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    Finite-temperature fermion Monte Carlo simulations of frustrated spin-Peierls systems

    João C. Inácio1,*, Jeroen van den Brink2,3, Fakher F. Assaad1,3, and Toshihiro Sato2,3

    • 1Institut für Theoretische Physik und Astrophysik, Universität Würzburg, 97074 Würzburg, Germany
    • 2Institute for Theoretical Solid State Physics, IFW Dresden, 01069 Dresden, Germany
    • 3Würzburg-Dresden Cluster of Excellence ct.qmat, Germany

    • *Contact author: joao.carvalho-inacio@uni-wuerzburg.de

    Phys. Rev. B 112, 014404 – Published 1 July, 2025

    DOI: https://doi.org/10.1103/ssdc-9bsk

    Abstract

    The Abrikosov fermion representation of the spin-1/2 degree of freedom allows for auxiliary-field quantum Monte Carlo simulations of frustrated spin systems. This approach provides a manifold of equivalent actions over which the negative sign problem can be optimized. As a result, we can reach temperature scales well below the magnetic scale. Here, we show how to generalize this algorithm to spin-Peierls systems. In contrast to exact diagonalization approaches, Monte Carlo methods are not Hilbert space bound such that the computational effort per sweep remains invariant when adding phonons. However, the computational effort required to generate independent configurations increases in the presence of phonons. We also show that, for the specific case of the Kitaev-Heisenberg model, the inclusion of phonons does not render the negative sign problem more severe. This new algorithm hence allows us to investigate the interplay between phonon degrees of freedom and magnetic frustration. We present results for frustrated and nonfrustrated spin systems.

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