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.

     

Relating the X-band opacity of a tropical tree canopy to sapflow, rain interception and dew formation

During summer and autumn 2007, a 11 GHz microwave radiometer was deployed in an experimental tree plantation in Sardinilla, Panama. The opacity of the tree canopy was derived from incoming brightness temperatures received on the ground. A collocated eddy-covariance flux tower measured water vapor fluxes and meteorological variables above the canopy. In addition, xylem sapflow of trees was measured within the flux tower footprint. We observed considerable diurnal differences between measured canopy opacities and modeled theoretical opacities that were closely linked to xylem sapflow. It is speculated that dielectric changes in the leaves induced by the sapflow are causing the observed diurnal changes. In addition, canopy intercepted rain and dew formation also modulated the diurnal opacity cycle. With an enhanced canopy opacity model accounting for water deposited on the leaves, we quantified the influence of canopy stored water (i.e. intercepted water and dew) on the opacity. A time series of dew formation and rain interception was directly monitored during a period of two weeks. We found that during light rainfall up to 60% of the rain amount is intercepted by the canopy whereas during periods of intense rainfall only 4% were intercepted. On average, 0.17 mm of dew was formed during the night. Dew evaporation contributed 5% to the total water vapor flux measured above the canopy.     

An optical burst reordering model for time-based and random selection assembly strategies

Contention resolution schemes in optical burst switched networks (OBS) as well as contention avoidance schemes delay burst delivery and change the burst arrival sequence. The burst arrival sequence usually changes the packet arrival sequence and degrades the upper layer protocols performance, e.g., the throughput of the transmission control protocol (TCP).In this paper, we present and analyze a detailed burst reordering model for two widely applied burst assembly strategies: time-based and random selection. We apply the IETF reordering metrics and calculate explicitly three reordering metrics: the reordering ratio, the reordering extent metric and the TCP relevant metric. These metrics allow estimating the degree of reordering in a certain network scenario. They estimate the buffer space at the destination to resolve reordering and quantify the number of duplicate acknowledgements relevant for investigations on the transmission control protocol.We show that our model reflects the burst/packet reordering pattern of simulated OBS networks very well. Applying our model in a network emulation scenario, enables investigations on real protocol implementations in network emulation environments. It therefore serves as a substitute for extensive TCP over OBS network simulations with a focus on burst reordering.     

Efficient Sequence Alignment with Side-Constraints by Cluster Tree Elimination

Aligning DNA and protein sequences is a core technique in molecular biology. Often, it is desirable to include partial prior knowledge and conditions in an alignment. Going beyond prior work, we aim at the integration of such side constraints in free combination into alignment algorithms. The most common and successful technique for efficient alignment algorithms is dynamic programming (DP). However, a weakness of DP is that one cannot include additional constraints without specifically tailoring a new DP algorithm. Here, we discuss a declarative approach that is based on constraint techniques and show how it can be extended by formulating additional knowledge as constraints. We take special care to obtain the efficiency of DP for sequence alignment. This is achieved by careful modeling and applying proper solving strategies. Finally, we apply our method to the scanning for RNA motifs in large sequences. This case study demonstrates how the new approach can be used in real biological problems. A prototypic implementation of the method is available at .     

Vascular proteomics

The characterization of patients with acute coronary syndromes (ACS) at the molecular and cellular levels provides a novel vision for understanding the pathological and clinical expression of the disease. Recent advances in proteomic technologies permit the evaluation of systematic changes in protein expression in many biological systems and have been extensively applied to cardiovascular diseases (CVD). The cardiovascular system is in permanent intimate contact with blood, making blood-based biomarker discovery a particularly worthwhile approach. Thus, proteomics can potentially yield novel biomarkers reflecting CVD, establish earlier detection strategies, and monitor response to therapy. Here we review the different proteomic strategies used in the study of atherosclerosis and the novel proteins differentially expressed and secreted by atherosclerotic lesions which constitute novel potential biomarkers (HSP-27, Cathepsin D). Special attention is paid to MS-Imaging of atheroma plaque and the generation, for the first time, of 2-D images of lipids, showing the distribution of these molecules in the different areas of the atherosclerotic lesions. In addition new potential biomarkers have been identified in plasma (amyloid A1α, transtherytin), circulating cells (protein profile in monocytes from ACS patients) and individual cells constituents of atheroma plaques (endothelial, VSMC, macrophages) which provide novel insights into vascular pathophysiology.     

Active disks for large-scale data processing

As processor performance increases and memory cost decreases, system intelligence continues to move away from the CPU and into peripherals. Storage system designers use this trend toward excess computing power to perform more complex processing and optimizations inside storage devices. To date, such optimizations take place at relatively low levels of the storage protocol. Trends in storage density, mechanics, and electronics eliminate the hardware bottleneck and put pressure on interconnects and hosts to move data more efficiently. We propose using an active disk storage device that combines on-drive processing and memory with software downloadability to allow disks to execute application-level functions directly at the device. Moving portions of an application's processing to a storage device significantly reduces data traffic and leverages the parallelism already present in large systems, dramatically reducing the execution time for many basic data mining tasks     

Identification of metal ion solutions using acoustic plate mode devices and pattern recognition

The temperature dependence of acoustic plate mode (APM) devices used as probes for dilute electrolytes is described. Specifically, the probe responses that consist of the frequency change and device loss were studied for dilute aqueous solutions of alkali metal ions. It is shown that by integrating the temperature dependence of the APM probe responses with pattern recognition techniques, valuable information about the solutions can be obtained that include identification and quantification. A preliminary investigation of the feasibility of identifying binary mixtures of the alkali metal ion solutions using only the temperature responses showed good results.     

Evaluation of Crop Models for Simulating and Optimizing Deficit Irrigation Systems in Arid and Semi-arid Countries Under Climate Variability

The variability of fresh water availability in arid and semi-arid countries poses a serious challenge to farmers to cope with when depending on irrigation for crop growing. This has shifted the focus onto improving irrigation management and water productivity (WP) through controlled deficit irrigation (DI). DI can be conceived as a strategy to deal with these challenges but more knowledge on risks and chances of this strategy is urgently needed. The availability of simulation models that can reliably predict crop yield under the influence of soil, atmosphere, irrigation, and agricultural management practices is a prerequisite for deriving reliable and effective deficit irrigation strategies. In this context, this article discusses the performance of the crop models CropWat, PILOTE, Daisy, and APSIM when being part of a stochastic simulation-based approach to improve WP by focusing primarily on the impact of climate variability. The stochastic framework consists of: (i) a weather generator for simulating regional impacts of climate variability; (ii) a tailor-made evolutionary optimization algorithm for optimal irrigation scheduling with limited water supply; and (iii) the above mentioned models for simulating water transport and crop growth in a sound manner. The results present stochastic crop water production functions (SCWPFs) that can be used as basic tools for assessing the impact on the risk for the potential yield due to water stress and climate variability. Example simulations from India, Malawi, France and Oman are presented and the suitability of these crop models to be employed in a framework for optimizing WP is evaluated.     

Improving metastable impact electron spectroscopy and ultraviolet photoelectron spectroscopy signals by means of a modified time-of-flight separation

The separation of ultraviolet photoelectron spectroscopy (UPS) and metastable impact electron spectroscopy (MIES) is usually performed by a time-of-flight (ToF) separation using pre-set ToF for both types of signal. In this work, we present a new, improved ex situ signal separation method for the separation of MIES and UPS for every single measurement. Signal separation issues due to changes of system parameters can be overcome by changing the ToF separation and therefore allowing for the application of a wider range of measuring conditions. The method also enables to identify and achieve separation of the two signals without any time consuming calibration and the use of any special material for the calibration. Furthermore, changes made to the discharge source are described that enable to operate an existing MIES/UPS source over a broader range of conditions. This allows for tuning of the yield of UV photons and metastable rare gas atoms leading to an improved signal to noise ratio. First results of this improved setup are well in agreement with spectra reported in literature and show increased resolution and higher signal intensities for both MIE and UP spectra compared to the previous, non-optimized setup.     

A symbolic summation approach to Feynman integral calculus

Given a Feynman parameter integral, depending on a single discrete variable N$N$ and a real parameter ε$\epsilon$, we discuss a new algorithmic framework to compute the first coefficients of its Laurent series expansion in ε$\epsilon$. In a first step, the integrals are expressed by hypergeometric multi-sums by means of symbolic transformations. Given this sum format, we develop new summation tools to extract the first coefficients of its series expansion whenever they are expressible in terms of indefinite nested product–sum expressions. In particular, we enhance the known multi-sum algorithms to derive recurrences for sums with complicated boundary conditions, and we present new algorithms to find formal Laurent series solutions of a given recurrence relation.