Search results for "computational"
showing 10 items of 5884 documents
Visualization in the integrated SimPhoNy multiscale simulation framework
2018
Abstract We describe three distinct approaches to visualization for multiscale materials modelling research. These have been developed with the framework of the SimPhoNy FP7 EU-project, and complement each other in their requirements and possibilities. All have been integrated via wrappers to one or more of the simulation approaches within the SimPhoNy project. In this manuscript we describe and contrast their features. Together they cover visualization needs from electronic to macroscopic scales and are suited to simulations made on personal computers, workstations or advanced High Performance parallel computers. Examples as well as recommendations for future calculations are presented.
Efficient Time Integration of Maxwell's Equations with Generalized Finite Differences
2015
We consider the computationally efficient time integration of Maxwell’s equations using discrete exterior calculus (DEC) as the computational framework. With the theory of DEC, we associate the degrees of freedom of the electric and magnetic fields with primal and dual mesh structures, respectively. We concentrate on mesh constructions that imitate the geometry of the close packing in crystal lattices that is typical of elemental metals and intermetallic compounds. This class of computational grids has not been used previously in electromagnetics. For the simulation of wave propagation driven by time-harmonic source terms, we provide an optimized Hodge operator and a novel time discretizati…
Fall Detection Using Location Sensors and Accelerometers
2015
The rapid aging of the world's population is driving the development of pervasive solutions for elder care. These solutions, which often involve fall detection with accelerometers, are accurate in laboratory conditions but can fail in some real-life situations. To overcome this, the authors present the Confidence system, which detects falls mainly with location sensors. A user wears one to four tags. By detecting tag locations with sensors, the system can recognize the user's activity, such as falling and then lying down afterward, as well as the context in terms of the location in the home. The authors used a scenario consisting of events difficult to recognize as falls or nonfalls to comp…
Lattice Boltzmann Simulations at Petascale on Multi-GPU Systems with Asynchronous Data Transfer and Strictly Enforced Memory Read Alignment
2015
The lattice Boltzmann method is a well-established numerical approach for complex fluid flow simulations. Recently general-purpose graphics processing units have become accessible as high-performance computing resources at large-scale. We report on implementing a lattice Boltzmann solver for multi-GPU systems that achieves 0.69 PFLOPS performance on 16384 GPUs. In addition to optimizing the data layout on the GPUs and eliminating the halo sites, we make use of the possibility to overlap data transfer between the host CPU and the device GPU with computing on the GPU. We simulate flow in porous media and measure both strong and weak scaling performance with the emphasis being on a large scale…
Scalable implementation of dependence clustering in Apache Spark
2017
This article proposes a scalable version of the Dependence Clustering algorithm which belongs to the class of spectral clustering methods. The method is implemented in Apache Spark using GraphX API primitives. Moreover, a fast approximate diffusion procedure that enables algorithms of spectral clustering type in Spark environment is introduced. In addition, the proposed algorithm is benchmarked against Spectral clustering. Results of applying the method to real-life data allow concluding that the implementation scales well, yet demonstrating good performance for densely connected graphs. peerReviewed
Higher-order Nonnegative CANDECOMP/PARAFAC Tensor Decomposition Using Proximal Algorithm
2019
Tensor decomposition is a powerful tool for analyzing multiway data. Nowadays, with the fast development of multisensor technology, more and more data appear in higherorder (order > 4) and nonnegative form. However, the decomposition of higher-order nonnegative tensor suffers from poor convergence and low speed. In this study, we propose a new nonnegative CANDECOM/PARAFAC (NCP) model using proximal algorithm. The block principal pivoting method in alternating nonnegative least squares (ANLS) framework is employed to minimize the objective function. Our method can guarantee the convergence and accelerate the computation. The results of experiments on both synthetic and real data demonstrate …
Are they different? affect, feeling, emotion, sentiment, and opinion detection in text
2014
A major limitation in the automatic detection of affect, feelings, emotions, sentiments, and opinions in text is the lack of proper differentiation between these subjective terms and understanding of how they relate to one another. This lack of differentiation not only leads to inconsistency in terminology usage but also makes the subtleties and nuances expressed by the five terms difficult to understand, resulting in subpar detection of the terms in text. In light of such limitation, this paper clarifies the differences between these five subjective terms and reveals significant concepts to the computational linguistics community for their effective detection and processing in text.
Role of Vibrational Dynamics in Electronic Relaxation of Cr(acac)3
2015
Ultrafast energy relaxation of Cr(acac)3 dissolved in tetrachloroethylene (TCE) is studied by time-resolved infrared (TRIR) spectroscopy by using electronic and vibrational excitation. After electronic excitation at 400 or 345 nm, the ground state recovers in two time scales: 15 ps (major pathway) and 800 ps (minor pathway), corresponding to fast electronic transition to the ground state and intermediate trapping on the long-lived (2)E state followed by intersystem crossing (ISC) to the ground state. The quantum yield for the fast recovery of the ground state depends on the excitation wavelength, being higher for 345 nm. Vibrational cooling (VC) occurs on the electronic excited states with …
A Unified AMBER-Compatible Molecular Mechanics Force Field for Thiolate-Protected Gold Nanoclusters.
2016
We present transferable AMBER-compatible force field parameters for thiolate-protected gold nanoclusters. Five different sized clusters containing both organo-soluble and water-soluble thiolate ligands served as test systems in MD simulations, and parameters were validated against DFT and experimental results. The cluster geometries remain intact during the MD simulations in various solvents, and structural fluctuations and energetics showed agreement with DFT calculations. Experimental diffusion coefficients and crystal structures were also reproduced with sufficient accuracy. The presented parameter set contains the minimum number of cluster-specific parameters enabling the use of these p…
Force Distribution Analysis of Mechanochemically Reactive Dimethylcyclobutene
2013
Internal molecular forces can guide chemical reactions, yet are not straightforwardly accessible within a quantum mechanical description of the reacting molecules. Here, we present a force-matching force distribution analysis (FM-FDA) to analyze internal forces in molecules. We simulated the ring opening of trans-3,4-dimethylcyclobutene (tDCB) with on-the-fly semiempirical molecular dynamics. The self-consistent density functional tight binding (SCC-DFTB) method accurately described the force-dependent ring-opening kinetics of tDCB, showing quantitative agreement with both experimental and computational data at higher levels. Mechanical force was applied in two different ways, namely, exter…