Optimization and Parallelization of a force field for silicon using OpenMP

The force field by Lenosky and coworkers is the latest force field for silicon which is one of the most studied materials. It has turned out to be highly accurate in a large range of test cases. The optimization and parallelization of this force field using OpenMp and Fortan90 is described here. The optimized program allows us to handle a very large number of silicon atoms in large scale simulations. Since all the parallelization is hidden in a single subroutine that returns the total energies and forces, this subroutine can be called from within a serial program in an user friendly way.Comment: The program can be obtained upon request from the author ([email protected]

PALEOGEOGRAPHIC RECONSTRUCTUION OF THE ST. LAWRENCE PROMONTORY, WESTERN NEWFOUNDLAND

Neoproterozoic-Early Cambrian continental rifting related to the breakup of the supercontinent Rodinia framed the continental margin of eastern Laurentia and the departing cratons around the opening Iapetus Ocean. The result of continental extension was the production of a zig-zag set of promontories and embayments on the eastern Laurentian margin defined by northeast-trending rift segments offset by northwesttrending transform faults. The St. Lawrence promontory defines the Laurentian margin in western Newfoundland. There, Neoproterozoic-Carboniferous clastic, volcanic, and carbonate successions record protracted continental rifting and passive-margin thermal subsidence followed by destruction of the margin during the early, middle, and late Paleozoic Appalachian orogenic cycles. Palinspastic restoration of deformed Paleozoic strata by a set of balanced cross sections resolves the structure, stratigraphy, and timing of Paleozoic tectonic events on the St. Lawrence promontory. Synrift and post-rift subsidence profiles, as well as abrupt along-strike variations in the age, thickness, facies, and the palinspastically restored extent of synrift and post-rift stratigraphy, indicate the St. Lawrence promontory was founded upon a low-angle detachment rift system. Upperplate margins, lower-plate margins, and transform faults that bound zones of oppositely dipping low-angle detachments are recognized along specific segments of the promontory. A detailed U-Pb and Lu-Hf isotopic detrital zircon study elucidates the identity of specific cratons conjugate to the St. Lawrence promontory in the pre-rift configuration of Rodinia. Approximately 510 zircons from 9 samples collected from basement and overlying Early Cambrian synrift rocks in Newfoundland were analyzed by LA-ICP-MS for U-Pb ages and Hf isotopic ratios. Synrift samples yielded ages ranging from 3605 Ma to 544 Ma with maximum age frequencies of 1000-1200 Ma (Grenville), 1350-1450 Ma (Pinware), and 2650-2800 Ma (Superior), while two basement samples yielded U-Pb ages of 1044 Ma and 1495 Ma. 177Hf/176Hf isotopic ratios of ca.1000 Ma, 1200 Ma, and 1400- 1600 Ma zircons from Newfoundland basement and synrift rocks are a close match to reported 177Hf/176Hf ratios for Baltican zircons of the same vintage, suggesting that Baltica was conjugate to the St. Lawrence promontory

Transport on complex networks: Flow, jamming and optimization

Many transport processes on networks depend crucially on the underlying network geometry, although the exact relationship between the structure of the network and the properties of transport processes remain elusive. In this paper we address this question by using numerical models in which both structure and dynamics are controlled systematically. We consider the traffic of information packets that include driving, searching and queuing. We present the results of extensive simulations on two classes of networks; a correlated cyclic scale-free network and an uncorrelated homogeneous weakly clustered network. By measuring different dynamical variables in the free flow regime we show how the global statistical properties of the transport are related to the temporal fluctuations at individual nodes (the traffic noise) and the links (the traffic flow). We then demonstrate that these two network classes appear as representative topologies for optimal traffic flow in the regimes of low density and high density traffic, respectively. We also determine statistical indicators of the pre-jamming regime on different network geometries and discuss the role of queuing and dynamical betweenness for the traffic congestion. The transition to the jammed traffic regime at a critical posting rate on different network topologies is studied as a phase transition with an appropriate order parameter. We also address several open theoretical problems related to the network dynamics

Breeding better malting barleys

Development of new barley cultivars in Western Australia has substantially improved the grain yield and quality of the State\u27s barley crop. This has increased returns to barley growers and enhanced Western Australia\u27s reputation in export markets as a major supplier of barley for malting and feed. The State exports more than 200, 000 t of malting barley, 60, 000 t of barley malt and 150, 000 t of feed barley each year. The major challenge for the future is to develop new, high yielding cultivars with improved malting quality. In this article, the authors discuss the achievements of the past; and strategies for achieving the current goals

Crystal Nucleation of Colloidal Suspensions under Shear

We use Brownian Dynamics simulations in combination with the umbrella sampling technique to study the effect of shear flow on homogeneous crystal nucleation. We find that a homogeneous shear rate leads to a significant suppression of the crystal nucleation rate and to an increase of the size of the critical nucleus. A simple, phenomenological extension of classical nucleation theory accounts for these observations. The orientation of the crystal nucleus is tilted with respect to the shear direction.Comment: 4 pages, 3 figures, Submitted to Phys. Rev. Let

Electronic structure and thermoelectric properties of CuRh(1-x)MgxO2

Electronic structure calculations using the augmented spherical wave method have been performed for CuRhO2. For this semiconductor crystallizing in the delafossite structure, it is found that the valence band maximum is mainly due to the 4d t2g orbitals of Rh^{3+}. The structural characterizations of CuRh(1-x)MgxO2 show a broad range of Mg^{2+} substitution for Rh^{3+} in this series, up to about 12%. Measurements of the resistivity and thermopower of the doped systems show a Fermi liquid-like behavior for temperatures up to about 1000K, resulting in a large weakly temperature dependent power factor. The thermopower is discussed both within the Boltzmann equation approach as based on the electronic structure calculations and the temperature independent correlation functions ratio approximation as based on the Kubo formalism.Comment: 9 pages, 12 figures, more information at http://www.physik.uni-augsburg.de/~eyert

Advances in quantum machine learning

Here we discuss advances in the field of quantum machine learning. The following document offers a hybrid discussion; both reviewing the field as it is currently, and suggesting directions for further research. We include both algorithms and experimental implementations in the discussion. The field's outlook is generally positive, showing significant promise. However, we believe there are appreciable hurdles to overcome before one can claim that it is a primary application of quantum computation.Comment: 38 pages, 17 Figure

The Impact of Weld Metal Creep Strength on the Overall Creep Strength of 9% Cr Steel Weldments

In this work, three joints of a X11CrMoWVNb9-1-1 (P911) pipe were welded with three filler metals by conventional arc welding. The filler metals varied in creep strength level, so that one overmatched, one undermatched, and one matched the creep strength of the P911 grade pipe base material. The long-term objective of this work was to study the influence of weld metal creep strength on the overall creep behavior of the welded joints and their failure mechanism. Uniaxial creep tests at 600°C and stresses ranging from 70 MPa to 150 MPa were performed on the cross-weld samples of all three welds. A total creep testing time of more than 470,000 h was accumulated. The longest running sample achieved a time-to-rupture of more than 45,000 h. Creep testing revealed that the use of undermatching weld metal led to a premature fracture in the weld metal at higher stress levels. Compared with undermatching weld metal, the use of matching and overmatching filler materials increased the time-to-rupture at high stress levels by 75% and 33% at lowest stress levels. At typical component stresses below 100 MPa, all samples failed in the grain-refined heat-affected zone by characteristic type IV failure. For investigations of the failure modes, cross sections of fractured samples were investigated by optical light microscopy, scanning electron microscopy, and electron backscatter diffraction. The mechanism of weld metal creep failures and type IV creep failures is discussed in detail

Designing Experimental Studies

In the last years, experiments became more and more widely applied - be it in academic research or A/B testing in companies. Due to their high internal validity, experiments are an important part of the methods ecosystem and researchers will benefit from integrating them into their methodological tool kit. This paper aims to summarize the most important content of the ICIS 2019 Professional Development Workshop. The workshop targets researchers with no or very basic training in experimental methods. It introduces the essentials of understanding and planning state-of-the-art experimental research and covers common pitfalls and challenges. Acknowledgment This work has been funded by the Federal Ministry of Education and Research of Germany (BMBF) under grant no. 16DII116 (“Deutsches Internet-Institut”)

Particle-Particle, Particle-Scaling function (P3S) algorithm for electrostatic problems in free boundary conditions

An algorithm for fast calculation of the Coulombic forces and energies of point particles with free boundary conditions is proposed. Its calculation time scales as N log N for N particles. This novel method has lower crossover point with the full O(N^2) direct summation than the Fast Multipole Method. The forces obtained by our algorithm are analytical derivatives of the energy which guarantees energy conservation during a molecular dynamics simulation. Our algorithm is very simple. An MPI parallelised version of the code can be downloaded under the GNU General Public License from the website of our group.Comment: 19 pages, 11 figures, submitted to: Journal of Chemical Physic