² Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.

PMID: 40637186
DOI: 10.1063/5.0274797

Abstract

Symmetry-projected wave function methods capture static correlation by breaking and restoring the symmetries of a system. In this article, we present the symmetry-projected spin antisymmetrized geminal power (spin-AGP) state projected onto space group symmetry as well as complex conjugation, spin-flip, and time-reversal symmetries. The method is benchmarked on the 1D XXZ model and the 2D J1 - J2 model with square and triangular lattices. Our results indicate that symmetry projection methods provide a powerful tool for frustrated spin systems.