Optimized parallel tempering simulations of proteins

We apply a recently developed adaptive algorithm that systematically improves the efficiency of parallel tempering or replica exchange methods in the numerical simulation of small proteins. Feedback iterations allow us to identify an optimal set of temperatures/replicas which are found to concentrate at the bottlenecks of the simulations. A measure of convergence for the equilibration of the parallel tempering algorithm is discussed. We test our algorithm by simulating the 36-residue villin headpiece sub-domain HP-36 wherewe find a lowest-energy configuration with a root-mean-square-deviation of less than 4 Angstroem to the experimentally determined structure.Comment: 22 pages, 7 figure

Quantum Monte Carlo Simulation of the Trellis Lattice Heisenberg Model for SrCu2_2O3_3 and CaV2_2O5_5

We study the spin-1/2 trellis lattice Heisenberg model, a coupled spin ladder system, both by perturbation around the dimer limit and by quantum Monte Carlo simulations. We discuss the influence of the inter-ladder coupling on the spin gap and the dispersion, and present results for the temperature dependence of the uniform susceptibility. The latter was found to be parameterized well by a mean-field type scaling ansatz. Finally we discuss fits of experimental measurements on SrCu$_2$O$_3$ and CaV$_2$O$_5$ to our results.Comment: 7 pages, 8 figure

Topological Phases: An Expedition off Lattice

Motivated by the goal to give the simplest possible microscopic foundation for a broad class of topological phases, we study quantum mechanical lattice models where the topology of the lattice is one of the dynamical variables. However, a fluctuating geometry can remove the separation between the system size and the range of local interactions, which is important for topological protection and ultimately the stability of a topological phase. In particular, it can open the door to a pathology, which has been studied in the context of quantum gravity and goes by the name of `baby universe', Here we discuss three distinct approaches to suppressing these pathological fluctuations. We complement this discussion by applying Cheeger's theory relating the geometry of manifolds to their vibrational modes to study the spectra of Hamiltonians. In particular, we present a detailed study of the statistical properties of loop gas and string net models on fluctuating lattices, both analytically and numerically.Comment: 38 pages, 22 figure

Spectral properties of the three-dimensional Hubbard model

We present momentum resolved single-particle spectra for the three-dimensional Hubbard model for the paramagnetic and antiferromagnetically ordered phase obtained within the dynamical cluster approximation. The effective cluster problem is solved by continuous-time Quantum Monte Carlo simulations. The absence of a time discretization error and the ability to perform Monte Carlo measurements directly in Matsubara frequencies enable us to analytically continue the self-energies by maximum entropy, which is essential to obtain momentum resolved spectral functions for the N'eel state. We investigate the dependence on temperature and interaction strength and the effect of magnetic frustration introduced by a next-nearest neighbor hopping. One particular question we address here is the influence of the frustrating interaction on the metal insulator transition of the three-dimensional Hubbard model.Comment: 16 pages, 14 figure

Self-consistent simulation of quantum wires defined by local oxidation of Ga[Al]As heterostructures

We calculate the electronic width of quantum wires as a function of their lithographic width in analogy to experiments performed on nanostructures defined by local oxidation of Ga[Al]As heterostructures. Two--dimensional simulations of two parallel oxide lines on top of a Ga[Al]As heterostructure defining a quantum wire are carried out in the framework of Density Functional Theory in the Local Density Approximation and are found to be in agreement with measurements. Quantitative assessment of the influence of various experimental uncertainties is given. The most influential parameter turns out to be the oxide line depth, followed by its exact shape and the effect of background doping (in decreasing order).Comment: 5 pages, 6 figures; revised figures, clarified tex

Interacting classical dimers on the square lattice

We study a model of close-packed dimers on the square lattice with a nearest neighbor interaction between parallel dimers. This model corresponds to the classical limit of quantum dimer models [D.S. Rokhsar and S.A. Kivelson, Phys. Rev. Lett.{\bf 61}, 2376 (1988)]. By means of Monte Carlo and Transfer Matrix calculations, we show that this system undergoes a Kosterlitz-Thouless transition separating a low temperature ordered phase where dimers are aligned in columns from a high temperature critical phase with continuously varying exponents. This is understood by constructing the corresponding Coulomb gas, whose coupling constant is computed numerically. We also discuss doped models and implications on the finite-temperature phase diagram of quantum dimer models.Comment: 4 pages, 4 figures; v2 : Added results on doped models; published versio

Quantum Monte Carlo Loop Algorithm for the t-J Model

We propose a generalization of the Quantum Monte Carlo loop algorithm to the t-J model by a mapping to three coupled six-vertex models. The autocorrelation times are reduced by orders of magnitude compared to the conventional local algorithms. The method is completely ergodic and can be formulated directly in continuous time. We introduce improved estimators for simulations with a local sign problem. Some first results of finite temperature simulations are presented for a t-J chain, a frustrated Heisenberg chain, and t-J ladder models.Comment: 22 pages, including 12 figures. RevTex v3.0, uses psf.te

Universal critical temperature for Kosterlitz-Thouless transitions in bilayer quantum magnets

Recent experiments show that double layer quantum Hall systems may have a ground state with canted antiferromagnetic order. In the experimentally accessible vicinity of a quantum critical point, the order vanishes at a temperature T_{KT} = \kappa H, where H is the magnetic field and \kappa is a universal number determined by the interactions and Berry phases of the thermal excitations. We present quantum Monte Carlo simulations on a model spin system which support the universality of \kappa and determine its numerical value. This allows experimental tests of an intrinsically quantum-mechanical universal quantity, which is not also a property of a higher dimensional classical critical point.Comment: 5 pages, 4 figure