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Wirkungsbasierte Quanten-Monte-Carlo-Methoden für Fermion-Boson-Modelle

Weber, Manuel

Published Jan 1, 2019• 0 citations
OpenAlex

Abstract

This work deals with the development and application of novel quantum Monte Carlo methods to simulate fermion-boson models. Our developments are based on the path-integral formalism, where the bosonic degrees of freedom are integrated out exactly to obtain a retarded fermionic interaction. We give an overview of three methods that can be used to simulate retarded interactions. In particular, we develop a novel quantum Monte Carlo method with global directed-loop updates that solves the autocorrelation problem of previous approaches and scales linearly with system size. We demonstrate its efficiency for the Peierls transition in the Holstein model and discuss extensions to other fermion-boson models as well as spin-boson models. Furthermore, we show how with the help of generating functionals bosonic observables can be recovered directly from the Monte Carlo configurations. This includes estimators for the boson propagator, the fidelity susceptibility, and the specific heat of the Holstein model. The algorithmic developments of this work allow us to study the specific heat of the spinless Holstein model covering its entire parameter range. Its key features are explained from the single-particle spectral functions of electrons and phonons. In the adiabatic limit, the spectral properties are calculated exactly as a function of temperature using a classical Monte Carlo method and compared to results for the Su-Schrieffer-Heeger model.

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This work deals with the development and application of novel quantum Monte Carlo methods to simulate fermion-boson models. Our developments are based on the path-integral formalism, where the bosonic degrees of freedom are integrated out exactly to obtain a retarded fermionic interaction. We give an overview of three methods that can be used to simulate retarded interactions. In particular, we develop a novel quantum Monte Carlo method with global directed-loop updates that solves the autocorrelation problem of previous approaches and scales linearly with system size. We demonstrate its efficiency for the Peierls transition in the Holstein model and discuss extensions to other fermion-boson models as well as spin-boson models. Furthermore, we show how with the help of generating functionals bosonic observables can be recovered directly from the Monte Carlo configurations. This includes estimators for the boson propagator, the fidelity susceptibility, and the specific heat of the Holstein model. The algorithmic developments of this work allow us to study the specific heat of the spinless Holstein model covering its entire parameter range. Its key features are explained from the single-particle spectral functions of electrons and phonons. In the adiabatic limit, the spectral properties are calculated exactly as a function of temperature using a classical Monte Carlo method and compared to results for the Su-Schrieffer-Heeger model.
The directed-loop quantum Monte Carlo method is generalized to the case of retarded interactions. Using the path integral, fermion-boson or spin-boson models are mapped to actions with retarded interactions by analytically integrating out the bosons. This yields an exact algorithm that combines the highly efficient loop updates available in the stochastic series expansion representation with the advantages of avoiding a direct sampling of the bosons. The application to electron-phonon models reveals that the method overcomes the previously detrimental issues of long autocorrelation times and exponentially decreasing acceptance rates. For example, the resulting dramatic speedup allows us to investigate the Peierls quantum phase transition on chains of up to 1282 sites.
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. Furthermore, we generalize the covariance estimator of the fidelity susceptibility, an unbiased diagnostic for phase transitions, to the case of retarded interactions. The new estimators are applied to half-filled spinless and spinful Holstein models in one dimension. The observed renormalization of the phonon mode across the Peierls transition in the spinless model suggests a soft-mode transition in the adiabatic regime. The critical point is associated with a minimum in the phonon kinetic energy and a maximum in the fidelity susceptibility.
Monte Carlo methods have been strong tools in numerous fields. Their simple formulation is easy to implement to many problems and can be adapted from the classical Markov chain Monte Carlo (MCMC) method into any number of related techniques, including the quantum realm. This dissertation first presents three such cases in condensed matter physics. We begin by introducing electron-phonon interactions and building up the phonon models relevant to us in Chapter 2, then covering the groundwork for classical Monte Carlo methods along with how to adapt them for quantum systems in Chapter 3. Chapter 4 utilizes the MCMC formulation to study how “synthetic dimensions” within a classical model can be modeled and simulated. From there, Chapter 5 brings us into quantum systems in order to study the interplay present within a combined Holstein and Su-Schrieffer-Heeger model. Chapter 6 goes through the optical Su-Schrieffer-Heeger model on a triangular lattice to examine the effects of geometric frustration in conjunction with doping from half filling. Finally, Chapter 7 summarizes previous findings and proposes directions for future research, outlining topics of continuing interest.
We introduce the concept of directed loops in stochastic series expansion and path-integral quantum Monte Carlo methods. Using the detailed balance rules for directed loops, we show that it is possible to smoothly connect generally applicable simulation schemes (in which it is necessary to include backtracking processes in the loop construction) to more restricted loop algorithms that can be constructed only for a limited range of Hamiltonians (where backtracking can be avoided). The "algorithmic discontinuities" between general and special points (or regions) in parameter space can hence be eliminated. As a specific example, we consider the anisotropic S=1/2 Heisenberg antiferromagnet in an external magnetic field. We show that directed-loop simulations are very efficient for the full range of magnetic fields (zero to the saturation point) and anisotropies. In particular, for weak fields and anisotropies, the autocorrelations are significantly reduced relative to those of previous approaches. The back-tracking probability vanishes continuously as the isotropic Heisenberg point is approached. For the XY model, we show that back tracking can be avoided for all fields extending up to the saturation field. The method is hence particularly efficient in this case. We use directed-loop simulations to study the magnetization process in the two-dimensional Heisenberg model at very low temperatures. For LxL lattices with L up to 64, we utilize the step structure in the magnetization curve to extract gaps between different spin sectors. Finite-size scaling of the gaps gives an accurate estimate of the transverse susceptibility in the thermodynamic limit: chi( perpendicular )=0.0659+/-0.0002.
We introduce methodologies for highly scalable quantum Monte Carlo simulations of electron-phonon models, and we report benchmark results for the Holstein model on the square lattice. The determinant quantum Monte Carlo (DQMC) method is a widely used tool for simulating simple electron-phonon models at finite temperatures, but it incurs a computational cost that scales cubically with system size. Alternatively, near-linear scaling with system size can be achieved with the hybrid Monte Carlo (HMC) method and an integral representation of the Fermion determinant. Here, we introduce a collection of methodologies that make such simulations even faster. To combat "stiffness" arising from the bosonic action, we review how Fourier acceleration can be combined with time-step splitting. To overcome phonon sampling barriers associated with strongly bound bipolaron formation, we design global Monte Carlo updates that approximately respect particle-hole symmetry. To accelerate the iterative linear solver, we introduce a preconditioner that becomes exact in the adiabatic limit of infinite atomic mass. Finally, we demonstrate how stochastic measurements can be accelerated using fast Fourier transforms. These methods are all complementary and, combined, may produce multiple orders of magnitude speedup, depending on model details.
Based on the canonical Lang-Firsov transformation of the Hamiltonian we develop a very efficient quantum Monte Carlo algorithm for the Holstein model with one electron. Separation of the fermionic degrees of freedom by a reweighting of the probability distribution leads to a dramatic reduction in computational effort. A principal component representation of the phonon degrees of freedom allows to sample completely uncorrelated phonon configurations. The combination of these elements enables us to perform efficient simulations for a wide range of temperature, phonon frequency, and electron-phonon coupling on clusters large enough to avoid finite-size effects. The algorithm is tested in one dimension and the data are compared with exact-diagonalization results and with existing work. Moreover, the ideas presented here can also be applied to the many-electron case. In the one-electron case considered here, the physics of the Holstein model can be described by a simple variational approach.