Continuous-time quantum Monte Carlo impurity solvers

Continuous-time quantum Monte Carlo impurity solvers are algorithms that sample the partition function of an impurity model using diagrammatic Monte Carlo techniques. The present paper describes codes that implement the interaction expansion algorithm originally developed by Rubtsov, Savkin, and Lichtenstein, as well as the hybridization expansion method developed by Werner, Millis, Troyer, et al. These impurity solvers are part of the ALPS-DMFT application package and are accompanied by an implementation of dynamical mean-field self-consistency equations for (single orbital single site) dynamical mean-field problems with arbitrary densities of states.

Program summary

Program title: dmftCatalogue identifier: AEIL_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIL_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: ALPS LIBRARY LICENSE version 1.1No. of lines in distributed program, including test data, etc.: 899 806No. of bytes in distributed program, including test data, etc.: 32 153 916Distribution format: tar.gzProgramming language: C++Operating system: The ALPS libraries have been tested on the following platforms and compilers:

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  Linux with GNU Compiler Collection (g++ version 3.1 and higher), and Intel C++ Compiler (icc version 7.0 and higher)

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  MacOS X with GNU Compiler (g++ Apple-version 3.1, 3.3 and 4.0)

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  IBM AIX with Visual Age C++ (xlC version 6.0) and GNU (g++ version 3.1 and higher) compilers

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  Compaq Tru64 UNIX with Compq C++ Compiler (cxx)

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  SGI IRIX with MIPSpro C++ Compiler (CC)

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  HP-UX with HP C++ Compiler (aCC)

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  Windows with Cygwin or coLinux platforms and GNU Compiler Collection (g++ version 3.1 and higher)

RAM: 10 MB–1 GBClassification: 7.3External routines: ALPS [1], BLAS/LAPACK, HDF5Nature of problem: (See [2].) Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly important role in the theory of “correlated electron” materials as auxiliary problems whose solution gives the “dynamical mean field” approximation to the self-energy and local correlation functions.Solution method: Quantum impurity models require a method of solution which provides access to both high and low energy scales and is effective for wide classes of physically realistic models. The continuous-time quantum Monte Carlo algorithms for which we present implementations here meet this challenge. Continuous-time quantum impurity methods are based on partition function expansions of quantum impurity models that are stochastically sampled to all orders using diagrammatic quantum Monte Carlo techniques. For a review of quantum impurity models and their applications and of continuous-time quantum Monte Carlo methods for impurity models we refer the reader to [2].Additional comments: Use of dmft requires citation of this paper. Use of any ALPS program requires citation of the ALPS [1] paper.Running time: 60 s–8 h per iteration.References:

• [1] 

  A. Albuquerque, F. Alet, P. Corboz, et al., J. Magn. Magn. Mater. 310 (2007) 1187.

• [2] 

  http://arxiv.org/abs/1012.4474, Rev. Mod. Phys., in press.

     

Multi-class supervised classification of electrical borehole wall images using texture features

Electrical borehole wall images represent micro-resistivity measurements at the borehole wall. The lithology reconstruction is often based on visual interpretation done by geologists. This analysis is very time-consuming and subjective. Different geologists may interpret the data differently. In this work, linear discriminant analysis (LDA) in combination with texture features is used for an automated lithology reconstruction of ODP (Ocean Drilling Program) borehole 1203A drilled during Leg 197. Six rock groups are identified by their textural properties in resistivity data obtained by a Formation MircoScanner (FMS). Although discriminant analysis can be used for multi-class classification, non-optimal decision criteria for certain groups could emerge. For this reason, we use a combination of 2-class (binary) classifiers to increase the overall classification accuracy. The generalization ability of the combined classifiers is evaluated and optimized on a testing dataset where a classification rate of more than 80% for each of the six rock groups is achieved. The combined, trained classifiers are then applied on the whole dataset obtaining a statistical reconstruction of the logged formation. Compared to a single multi-class classifier the combined binary classifiers show better classification results for certain rock groups and more stable results in larger intervals of equal rock type.     

Analytical derivation of traffic patterns in cache-coherent shared-memory systems

This paper presents an analytical method to derive the worst-case traffic pattern caused by a task graph mapped to a cache-coherent shared-memory system. Our analysis allows designers to rapidly evaluate the impact of different mappings of tasks to IP cores on the traffic pattern. The accuracy varies with the application’s data sharing pattern, and is around 65% in the average case and 1% in the best case when considering the traffic pattern as a whole. For individual connections, our method produces tight worst-case bandwidths.     

Robust interactive cutting based on an adaptive octree simulation mesh

We present an adaptive octree based approach for interactive cutting of deformable objects. Our technique relies on efficient refine- and node split-operations. These are sufficient to robustly represent cuts in the mechanical simulation mesh. A high-resolution surface embedded into the octree is employed to represent a cut visually. Model modification is performed in the rest state of the object, which is accomplished by back-transformation of the blade geometry. This results in an improved robustness of our approach. Further, an efficient update of the correspondences between simulation elements and surface vertices is proposed. The robustness and efficiency of our approach is underlined in test examples as well as by integrating it into a prototype surgical simulator.     

An experiment on the role of graphical elements in architecture visualization

The evolution and maintenance of large-scale software systems requires first an understanding of its architecture before delving into lower-level details. Tools facilitating the architecture comprehension tasks by visualization provide different sets of configurable, graphical elements to present information to their users. We conducted a controlled experiment that exemplifies the critical role of such graphical elements when aiming at understanding the architecture. In our setting, a different configuration of graphical elements had significant influence on program comprehension tasks. In particular, a 63% gain in effectiveness in architectural analysis tasks was achieved simply by changing the configuration of the graphical elements of the same tool. Based on the results, we claim that significant effort should be spent on the configuration of architecture visualization tools and that configurability should be a requirement for such tools.

Physical workload of flight attendants when pushing and pulling trolleys aboard aircraft

The musculoskeletal loads from moving trolleys aboard aircraft were assessed by observation of trolley handling on planes and by physical workload analyses of pushing and pulling of trolleys in a laboratory set up. Trolley handling by a total of 15 female flight attendants was observed on 10 short- and medium-distance flights in different types of aircraft. About 25 selected flight attendants (22 females; 3 males) of five German airlines took part in the laboratory study, which comprised three-dimensional (3D) measurements of posture and hand forces during pushing and pulling of trolleys in a variety of configurations. From the on-flight observations performed, between 150 and 250 trolley movements can be projected for a work shift. The greatest physical workload is to be expected at the beginning of service: The trolleys are fully laden then, and the cabin floor can still be inclined up to 8°, as the aircraft is still climbing, particularly on short-distance flights. The laboratory investigation revealed that the musculoskeletal workload from pushing and pulling depends essentially on the trolley load and on the gradient of the cabin floor. In addition, the degree of stressing depends significantly on the trolley type, mode of handling and personal dexterity. The up/down force component perpendicular to the direction of motion often achieved considerable amplitudes-in some cases equal to or exceeding the force in the direction of movement. The posture analysis demonstrated that pulling forced the flight attendants to adopt ergonomically unfavourable postures such as pronounced flexion of the back, particularly among female subjects. The highest values for flexion of the back occurred while pulling the half-size trolley. The results demonstrate that female flight attendants are likely to overload themselves if they frequently have to move heavily laden trolleys unaided on an inclined cabin floor.

Relevance to industry

On short distance flights, flight attendants have been complaining increasingly of high physical workload from manoeuvring trolleys. On the basis of the presented data airline companies may improve the trolley handling skills of their flight attendances by practical trainings and may ergonomically optimize the general service procedures aboard aircrafts.     

QuadCover - Surface Parameterization using Branched Coverings

We introduce an algorithm for the automatic computation of global parameterizations on arbitrary simplicial 2-manifolds, whose parameter lines are guided by a given frame field, for example, by principal curvature frames. The parameter lines are globally continuous and allow a remeshing of the surface into quadrilaterals. The algorithm converts a given frame field into a single vector field on a branched covering of the 2-manifold and generates an integrable vector field by a Hodge decomposition on the covering space. Except for an optional smoothing and alignment of the initial frame field, the algorithm is fully automatic and generates high quality quadrilateral meshes.     

Metacomputing across intercontinental networks

An intercontinental network of supercomputers spanning more than 10 000 miles and running challenging scientific applications was realized at the Supercomputing ’99 (SC99) conference in Portland, OR using PACX-MPI and ATM PVCs. In this paper, we describe how we constructed the heterogeneous cluster of supercomputers, the problems we confronted in terms of multi-architecture and the way several applications handled the specific requirements of a metacomputer.