Stefan Wessel

The ALPS project release 2.0: open source software for strongly correlated systems

We present release 2.0 of the ALPS (Algorithms and Libraries for Physics Simulations) project, an open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models such as quantum magnets, lattice bosons, and strongly correlated fermion systems. The code development is centered on common XML and HDF5 data formats, libraries to simplify and speed up code development, common evaluation and plotting tools, and simulation programs. The programs enable non-experts to start carrying out serial or parallel numerical simulations by providing basic implementations of the important algorithms for quantum lattice models: classical and quantum Monte Carlo (QMC) using non-local updates, extended ensemble simulations, exact and full diagonalization (ED), the density matrix renormalization group (DMRG) both in a static version and a dynamic time-evolving block decimation (TEBD) code, and quantum Monte Carlo solvers for dynamical mean field theory (DMFT). The ALPS libraries provide a powerful framework for programmers to develop their own applications, which, for instance, greatly simplify the steps of porting a serial code onto a parallel, distributed memory machine. Major changes in release 2.0 include the use of HDF5 for binary data, evaluation tools in Python, support for the Windows operating system, the use of CMake as build system and binary installation packages for Mac OS X and Windows, and integration with the VisTrails workflow provenance tool. The software is available from our web server at http://alps.comp-phys.org/.

Quantum spin liquid emerging in two-dimensional correlated Dirac fermions

At sufficiently low temperatures, condensed-matter systems tend to develop order. A notable exception to this behaviour is the case of quantum spin liquids, in which quantum fluctuations prevent a transition to an ordered state down to the lowest temperatures. There have now been tentative observations of such states in some two-dimensional organic compounds, yet quantum spin liquids remain elusive in microscopic two-dimensional models that are relevant to experiments. Here we show, by means of large-scale quantum Monte Carlo simulations of correlated fermions on a honeycomb lattice (a structure realized in, for example, graphene), that a quantum spin liquid emerges between the state described by massless Dirac fermions and an antiferromagnetically ordered Mott insulator. This unexpected quantum-disordered state is found to be a short-range resonating valence-bond liquid, akin to the one proposed for high-temperature superconductors: the possibility of unconventional superconductivity through doping therefore arises in our system. We foresee the experimental realization of this model system using ultra-cold atoms, or group IV elements arranged in honeycomb lattices.

Strongly Correlated Fermions after a Quantum Quench

Using the adaptive time-dependent density-matrix renormalization group method, we study the time evolution of strongly correlated spinless fermions on a one-dimensional lattice after a sudden change of the interaction strength. For certain parameter values, two different initial states (e.g., metallic and insulating) lead to observables which become indistinguishable after relaxation. We find that the resulting quasistationary state is nonthermal. This result holds for both integrable and nonintegrable variants of the system.

Supersolid Hard-Core Bosons on the Triangular Lattice

We determine the phase diagram of hard-core bosons on a triangular lattice with nearest-neighbor repulsion, paying special attention to the stability of the supersolid phase. Similar to the same model on a square lattice we find that for densities rho<1/3 or rho>2/3 a supersolid phase is unstable and the transition between a commensurate solid and the superfluid is of first order. At intermediate fillings 1/3<rho<2/3 we find an extended supersolid phase even at half filling rho=1/2. The emergence of the supersolid on the triangular lattice reflects a novel and interesting way for a quantum system to avoid classical frustration, similar to an order-by-disorder mechanism. It also offers an exciting possibility of realizing such phenomena in ultracold atoms on optical lattices.

Performance Limitations of Flat-Histogram Methods

We determine the optimal scaling of local-update flat-histogram methods with system size by using a perfect flat-histogram scheme based upon the exact density of states of 2D Ising models. The typical tunneling time needed to sample the entire bandwidth does not scale with the number of spins N as the minimal N2 of an unbiased random walk in energy space. While the scaling is power law for the ferromagnetic and fully frustrated Ising model, for the +/-J nearest-neighbor spin glass the distribution of tunneling times is governed by a fat-tailed Fréchet extremal value distribution that obeys exponential scaling. Furthermore, the shape parameters of these distributions indicate that statistical sample means become ill defined already for moderate system sizes within these complex energy landscapes.

Quantum Monte Carlo simulations of confined bosonic atoms in optical lattices

We study static properties of ultra-cold bosonic atoms in two-dimensional optical lattices by quantum Monte Carlo simulations of the bosonic Hubbard model in parabolic confinement potentials. Our focus is on local probes identifying Mott-insulating and superfluid regions, which can coexist in the inhomogenous environment of the trap. By proposing an effective ladder model for the boundary region between the two phases we can show clear evidence for the absence of true quantum critical behavior and explain the absence of critical slowing down at the quantum phase transition in a harmonic trap.

Dynamical signatures of edge-state magnetism on graphene nanoribbons.

We investigate the edge-state magnetism of graphene nanoribbons using projective quantum Monte Carlo simulations and a self-consistent mean-field approximation of the Hubbard model. The static magnetic correlations are found to be short ranged. Nevertheless, the correlation length increases with the width of the ribbon such that already for ribbons of moderate widths we observe a strong trend towards mean-field-type ferromagnetic correlations at a zigzag edge. These correlations are accompanied by a dominant low-energy peak in the local spectral function and we propose that this can be used to detect edge-state magnetism by scanning tunneling microscopy. The dynamic spin structure factor at the edge of a ribbon exhibits an approximately linearly dispersing collective magnonlike mode at low energies that decays into Stoner modes beyond the energy scale where it merges into the particle-hole continuum.

The ALPS Project: Open Source Software for Strongly Correlated Systems

We present the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models such as quantum magnets, lattice bosons, and strongly correlated fermion systems. Development is centered on common XML and binary data formats, on libraries to simplify and speed up code development, and on full-featured simulation programs. The programs enable non-experts to start carrying out numerical simulations by providing basic implementations of the important algorithms for quantum lattice models: classical and quantum Monte Carlo (QMC) using non-local updates, extended ensemble simulations, exact and full diagonalization (ED), as well as the density matrix renormalization group (DMRG). The software is available from our web server at http://alps.comp-phys.org/.

Flat histogram methods for quantum systems: algorithms to overcome tunneling problems and calculate the free energy.

We present a generalization of the classical Wang-Landau algorithm [Phys. Rev. Lett. 86, 2050 (2001)]] to quantum systems. The algorithm proceeds by stochastically evaluating the coefficients of a high temperature series expansion or a finite temperature perturbation expansion to arbitrary order. Similar to their classical counterpart, the algorithms are efficient at thermal and quantum phase transitions, greatly reducing the tunneling problem at first order phase transitions, and allow the direct calculation of the free energy and entropy.

Generalized directed loop method for quantum Monte Carlo simulations.

Efficient quantum Monte Carlo update schemes called directed loops have recently been proposed, which improve the efficiency of simulations of quantum lattice models. We propose to generalize the detailed balance equations at the local level during the loop construction by accounting for the matrix elements of the operators associated with open world-line segments. Using linear programming techniques to solve the generalized equations, we look for optimal construction schemes for directed loops. This also allows for an extension of the directed loop scheme to general lattice models, such as high-spin or bosonic models. The resulting algorithms are bounce free in larger regions of parameter space than the original directed loop algorithm. The generalized directed loop method is applied to the magnetization process of spin chains in order to compare its efficiency to that of previous directed loop schemes. In contrast to general expectations, we find that minimizing bounces alone does not always lead to more efficient algorithms in terms of autocorrelations of physical observables, because of the nonuniqueness of the bounce-free solutions. We therefore propose different general strategies to further minimize autocorrelations, which can be used as supplementary requirements in any directed loop scheme. We show by calculating autocorrelation times for different observables that such strategies indeed lead to improved efficiency; however, we find that the optimal strategy depends not only on the model parameters but also on the observable of interest.