Over the past several years, reliable Quantum Monte Carlo results for the charge density wave transition temperature $T_{cdw}$ of the half-filled two dimensional Holstein model in square and honeycomb lattices have become available for the first time. Exploiting the further development of numerical methodology, here we present results in three dimensions, which are made possible through the use of Langevin evolution of the quantum phonon degrees of freedom. In addition to determining $T_{cdw}$ from the scaling of the charge correlations, we also examine the nature of charge order at general wave vectors for different temperatures, couplings, and phonon frequencies, and the behavior of the spectral function and specific heat.
We use an unbiased, continuous-time quantum Monte Carlo method to address the possibility of a zero-temperature phase without charge-density-wave (CDW) order in the Holstein and, by extension, the Holstein-Hubbard model on the half-filled square lattice. In particular, we present results spanning the whole range of phonon frequencies, allowing us to use the well understood adiabatic and antiadiabatic limits as reference points. For all parameters considered, our data suggest that CDW correlations are stronger than pairing correlations even at very low temperatures. These findings are compatibl…
We show that, by an appropriate choice of auxiliary fields and exact integration of the phonon degrees of freedom, it is possible to define a 'sign-free' path integral for the so called Hubbard-Holstein model at half-filling. We use a statistical method, based on an accelerated and efficient Langevin dynamics, for evaluating all relevant correlation functions of the model. Preliminary calculations at $U/t=4$ and $U/t=1$, for $ω_0/t=1$, indicate a quite extended region around $U \simeq {g^2 \over ω_0}$ without either antiferromagnetic or charge-density-wave orders, separating two quantum critic…
Charge Order in the half-filled bond-Holstein Model
University of California, Davis（加州大学戴维斯分校）；San José State University（圣何塞州立大学）；The University of Tennessee, Knoxville（田纳西大学诺克斯维尔分校）；Institute for Advanced Materials and Manufacturing, The University of Tennessee, Knoxville（田纳西大学诺克斯维尔分校先进材料与制造研究所）
Motivated by the current interest in the understanding of the Mott insulators away from half filling, observed in many perovskite oxides, we study the Mott metal-insulator transition (MIT) in the doped Hubbard-Holstein model using the Hatree-Fock mean field theory. The Hubbard-Holstein model is the simplest model containing both the Coulomb and the electron-lattice interactions, which are important ingredients in the physics of the perovskite oxides. In contrast to the half-filled Hubbard model, which always results in a single phase (either metallic or insulating), our results show that away …
The interplay between electron-electron correlations and disorder has been a central theme of condensed matter physics over the last several decades, with particular interest in the possibility that interactions might cause delocalization of an Anderson insulator into a metallic state, and the disrupting effects of randomness on magnetic order and the Mott phase. Here we extend this physics to explore electron-phonon interactions and show, via exact quantum Monte Carlo simulations, that the suppression of the charge density wave correlations in the half-filled Holstein model by disorder can st…
Charge ordering in quarter-filled ladder systems coupled to the lattice
本文利用精确对角化方法研究了四分之一填充梯形体系在电子-声子耦合作用下的电荷有序。作为一个例子，我们认为NaV 2 O 5使用第一原理能带结构计算得到的模型参数。相关的荷斯坦耦合到晶格大大降低了最近邻库仑排斥的临界值，在该临界值处发生锯齿形电荷有序态的形成，然后伴随着静态晶格畸变。计算了畸变晶格背景下的类扭结激发的能量和长度。得到了有和没有静态畸变的梯形上的自旋和电荷谱，并提取了电荷能隙和有效自旋-自旋交换参数J。J与实验结果吻合得很好。动态Holstein模型的分析，仅限于少数声子，表明低频晶格振动增加的电荷顺序，伴随着动态产生的锯齿形晶格畸变。
The one-dimensional Holstein model and its generalizations have been studied extensively to understand the effects of electron-phonon interaction. The half-filled case is of particular interest, as it describes a transition from a metallic phase with a spin gap due to attractive backscattering to a Peierls insulator with charge-density-wave (CDW) order. Our quantum Monte Carlo results support the existence of a metallic phase with dominant power-law charge correlations, as described by the Luther-Emery fixed point. We demonstrate that for Holstein and also for purely fermionic models the spin …
We extend the continuous-time interaction-expansion quantum Monte Carlo method with respect to measuring observables for fermion-boson lattice models. Using generating functionals, we express expectation values involving boson operators, which are not directly accessible because simulations are done in terms of a purely fermionic action, as integrals over fermionic correlation functions. We also demonstrate that certain observables can be inferred directly from the vertex distribution, and present efficient estimators for the total energy and the phonon propagator of the Holstein model. Furthe…
We present a Quantum Monte Carlo (QMC) study, based on the Langevin equation, of a Hamiltonian describing electrons coupled to phonon degrees of freedom. The bosonic part of the action helps control the variation of the field in imaginary time. As a consequence, the iterative conjugate gradient solution of the fermionic action, which depends on the boson coordinates, converges more rapidly than in the case of electron-electron interactions, such as the Hubbard Hamiltonian. Fourier Acceleration is shown to be a crucial ingredient in reducing the equilibration and autocorrelation times. After de…
The spectral functions of the one-band half-filled 1D Hubbard chain are calculated using the exchange-correlation potential formalism developed recently. The exchange-correlation potential is adopted from the exact potential derived from the Hubbard dimer. Within an approximation in which the full Green function is replaced by a non-interacting one, the spectral functions can be calculated analytically. Despite the simplicity of the approximation, the resulting spectra are in favorable agreement with the more accurate results obtained from the dynamic density-matrix renormalization group metho…
Real-space topology and charge order in the Haldane-Holstein Model
University of Houston（休斯顿大学）；Universidad Andrés Bello（安德烈斯贝略大学）；Universidade Federal Fluminense（弗鲁米嫩塞联邦大学）；University of California, Davis（加州大学戴维斯分校）；Texas Center for Superconductivity, University of Houston（休斯顿大学超导中心）
We use a Langevin approach to treat the finite temperature dynamics of displacement variables in the half-filled spinless Holstein model. Working in the adiabatic regime we exploit the smallness of the adiabatic parameter to simplify the memory effects and estimate displacement costs from an "instantaneous" electronic Hamiltonian. We use a phenomenological damping rate, and uncorrelated thermal noise. The low temperature state has checkerboard charge order (CO) and the Langevin scheme generates equilibrium thermodynamic properties that accurately match Monte Carlo results. It additionally yiel…
Tight binding models like the Hubbard Hamiltonian are most often explored in the context of uniform intersite hopping $t$. The electron-electron interactions, if sufficiently large compared to this translationally invariant $t$, can give rise to ordered magnetic phases and Mott insulator transitions, especially at commensurate filling. The more complex situation of non-uniform $t$ has been studied within a number of situations, perhaps most prominently in multi-band geometries where there is a natural distinction of hopping between orbitals of different degree of overlap. In this paper we expl…
We study the Holstein model of spinless fermions, which at half-filling exhibits a quantum phase transition from a metallic Tomonaga-Luttinger liquid phase to an insulating charge-density-wave (CDW) phase at a critical electron-phonon coupling strength. In our work, we focus on the real-time evolution starting from two different types of initial states that are CDW ordered: (i) ideal CDW states with and without additional phonons in the system and (ii) correlated ground states in the CDW phase. We identify the mechanism for CDW melting in the ensuing real-time dynamics and show that it strongl…
We review exact numerical results for one-dimensional quantum systems with half-filled bands. The topics covered include Peierls transitions in Holstein, Fröhlich, Su-Schrieffer-Heeger, and Heisenberg models with quantum phonons, competing fermion-boson and fermion-fermion interactions, as well as symmetry-protected topological states in fermion and anyon models.
The effect of electron-phonon coupling (EPC) on Dirac fermions has recently been explored numerically on a honeycomb lattice, leading to precise quantitative values for the finite temperature and quantum critical points. In this paper, we use the unbiased determinant Quantum Monte Carlo (DQMC) method to study the Holstein model on a half-filled staggered-flux square lattice, and compare with the honeycomb lattice geometry, presenting results for a range of phonon frequencies $0.1 \leqslant ω\leqslant 2.0$. We find that the interactions give rise to charge-density wave (CDW) order, but only abo…
We solve for the finite temperature collective mode dynamics in the Holstein-double exchange problem, using coupled Langevin equations for the phonon and spin variables. We present results in a strongly anharmonic regime, close to a polaronic instability. For our parameter choice the system transits from an `undistorted' ferromagnetic metal at low temperature to a structurally distorted paramagnetic insulator at high temperature, through a short range charge ordered (CO) phase near the ferromagnetic crossover at $T_{FM}$. The small amplitude harmonic phonons at low temperature cross over to la…
