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arXiv:2411.03196 · International Symposium on Lattice Field Theory (LATTICE)

Hubbard interaction at finite T on a Hexagonal lattice

Lado Razmadze, Thomas Luu

Published Dec 5, 2024• 4 citations
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Abstract

The temporal finite volume induces significant effects in Monte Carlo simulations of systems in low dimensions, such as graphene, a 2-D hexagonal system known for its unique electronic properties and numerous potential applications. In this work, we explore the behavior of fermions on a hexagonal sheet with a Hubbard-type interaction characterized by coupling $U$. This system exhibits zero or near zero-energy excitations that are highly sensitive to finite temperature effects. We compute corrections to the self-energy and the effective mass of low-energy excitations, arriving at a quantization condition that includes the temporal finite volume. These analyses are then conducted for both zero and finite temperatures. Our findings reveal that the first-order $\mathcal{O}(U)$ contributions are absent, leading to non-trivial corrections starting at $\mathcal{O}(U^2)$. We validate our calculations against exact and numerical results obtained from Hybrid Monte Carlo simulations on small lattices.

DOI
10.22323/1.466.0071

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The temporal finite volume induces significant effects in Monte Carlo simulations of systems in low dimensions, such as graphene, a 2-D hexagonal system known for its unique electronic properties and numerous potential applications. In this work, we explore the behavior of fermions on a hexagonal sheet with a Hubbard-type interaction characterized by coupling UUU. This system exhibits zero or near zero-energy excitations that are highly sensitive to finite temperature effects. We compute corrections to the self-energy and the effective mass of low-energy excitations, arriving at a quantization condition that includes the temporal finite volume. These analyses are then conducted for both zero and finite temperatures. Our findings reveal that the first-order O(U)\mathcal{O}(U)O(U) contributions are absent, leading to non-trivial corrections starting at O(U2)\mathcal{O}(U^2)O(U2). We validate our calculations against exact and numerical results obtained from Hybrid Monte Carlo simulations on small lattices.
We take advantage of recent improvements in the grand canonical Hybrid Monte Carlo (HMC) algorithm, to perform a precision study of the single-particle gap in the hexagonal Hubbard model, with on-site electron-electron interactions. After carefully controlled analyses of the Trotter error, the thermodynamic limit, and finite-size scaling with inverse temperature, we find a critical coupling of Uc/κ=3.835(14)U_c/κ=3.835(14)Uc​/κ=3.835(14) and the critical exponent ν=1.181(43)ν=1.181(43)ν=1.181(43) for the semimetal-antiferromagnetic Mott insulator quantum phase transition in the hexagonal Hubbard Model. Based on these results, we provide a unified, comprehensive treatment of all operators that contribute to the anti-ferromagnetic, ferromagnetic, and charge-density-wave structure factors and order parameters of the hexagonal Hubbard Model. We expect our findings to improve the consistency of Monte Carlo determinations of critical exponents. We perform a data collapse analysis and determine the critical exponent β=0.898(37)β=0.898(37)β=0.898(37). We consider our findings in view of the SU(2)SU(2)SU(2) Gross-Neveu, or chiral Heisenberg, universality class. We also discuss the computational scaling of the HMC algorithm. Our methods are applicable to a wide range of lattice theories of strongly correlated electrons. The Ising model, a simple statistical model for ferromagnetism, is one such theory. There are analytic solutions for low dimensions and very efficient Monte Carlo methods, such as cluster algorithms, for simulating this model in special cases. However most approaches do not generalise to arbitrary lattices and couplings. We present a formalism that allows one to apply HMC simulations to the Ising model, demonstrating how a system with discrete degrees of freedom can be simulated with continuous variables.
We study the phase diagram of the fermionic Hubbard model on the hexagonal lattice in the space of on-site and nearest neighbor couplings with Hybrid-Monte-Carlo simulations. With pure on-site repulsion this allows to determine the critical coupling strength for spin-density wave formation with the standard approach of introducing a small mass term, explicitly breaking the sublattice symmetry. The analogous mass term for charge-density wave formation above a critical nearest-neighbor repulsion, on the other hand, would introduce a fermion sign problem. The competition between the two and the phase diagram in the space of the two coouplings can however be studied in simulations without explicit sublattice symmetry breaking. Our results compare qualitatively well with the Hartree-Fock phase diagram. We furthermore demonstrate how spin-symmetry breaking by the Euclidean time discretization can be avoided also, when using an improved fermion action based on an exponetial transfer matrix with exact sublattice symmetry.
We study the phase diagram of the fermionic Hubbard model on the hexagonal lattice in the space of on-site and nearest neighbor couplings with Hybrid-Monte-Carlo simulations. With pure on-site repulsion this allows to determine the critical coupling strength for spin-density wave formation with the standard approach of introducing a small mass term, explicitly breaking the sublattice symmetry. The analogous mass term for charge-density wave formation above a critical nearest-neighbor repulsion, on the other hand, would introduce a fermion sign problem. The competition between the two and the phase diagram in the space of the two coouplings can however be studied in simulations without explicit sublattice symmetry breaking. Our results compare qualitatively well with the Hartree-Fock phase diagram. We furthermore demonstrate how spin-symmetry breaking by the Euclidean time discretization can be avoided also, when using an improved fermion action based on an exponetial transfer matrix with exact sublattice symmetry.
Single-particle excitation spectra of the two-dimensional Hubbard model on the square lattice near half filling and at zero temperature are investigated on the basis of the self-consistent projection operator method. The method guarantees a high accuracy of the spectra with high energy and high momentum resolutions. It takes into account long-range intersite correlations as well as the strong on-site correlations. Effects of nonlocal excitations are clarified by comparing the results with those of the single-site approximation. The calculated spectra verify the quantum Monte-Carlo results for finite temperatures. The spectra at the Fermi level yield a hole-like Fermi surface in the underdoped region and an electron-like Fermi surface in the overdoped region. From a numerical analysis of the momentum dependent effective mass and self-energy, it is concluded that a marginal Fermi-liquid like state persists even at finite doping concentrations in the strongly correlated region because a van Hove singularity is pinned to the Fermi surface. It is also found that a kink structure appears in the quasiparticle energy band in the same region. The kink is shown to be caused by a mixing between the quasiparticle band and an excitation band with strong short-range antiferromagnetic correlations. These results suggest an explanation for some of the unusual properties of the normal state in high-TcT_{\rm c}Tc​ cuprates.
We report results of large-scale quantum Monte Carlo (QMC) simulations of graphene. Using cutting-edge algorithmic improvements, we are able to consider spatial volumes, corresponding to 20808 electrons, that allow us to access energy scales of direct relevance to experiments. Using constrained random phase approximation (cRPA) estimates of short-ranged interactions combined with a Coulomb tail, we are able to successfully confront numerical and experimental estimates of the Fermi velocity renormalization, thus fixing the parameters of microscopic Hamiltonian to exactly reproduce the experimental data. Subsequent comparison of the QMC results with perturbation theory not only show the non-Fermi liquid character of graphene, but also prove the importance of lattice-scale physics and higher-order perturbative corrections beyond RPA for the quantitative description of the experimental data for the Fermi velocity renormalization in suspended graphene. The same Monte Carlo technique is subsequently employed to investigate electrical transport by computing the renormalization of the optical conductivity in freestanding graphene. The large lattice sizes and low temperatures accessible in our QMC simulations enable a clear resolution of the Dirac plateau in the spectral function, even in the presence of interactions. We demonstrate that, despite the strong renormalization of the single-particle dispersion, the optical conductivity remains essentially constant, in agreement with current experimental observations. This finding points toward the possibility of extending the theorem on the absence of optical conductivity renormalization for the Hubbard model on the hexagonal lattice to the case of long-range interactions.