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.
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.
Spin-boson models are simple examples of quantum dissipative systems, but also serve as effective models in quantum magnetism and exhibit nontrivial criticality. Recently, they have been established as a platform to study the nontrivial renormalization-group (RG) scenario of fixed-point annihilation, in which two intermediate-coupling RG fixed points collide and generate an extremely slow RG flow near the collision. For the Bose Kondo model, a single
S=1/2 spin where each spin component couples to an independent bosonic bath with power-law spectrum
∝ωs via dissipation strengths
αi,
i∈{x,y,z}, such phenomena occur sequentially for the U(1)-symmetric model at
αz=0 and the SU(2)-symmetric case at
αz=αxy, as the bath exponent
s<1 is tuned. Here we use an exact wormhole quantum Monte Carlo method for retarded interactions to explore how this nontrivial fixed-point structure affects the phase diagram and phase transitions of the anisotropic model. In particular, we show how fixed-point annihilation within a symmetry-enhanced critical manifold leads to (i) a continuous order-to-order transition beyond the Landau paradigm, (ii) a symmetry-enhanced first-order transition, and (iii) pseudocriticality, which can be tuned into each other via the bath exponent
s. We extract critical exponents at the continuous transition, but also find scaling behavior at the symmetry-enhanced first-order transition, for which the inverse correlation-length exponent is given by the bath exponent
s. Moreover, we provide direct numerical evidence for pseudocritical scaling on both sides of the fixed-point collision, which manifests in an extremely slow drift of the correlation-length exponent. We also study the crossover away from the SU(2)-symmetric case and determine the phase boundary of an extended U(1)-symmetric critical phase.
A review of the loop algorithm , its generalizations, and its relation to some other Monte Carlo techniques is given. The loop algorithm is a quantum Monte Carlo procedure that employs non-local changes of worldline configurations, determined by local stochastic decisions. It is based on a formulation of quantum models of any dimension in an extended ensemble of worldlines and graphs, and is related to Swendsen-Wang algorithms. It can be represented directly on an operator level, both with a continuous imaginary time path integral and with the stochastic series expansion. It overcomes many of the difficulties of traditional worldline simulations. Autocorrelations are reduced by orders of magnitude. Grand-canonical ensembles, off-diagonal operators, and variance reduced estimators are accessible. In some cases, infinite systems can be simulated. For a restricted class of models, the fermion sign problem can be overcome. Transverse magnetic fields are handled efficiently, in contrast to strong diagonal fields. The method has been applied successfully to a variety of models for spin and charge degrees of freedom, including Heisenberg and XYZ spin models, hard-core bosons, Hubbard and t - J -models. Owing to the improved efficiency, precise calculations of asymptotic behaviour and of quantum critical exponents have been possible.
The effectiveness of the variational approach \`a la Feynman is proved in the spin-boson model, i.e., the simplest realization of the Caldeira-Leggett model able to reveal the quantum phase transition from delocalized to localized states and the quantum dissipation and decoherence effects induced by a heat bath. After exactly eliminating the bath degrees of freedom, we propose a trial, nonlocal in time, interaction between the spin and itself simulating the coupling of the two-level system with the bosonic bath. It stems from a Hamiltonian where the spin is linearly coupled to a finite number of harmonic oscillators whose frequencies and coupling strengths are variationally determined. We show that a very limited number of these fictitious modes is enough to get a remarkable agreement, up to very low temperatures, with the data obtained by using an approximation-free Monte Carlo approach, predicting (1) in the Ohmic regime, a Berezinski-Thouless-Kosterlitz quantum phase transition exhibiting the typical universal jump at the critical value; and (2) in the sub-Ohmic regime ($s\ensuremath{\le}0.5$), mean-field quantum phase transitions, with logarithmic corrections for
s=0.5.
In this work we build the foundations of a quantum Monte Carlo as a stochastic numerical method to solve lattice many-body quantum systems with nearest-neighbor interactions at most. As motivation, we briefly describe the bilinear-biquadratic Heisenberg model with an external field, for spin-1 particles, as an effective Hamiltonian of the Bose-Hubbard model with an external quadratic Zeeman field in the Mott insulator phase at unit filling. Then, we discuss how to implement the world line Monte Carlo with local updates to circumvent the difficulties that arise on these type of systems by mapping the quantum partition function into the one of an effective classical model, in one additional dimension, given by the imaginary time evolution of the system. Such a mapping is performed by means of the Suzuki-Trotter decomposition, which transforms the original partition function into a summation of weights given by the classical configurations. Later, we present a set of observables that can be measured through this method and show how to use a Metropolis update scheme to accomplish the measurements. At last, we present the maximization of the configuration weights for three parameter sets as the first and relevant step to perform future measurements.