A Maximum Entropy Method of Obtaining Thermodynamic Properties from Quantum Monte Carlo Simulations

We describe a novel method to obtain thermodynamic properties of quantum systems using Baysian Inference -- Maximum Entropy techniques. The method is applicable to energy values sampled at a discrete set of temperatures from Quantum Monte Carlo Simulations. The internal energy and the specific heat of the system are easily obtained as are errorbars on these quantities. The entropy and the free energy are also obtainable. No assumptions as to the specific functional form of the energy are made. The use of a priori information, such as a sum rule on the entropy, is built into the method. As a non-trivial example of the method, we obtain the specific heat of the three-dimensional Periodic Anderson Model.Comment: 8 pages, 3 figure

A novel FLEX supplemented QMC approach to the Hubbard model

This paper introduces a novel ansatz-based technique for solution of the Hubbard model over two length scales. Short range correlations are treated exactly using a dynamical cluster approximation QMC simulation, while longer-length-scale physics requiring larger cluster sizes is incorporated through the introduction of the fluctuation exchange (FLEX) approximation. The properties of the resulting hybrid scheme are examined, and the description of local moment formation is compared to exact results in 1D. The effects of electron-electron coupling and electron doping on the shape of the Fermi-surface are demonstrated in 2D. Causality is examined in both 1D and 2D. We find that the scheme is successful if QMC clusters of $N_C\ge 4$ are used (with sufficiently high temperatures in 1D), however very small QMC clusters of $N_C=1$ lead to acausal results

Gap States in Dilute Magnetic Alloy Superconductors

We study states in the superconducting gap induced by magnetic impurities using self-consistent quantum Monte Carlo with maximum entropy and formally exact analytic continuation methods. The magnetic impurity susceptibility has different characteristics for T_{0} \alt T_{c0} and T_{0} \agt T_{c0} ($T_{0}$: Kondo temperature, $T_{c0}$: superconducting transition temperature) due to the crossover between a doublet and a singlet ground state. We systematically study the location and the weight of the gap states and the gap parameter as a function of $T_{0}/T_{c0}$ and the concentration of the impurities.Comment: 4 pages in ReVTeX including 4 encapsulated Postscript figure

Diagrammatic perturbation theory and the pseudogap

We study a model of quasiparticles on a two-dimensional square lattice coupled to Gaussian distributed dynamical fields. The model describes quasiparticles coupled to spin or charge fluctuations and is solved by a Monte Carlo sampling of the molecular field distributions. The non-perturbative solution is compared to various approximations based on diagrammatic perturbation theory. When the molecular field correlations are sufficiently weak, the diagrammatic calculations capture the qualitative aspects of the quasiparticle spectrum. For a range of model parameters near the magnetic boundary, we find that the quasiparticle spectrum is qualitatively different from that of a Fermi liquid in that it shows a double peak structure, and that the diagrammatic approximations we consider fail to reproduce, even qualitatively, the results of the Monte Carlo calculations. This suggests that the pseudogap induced by a coupling to antiferromagnetic fluctuations and the spin-splitting of the quasiparticle peak induced by a coupling to ferromagnetic spin-fluctuations lie beyond diagrammatic perturbation theory

Efficient calculation of the antiferromagnetic phase diagram of the 3D Hubbard model

The Dynamical Cluster Approximation with Betts clusters is used to calculate the antiferromagnetic phase diagram of the 3D Hubbard model at half filling. Betts clusters are a set of periodic clusters which best reflect the properties of the lattice in the thermodynamic limit and provide an optimal finite-size scaling as a function of cluster size. Using a systematic finite-size scaling as a function of cluster space-time dimensions, we calculate the antiferromagnetic phase diagram. Our results are qualitatively consistent with the results of Staudt et al. [Eur. Phys. J. B 17 411 (2000)], but require the use of much smaller clusters: 48 compared to 1000