Real-time time-dependent density functional theory using higher order finite element methodsWe present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both…Bikash Kanungo, Vikram Gavini·Oct 31, 2018SaveLearn
Physics Guided RNNs for Modeling Dynamical Systems: A Case Study in Simulating Lake Temperature ProfilesThis paper proposes a physics-guided recurrent neural network model (PGRNN) that combines RNNs and physics-based models to leverage their complementary strengths and improve the modeling of physical…Xiaowei Jia, Jared Willard, Anuj Karpatne et al.·Oct 31, 2018SaveLearn
Accurate gradient computations for shape optimization via discrete adjoints in CFD-related multiphysics problemsAs more and more multiphysics effects are entering the field of CFD simulations, this raises the question how they can be accurately captured in gradient computations for shape optimization. The…Ole Burghardt, Nicolas R. Gauger·Oct 31, 2018SaveLearn
An easily-implemented, block-based fast marching method with superior sequential and parallel performanceThe fast marching method is well-known for its worst-case optimal computational complexity in solving the Eikonal equation, and has been employed in numerous scientific and engineering fields.…Jianming Yang·Oct 31, 2018SaveLearn
Application and adaptation of the truncated Newton method for non-convex plasticity problemsSmall-scale plasticity problems are often characterised by different patterning behaviours ranging from macroscopic down to the atomistic scale. In successful models of such complex behaviour, its…F. Bormann, R. H. J. Peerlings, M. G. D. Geers·Oct 31, 2018SaveLearn
Discrete Darboux Transformation for Ablowitz-Ladik Systems Derived from Numerical Discretization of Zakharov-Shabat Scattering ProblemThe numerical discretization of the Zakharov-Shabat Scattering problem using integrators based on the implicit Euler method, trapezoidal rule and the split-Magnus method yield discrete systems that…Vishal Vaibhav·Oct 31, 2018SaveLearn
Self-cleaning of hydrophobic rough surfaces by coalescence-induced wetting transitionThe superhydrophobic leaves of a lotus plant and other natural surfaces with self-cleaning function have been studied intensively for the development of artificial biomimetic surfaces. Surface…Kaixuan Zhang, Zhen Li, Martin Maxey et al.·Oct 31, 2018SaveLearn
Time correlation functions of equilibrium and nonequilibrium Langevin dynamics: Derivations and numerics using random numbersWe study the time correlation functions of coupled linear Langevin dynamics without and with inertia effects, both analytically and numerically. The model equation represents the physical behavior of…Xiaocheng Shang, Martin Kröger·Oct 30, 2018SaveLearn
Three Dimensional Pseudo-Spectral Compressible Magnetohydrodynamic GPU Code for Astrophysical Plasma SimulationThis paper presents the benchmarking and scaling studies of a GPU accelerated three dimensional compressible magnetohydrodynamic code. The code is developed keeping an eye to explain the large and…Rupak Mukherjee, Rajaraman Ganesh, Vinod Saini et al.·Oct 30, 2018SaveLearn
Analytical implementation of Roe solver for two-layer shallow water equations with accurate treatment for loss of hyperbolicityA new implementation of the Roe scheme for solving two-layer shallow-water equations is presented in this paper. The proposed A-Roe scheme is based on the analytical solution to the characteristic…Nino Krvavica, Miran Tuhtan, Gordan Jelenić·Oct 30, 2018SaveLearn
Micromagnetics and spintronics: Models and numerical methodsComputational micromagnetics has become an indispensable tool for the theoretical investigation of magnetic structures. Classical micromagnetics has been successfully applied to a wide range of…Claas Abert·Oct 29, 2018SaveLearn
A new approach for electronic heat conduction in molecular dynamics simulationsWe present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a…Mohammad W. Ullah, Mauricio Ponga·Oct 29, 2018SaveLearn
Multi-scale Convolutional Neural Networks for Inverse ProblemsInverse problems exist in many domains such as phase imaging, image processing, and computer vision. These problems are often solved with application-specific algorithms, even though their nature…Feng Wang, Alberto Eljarrat, Johannes Müller et al.·Oct 29, 2018SaveLearn
Translocation through a narrow pore under a puling forceWe employ a three-dimensional molecular dynamics to simulate translocation of a polymer through a nanopore driven by an external force. The translocation is investigated for different three pore…Mohammadreza Niknam Hamidabad, Rouhollah Haji Abdolvahab·Oct 29, 2018SaveLearn
Investigation of heterogeneous computing platforms for real-time data analysis in the CBM experimentFuture experiments in high-energy physics will pose stringent requirements to computing, in particular to real-time data processing. As an example, the CBM experiment at FAIR Germany intends to…V. Singhal, S. Chattopadhyay, V. Friese·Oct 29, 2018SaveLearn
Uncertainty quantification in Eulerian-Lagrangian simulations of (point-)particle-laden flows with data-driven and empirical forcing modelsAn uncertainty quantification framework is developed for Eulerian-Lagrangian models of particle-laden flows, where the fluid is modeled through a system of partial differential equations in the…Vasileios Fountoulakis, H. S. Udaykumar, Gustaaf B. Jacobs·Oct 29, 2018SaveLearn
Active Learning of Uniformly Accurate Inter-atomic Potentials for Materials SimulationAn active learning procedure called Deep Potential Generator (DP-GEN) is proposed for the construction of accurate and transferable machine learning-based models of the potential energy surface (PES)…Linfeng Zhang, De-Ye Lin, Han Wang et al.·Oct 28, 2018SaveLearn
An immersed boundary method for fluid-structure interaction based on overlapping domain decompositionWe present a novel framework inspired by the Immersed Boundary Method for predicting the fluid-structure interaction of complex structures immersed in flows with moderate to high Reynolds numbers.…Maria Giuseppina Chiara Nestola, Barna Becsek, Hadi Zolfaghari et al.·Oct 28, 2018SaveLearn
Thermo-micro-mechanical simulation of bulk metal forming processesThe newly proposed microstructural constitutive model for polycrystal viscoplasticity in cold and warm regimes (Motaman and Prahl, 2019), is implemented as a microstructural solver via user-defined…S. Amir H. Motaman, Konstantin Schacht, Christian Haase et al.·Oct 27, 2018SaveLearn
DiracSolver: a tool for solving the Dirac EquationAdvantageous numerical methods for solving the Dirac equations are derived. They are based on different stochastic optimization techniques, namely the Genetic algorithms, the Particle Swarm…Ioannis G. Tsoulos, O. T. Kosmas, V. N. Stavrou·Oct 27, 2018SaveLearn
Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfacesWe develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and…Yuying Wang, Zhen Li, Junbo Xu et al.·Oct 27, 2018SaveLearn
Photoacoustics Modelling using Amplitude Mode Expansion Method in a Multiscale T-cell ResonatorThe photoacoustic (PA) effect consisting of the generation of an acoustic signal based on the absorption of light has already demonstrated its potential for various spectroscopic applications for…Said El-Busaidy, Bernd Baumann, Marcus Wolff et al.·Oct 27, 2018SaveLearn
Machine learning determination of dynamical parameters: The Ising model caseWe train a set of Restricted Boltzmann Machines (RBMs) on one- and two-dimensional Ising spin configurations at various values of temperature, generated using Monte Carlo simulations. We validate the…Guido Cossu, Luigi Del Debbio, Tommaso Giani et al.·Oct 26, 2018SaveLearn
GAMERA: A three-dimensional finite-volume MHD solver for non-orthogonal curvilinear geometriesEfficient simulation of plasmas in various contexts often involves the use of meshes that conform to the intrinsic geometry of the system under consideration. We present here a description of a new…Binzheng Zhang, Kareem A. Sorathia, John G. Lyon et al.·Oct 25, 2018SaveLearn
Calculating Time Eigenvalues of the Neutron Transport Equation with Dynamic Mode DecompositionA novel method to compute time eigenvalues of neutron transport problems is presented based on solutions to the time dependent transport equation. Using these solutions we use the dynamic mode…Ryan G. McClarren·Oct 25, 2018SaveLearn