Multithreaded event-chain Monte Carlo with local timesWe present a multithreaded event-chain Monte Carlo algorithm (ECMC) for hard spheres. Threads synchronize at infrequent breakpoints and otherwise scan for local horizon violations. Using a mapping…Botao Li, Synge Todo, A. C. Maggs et al.·Apr 23, 2020SaveLearn
Recurrent Neural Network Architecture Search for Geophysical EmulationDeveloping surrogate geophysical models from data is a key research topic in atmospheric and oceanic modeling because of the large computational costs associated with numerical simulation methods.…Romit Maulik, Romain Egele, Bethany Lusch et al.·Apr 23, 2020SaveLearn
The Maxwell-Stefan Diffusion Limit of a Hard-Sphere Kinetic Model for MixturesWe study a kinetic model for non-reactive mixtures of monatomic gases with hard-sphere cross-sections under isothermal condition. By considering a diffusive scaling of the kinetic model and using the…Benjamin Anwasia·Apr 23, 2020SaveLearn
A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2KElectronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To…Michael Lass, Robert Schade, Thomas D. Kühne et al.·Apr 22, 2020SaveLearn
Physics-constrained, low-dimensional models for MHD: First-principles and data-driven approachesPlasmas are highly nonlinear and multi-scale, motivating a hierarchy of models to understand and describe their behavior. However, there is a scarcity of plasma models of lower fidelity than…Alan A. Kaptanoglu, Kyle D. Morgan, Chris J. Hansen et al.·Apr 22, 2020SaveLearn
Scaling through abstractions -- high-performance vectorial wave simulations for seismic inversion with Devito[Devito] is an open-source Python project based on domain-specific language and compiler technology. Driven by the requirements of rapid HPC applications development in exploration seismology, the…Mathias Louboutin, Fabio Luporini, Philipp Witte et al.·Apr 22, 2020SaveLearn
Systematic construction of upwind constrained transport schemes for MHDThe constrained transport (CT) method reflects the state of the art numerical technique for preserving the divergence-free condition of magnetic field to machine accuracy in multi-dimensional MHD…Andrea Mignone, Luca Del Zanna·Apr 21, 2020SaveLearn
Large Time Step and DC Stable TD-EFIE Discretized with Implicit Runge-Kutta MethodsThe Time Domain-Electric Field Integral Equation (TD-EFIE) and its differentiated version are widely used to simulate the transient scattering of a time dependent electromagnetic field by a Perfect…Alexandre Dély, Francesco P. Andriulli, Kristof Cools·Apr 21, 2020SaveLearn
On the Spectral Behavior and Normalization of a Resonance-Free and High-Frequency Stable Integral EquationThe CFIE used for solving scattering and radiation problems, although a resonance-free formulation, suffers from an ill-conditioning that strongly depends on the frequency and discretization density,…Tiffany L. Chhim, Simon B. Adrian, Francesco P. Andriulli·Apr 21, 2020SaveLearn
A Quasi-Helmholtz Projector Stabilized Full Wave Solver Encompassing the Eddy Current RegimeDespite its several qualities, the Poggio-Miller-Chang-Harrington-Wu-Tsai (PMCHWT) formulation for simulating scattering by dielectric media suffers from numerical instabilities and severe…Tiffany L. Chhim, John E. Ortiz, Lyes Rahmouni et al.·Apr 21, 2020SaveLearn
On Preconditioning Electromagnetic Integral Equations in the High Frequency Regime via Helmholtz Operators and quasi-Helmholtz ProjectorsFast and accurate resolution of electromagnetic problems via the BEM is oftentimes challenged by conditioning issues occurring in three distinct regimes: (i) when the frequency decreases and the…Alexandre Dély, Adrien Merlini, Simon B. Adrian et al.·Apr 21, 2020SaveLearn
Discretized Wiener-Khinchin theorem for Fourier-Laplace transformation: application to molecular simulationsThe Wiener-Khinchin theorem for the Fourier-Laplace transformation (WKT-FLT) provides a robust method to calculate numerically single-side Fourier transforms of arbitrary autocorrelation functions…Akira Koyama, David A. Nicholson, Marat Andreev et al.·Apr 21, 2020SaveLearn
Predicting nucleation near the spinodal in the Ising model using machine learningWe use a Convolutional Neural Network (CNN) and two logistic regression models to predict the probability of nucleation in the two-dimensional Ising model. The three models successfully predict the…Shan Huang, William Klein, Harvey Gould·Apr 20, 2020SaveLearn
Multigrid preconditioners for the hybridized Discontinuous Galerkin discretisation of the shallow water equationsNumerical climate- and weather-prediction requires the fast solution of the equations of fluid dynamics. Discontinuous Galerkin (DG) discretisations have several advantageous properties. They can be…Jack D. Betteridge, Thomas H. Gibson, Ivan G. Graham et al.·Apr 20, 2020SaveLearn
General synthetic iteration scheme for non-linear gas kinetic simulation of multi-scale rarefied gas flowsThe general synthetic iteration scheme (GSIS) is extended to find the steady-state solution of nonlinear gas kinetic equation, removing the long-standing problems of slow convergence and requirement…Lianhua Zhu, Xingcai Pi, Wei Su et al.·Apr 20, 2020SaveLearn
Alias-free, matrix-free, and quadrature-free discontinuous Galerkin algorithms for (plasma) kinetic equationsUnderstanding fundamental kinetic processes is important for many problems, from plasma physics to gas dynamics. A first-principles approach to these problems requires a statistical description via…Ammar Hakim, James Juno·Apr 20, 2020SaveLearn
Accuracy and Conditioning of Surface-Source Based Near-Field to Far-Field TransformationsThe conditioning and accuracy of various inverse surface-source formulations are investigated. First, the normal systems of equations are discussed. Second, different implementations of the…Jonas Kornprobst, Josef Knapp, Raimund A. M. Mauermayer et al.·Apr 19, 2020SaveLearn
DeepCFD: Efficient Steady-State Laminar Flow Approximation with Deep Convolutional Neural NetworksComputational Fluid Dynamics (CFD) simulation by the numerical solution of the Navier-Stokes equations is an essential tool in a wide range of applications from engineering design to climate…Mateus Dias Ribeiro, Abdul Rehman, Sheraz Ahmed et al.·Apr 19, 2020SaveLearn
Wavefunctions from Energies: Applications in simple potentialsA remarkable mathematical property -- somehow hidden and recently rediscovered -- allows obtaining the eigenvectors of a Hermitian matrix directly from their eigenvalues. That opens the possibility…Dario Mitnik, Santiago Mitnik·Apr 17, 2020SaveLearn
Scaling the training of particle classification on simulated MicroBooNE events to multiple GPUsMeasurements in Liquid Argon Time Projection Chamber (LArTPC) neutrino detectors, such as the MicroBooNE detector at Fermilab, feature large, high fidelity event images. Deep learning techniques have…Alex Hagen, Eric Church, Jan Strube et al.·Apr 17, 2020SaveLearn
FaVAD: A software workflow for characterisation and visualizing of defects in crystalline structuresThe analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size the analysis of…U. von Toussaint, F. J. Dominguez-Gutierrez, M. Compostella et al.·Apr 17, 2020SaveLearn
A Multistate Low-dissipation Advection Upstream Splitting Method for Ideal MagnetohydrodynamicsWe develop a new numerical scheme for ideal magnetohydrodynamic (MHD) simulations, which is robust against one- and multi-dimensional shocks, and is accurate for low Mach number flows and…Takashi Minoshima, Keiichi Kitamura, Takahiro Miyoshi·Apr 17, 2020SaveLearn
Interpreting neural network models of residual scalar fluxWe show that in addition to providing effective and competitive closures, when analysed in terms of dynamics and physically-relevant diagnostics, artificial neural networks (ANNs) can be both…Gavin D. Portwood, Balasubramanya T. Nadiga, Juan A. Saenz et al.·Apr 15, 2020SaveLearn
Large-scale frequency-domain seismic wave modeling on h-adaptive tetrahedral meshes with iterative solver and multi-level domain-decomposition preconditionersFrequency-domain full-waveform inversion (FWI) is suitable for long-offset stationary-recording acquisition, since reliable subsurface models can be reconstructed with a few frequencies and…Victorita Dolean, Pierre Jolivet, Stéphane Operto et al.·Apr 15, 2020SaveLearn
Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systemsMachine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine…Paraskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani et al.·Apr 15, 2020SaveLearn