Cluster Algorithms for Quantum Impurity Models and Mesoscopic Kondo Physics

Nanoscale physics and dynamical mean field theory have both generated increased interest in complex quantum impurity problems and so have focused attention on the need for flexible quantum impurity solvers. Here we demonstrate that the mapping of single quantum impurity problems onto spin-chains can be exploited to yield a powerful and extremely flexible impurity solver. We implement this cluster algorithm explicitly for the Anderson and Kondo Hamiltonians, and illustrate its use in the ``mesoscopic Kondo problem''. To study universal Kondo physics, a large ratio between the effective bandwidth $D_\mathrm{eff}$ and the temperature $T$ is required; our cluster algorithm treats the mesoscopic fluctuations exactly while being able to approach the large $D_\mathrm{eff}/T$ limit with ease. We emphasize that the flexibility of our method allows it to tackle a wide variety of quantum impurity problems; thus, it may also be relevant to the dynamical mean field theory of lattice problems.Comment: 4 pages, 3 figure

Superconductivity and antiferromagnetism in a hard-core boson spin-1 model in two dimensions

A model of hard-core bosons and spin-1 sites with single-ion anisotropy is proposed to approximately describe hole pairs moving in a background of singlets and triplets with the aim of exploring the relationship between superconductivity and antiferromagnetism. The properties of this model at zero temperature were investigated using quantum Monte Carlo techniques. The most important feature found is the suppression of superconductivity, as long range coherence of preformed pairs, due to the presence of both antiferromagnetism and $S^z=\pm 1$ excitations. Indications of charge ordered and other phases are also discussed.Comment: One figure, one reference, adde

Universal scaling at field-induced magnetic phase transitions

We study field-induced magnetic order in cubic lattices of dimers with antiferromagnetic Heisenberg interactions. The thermal critical exponents at the quantum phase transition from a spin liquid to a magnetically ordered phase are determined from Stochastic Series Expansion Quantum Monte Carlo simulations. These exponents are independent of the interdimer coupling ratios, and converge to the value obtained by considering the transition as a Bose-Einstein condensation of magnons, alpha_(BEC) = 1.5. The scaling results are of direct relevance to the spin-dimer systems TlCuCl_3 and KCuCl_3, and explain the broad range of exponents reported for field-induced ordering transitions.Comment: 4 pages, 4 eps-figure

Accessing the dynamics of large many-particle systems using Stochastic Series Expansion

The Stochastic Series Expansion method (SSE) is a Quantum Monte Carlo (QMC) technique working directly in the imaginary time continuum and thus avoiding "Trotter discretization" errors. Using a non-local "operator-loop update" it allows treating large quantum mechanical systems of many thousand sites. In this paper we first give a comprehensive review on SSE and present benchmark calculations of SSE's scaling behavior with system size and inverse temperature, and compare it to the loop algorithm, whose scaling is known to be one of the best of all QMC methods. Finally we introduce a new and efficient algorithm to measure Green's functions and thus dynamical properties within SSE.Comment: 11 RevTeX pages including 7 figures and 5 table

SO(5) Theory of Antiferromagnetism and Superconductivity

Antiferromagnetism and superconductivity are both fundamental and common states of matter. In many strongly correlated systems, including the high Tc cuprates, the heavy fermion compounds and the organic superconductors, they occur next to each other in the phase diagram and influence each other's physical properties. The SO(5) theory unifies these two basic states of matter by a symmetry principle and describes their rich phenomenology through a single low energy effective model. In this paper, we review the framework of the SO(5) theory, and its detailed comparison with numerical and experimental results.Comment: Review article. 81 page

Universal SSE algorithm for Heisenberg model and Bose Hubbard model with interaction

We propose universal SSE method for simulation of Heisenberg model with arbitrary spin and Bose Hubbard model with interaction. We report on the first calculations of soft-core bosons with interaction by the SSE method. Moreover we develop a simple procedure for increase efficiency of the algorithm. From calculation of integrated autocorrelation times we conclude that the method is efficient for both models and essentially eliminates the critical slowing down problem.Comment: 6 pages, 5 figure

Directed geometrical worm algorithm applied to the quantum rotor model

We discuss the implementation of a directed geometrical worm algorithm for the study of quantum link-current models. In this algorithm Monte Carlo updates are made through the biased reptation of a worm through the lattice. A directed algorithm is an algorithm where, during the construction of the worm, the probability for erasing the immediately preceding part of the worm, when adding a new part,is minimal. We introduce a simple numerical procedure for minimizing this probability. The procedure only depends on appropriately defined local probabilities and should be generally applicable. Furthermore we show how correlation functions, C(r,tau) can be straightforwardly obtained from the probability of a worm to reach a site (r,tau) away from its starting point independent of whether or not a directed version of the algorithm is used. Detailed analytical proofs of the validity of the Monte Carlo algorithms are presented for both the directed and un-directed geometrical worm algorithms. Results for auto-correlation times and Green functions are presented for the quantum rotor model.Comment: 11 pages, 9 figures, v2 : Additional results and data calculated at an incorrect chemical potential replaced. Conclusions unchange

Quantum Monte Carlo with Directed Loops

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 back-tracking processes in the loop construction) to more restricted loop algorithms that can be constructed only for a limited range of Hamiltonians (where back-tracking 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 2D 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_perp = 0.0659 +- 0.0002.Comment: v2: Revised and expanded discussion of detailed balance, error in algorithmic phase diagram corrected, to appear in Phys. Rev.