Jan Gukelberger

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/.

Updated core libraries of the ALPS project

Abstract The open source ALPS (Algorithms and Libraries for Physics Simulations) project provides a collection of physics libraries and applications, with a focus on simulations of lattice models and strongly correlated systems. The libraries provide a convenient set of well-documented and reusable components for developing condensed matter physics simulation code, and the applications strive to make commonly used and proven computational algorithms available to a non-expert community. In this paper we present an updated and refactored version of the core ALPS libraries geared at the computational physics software development community, rewritten with focus on documentation, ease of installation, and software maintainability. Program summary Program Title: ALPS Core libraries Program Files doi: http://dx.doi.org/10.17632/fckj5d7wtr.1 Programming language: C++ Licensing provisions: GNU GPLv3 Nature of problem: Need for modern, lightweight, tested and documented libraries covering the basic requirements of rapid development of efficient physics simulation codes, especially for modeling strongly correlated electron systems. Solution method: We present a C++ open source computational library that provides a convenient set of components for developing parallel physics simulation code. The library features a short development cycle and up-to-date user documentation. External routines/libraries: CMake , MPI , Boost , HDF5 .

Fulde-Ferrell-Larkin-Ovchinnikov pairing as leading instability on the square lattice

We study attractively interacting spin-1/2 fermions on the square lattice subject to a spin population imbalance. Using unbiased diagrammatic Monte Carlo simulations we find an extended region in the parameter space where the Fermi liquid is unstable towards formation of Cooper pairs with nonzero center-of-mass momentum, known as the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state. In contrast to earlier mean-field and quasi-classical studies we provide quantitative and well-controlled predictions on the existence and location of the relevant Fermi-liquid instabilities. The highest temperature where the FFLO instability can be observed is about half of the superfluid transition temperature in the unpolarized system.

On the dangers of partial diagrammatic summations: Benchmarks for the two-dimensional Hubbard model in the weak-coupling regime

We study the two-dimensional Hubbard model in the weak-coupling regime and compare the self-energy obtained from various approximate diagrammatic schemes to the result of diagrammatic Monte Carlo simulations, which sum up all weak-coupling diagrams up to a given order. While dynamical mean-field theory provides a good approximation for the local part of the self-energy, including its frequency dependence, the partial summation of bubble and/or ladder diagrams typically yields worse results than second order perturbation theory. Even widely used self-consistent schemes such as GW or the fluctuation-exchange approximation (FLEX) are found to be unreliable. Combining the dynamical mean-field self-energy with the nonlocal component of GW in GW+DMFT yields improved results for the local self-energy and nonlocal self-energies of the correct order of magnitude, but here, too, a more reliable scheme is obtained by restricting the nonlocal contribution to the second order diagram. FLEX+DMFT is found to give accurate results in the low-density regime, but even worse results than FLEX near half-filling.

Coulomb gas transitions in three-dimensional classical dimer models

Close-packed, classical dimer models on three-dimensional, bipartite lattices harbor a Coulomb phase with power-law correlations at infinite temperature. Here, we discuss the nature of the thermal phase transition out of this Coulomb phase for a variety of dimer models which energetically favor crystalline dimer states with columnar ordering. For a family of these models we find a direct thermal transition from the Coulomb phase to the dimer crystal. While some systems exhibit (strong) first-order transitions in correspondence with the Landau-Ginzburg-Wilson paradigm, we also find clear numerical evidence for continuous transitions. A second family of models undergoes two consecutive thermal transitions with an intermediate paramagnetic phase separating the Coulomb phase from the dimer crystal. We can describe all of these phase transitions in one unifying framework of candidate field theories with two complex Ginzburg-Landau fields coupled to a U(1) gauge field. We derive the symmetry-mandated Ginzburg-Landau actions in these field variables for the various dimer models and discuss implications for their respective phase transitions.

p-Wave superfluidity by spin-nematic Fermi surface deformation.

We study attractively interacting fermions on a square lattice with dispersion relations exhibiting strong spin-dependent anisotropy. The resulting Fermi surface mismatch suppresses the s-wave BCS-type instability, clearing the way for unconventional types of order. Unbiased sampling of the Feynman diagrammatic series using diagrammatic Monte Carlo methods reveals a rich phase diagram in the regime of intermediate coupling strength. Instead of a proposed Cooper-pair Bose metal phase [A. E. Feiguin and M. P. A. Fisher, Phys. Rev. Lett. 103, 025303 (2009)], we find an incommensurate density wave at strong anisotropy and two different p-wave superfluid states with unconventional symmetry at intermediate anisotropy.

Diagrammatic Monte Carlo approach for diagrammatic extensions of dynamical mean-field theory: Convergence analysis of the dual fermion technique

The dual-fermion approach provides a formally exact prescription for calculating properties of a correlated electron system in terms of a diagrammatic expansion around dynamical mean-field theory (DMFT). It can address the full range of interactions, the lowest order theory is asymptotically exact in both the weak- and strong-coupling limits, and the technique naturally incorporates long-range correlations beyond the reach of current cluster extensions to DMFT. Most practical implementations, however, neglect higher-order interaction vertices beyond two-particle scattering in the dual effective action and further truncate the diagrammatic expansion in the two-particle scattering vertex to a leading-order or ladder-type approximation. In this work we compute the dual-fermion expansion for the Hubbard model including all diagram topologies with two-particle interactions to high orders by means of a stochastic diagrammatic Monte Carlo algorithm. We use benchmarking against numerically exact Diagrammatic Determinant Monte Carlo simulations to systematically assess convergence of the dual-fermion series and the validity of these approximations. When non-local correlations are not too strong, we find the dual-fermion series converges very quickly to the exact solution and contributions from higher-order vertices are small. Upon lowering the temperature, however, we generically observe slower series convergence, convergence to incorrect solutions, and ultimately divergence. The self-consistent ladder approximation yields reasonable and often even highly accurate results.

Ising antiferromagnet in the two-dimensional Hubbard model with mismatched Fermi surfaces

We study the phase diagram of the two-dimensional repulsive Hubbard model with spin-dependent anisotropic hopping at half filling. The system develops Ising antiferromagnetic long-range order already at infinitesimal repulsive interaction strength in the ground state. Outside the perturbative regime, unbiased predictions for the critical temperatures of the Ising antiferromagnet are made for representative interaction values by a variety of state-of-the-art quantum Monte Carlo methods, including the diagrammatic Monte Carlo, continuous-time determinantal Monte Carlo, and path-integral Monte Carlo methods. Our findings are relevant to ultracold atom experiments in the p orbital or with spin-dependent optical lattices.