Constrained Bayesian Nonparametric Regression for Grain Boundary Energy PredictionsGrain boundary (GB) energy is a fundamental property that affects the form of grain boundary and plays an important role to unveil the behavior of polycrystalline materials. With a better…Haoyu Wang, Srikanth Patala, Brian J. Reich·Feb 3, 2020SaveLearn
Surface roughness in finite element meshesWe present a practical approach for constructing meshes of general rough surfaces with given autocorrelation functions based on the unstructured meshes of nominally smooth surfaces. The approach…Fabian Loth, Thomas Kiel, Kurt Busch et al.·Feb 3, 2020SaveLearn
A stochastic kinetic scheme for multi-scale flow transport with uncertainty quantificationGaseous flows show a diverse set of behaviors on different characteristic scales. Given the coarse-grained modeling in theories of fluids, considerable uncertainties may exist between the flow-field…Tianbai Xiao, Martin Frank·Feb 1, 2020SaveLearn
Warming or cooling from a random walk process in the temperatureA simple 3-parameter random walk model for monthly fluctuations T of a temperature T is introduced. Applied to a time range of 170 years, temperature fluctuations of the model produce…Bernd Albert Berg·Feb 1, 2020SaveLearn
Implementing a neural network interatomic model with performance portability for emerging exascale architecturesThe two main thrusts of computational science are more accurate predictions and faster calculations; to this end, the zeitgeist in molecular dynamics (MD) simulations is pursuing machine learned and…Saaketh Desai, Samuel Temple Reeve, James F. Belak·Jan 31, 2020SaveLearn
Studying Lagrangian theories with machine learning: a toy modelThe existence or not of pathologies in the context of Lagrangian theory is studied with the aid of Machine Learning algorithms. Using an example in the framework of classical mechanics, we make a…Christos Valelis, Fotios K. Anagnostopoulos, Spyros Basilakos et al.·Jan 31, 2020SaveLearn
Embedding Hard Physical Constraints in Neural Network Coarse-Graining of 3D TurbulenceIn the recent years, deep learning approaches have shown much promise in modeling complex systems in the physical sciences. A major challenge in deep learning of PDEs is enforcing physical…Arvind T. Mohan, Nicholas Lubbers, Daniel Livescu et al.·Jan 31, 2020SaveLearn
Multigrid preconditioners for the mixed finite element dynamical core of the LFRic atmospheric modelDue to the wide separation of time scales in geophysical fluid dynamics, semi-implicit time integrators are commonly used in operational atmospheric forecast models. They guarantee the stable…Christopher Maynard, Thomas Melvin, Eike Hermann Müller·Jan 31, 2020SaveLearn
PatchworkWave: A Multipatch Infrastructure for Multiphysics/Multiscale/Multiframe/Multimethod Simulations at Arbitrary OrderWe present an extension of the PatchworkMHD code [1], itself an MHD-capable extension of the Patchwork code [2], for which several algorithms presented here were co-developed. Its purpose is to…Dennis B. Bowen, Mark Avara, Vassilios Mewes et al.·Jan 31, 2020SaveLearn
Efficient Langevin dynamics for "noisy" forcesEfficient Boltzmann-sampling using first-principles methods is challenging for extended systems due to the steep scaling of electronic structure methods with the system size. Stochastic approaches…Eitam Arnon, Eran Rabani, Daniel Neuhauser et al.·Jan 31, 2020SaveLearn
On the expansion of non-ideal copper plasma into vacuumThe expansion of non-ideal copper plasma into vacuum is analyzed for the conditions typical to explosive electron emission in vacuum arcs. The gas-dynamic model solves the Euler equations with an…Dmitry Levko, Robert R. Arslanbekov, Vladimir I. Kolobov·Jan 31, 2020SaveLearn
Efficient smoothed particle radiation hydrodynamics II: Radiation hydrodynamicsThe radiation hydrodynamics equations for smoothed particle hydrodynamics are derived by operator splitting the radiation and hydrodynamics terms, including necessary terms for material motion, and…Brody R. Bassett, J. Michael Owen, Thomas A. Brunner·Jan 30, 2020SaveLearn
Efficient smoothed particle radiation hydrodynamics I: Thermal radiative transferThis work presents efficient solution techniques for radiative transfer in the smoothed particle hydrodynamics discretization. Two choices that impact efficiency are how the material and radiation…Brody R. Bassett, J. Michael Owen, Thomas A. Brunner·Jan 30, 2020SaveLearn
Multidimensional tests of a finite-volume solver for MHD with a real-gas equation of stateThis work considers two algorithms of a finite-volume solver for the MHD equations with a real-gas equation of state (EOS). Both algorithms use a multistate form of Harten-Lax-Van Leer approximate…J. R. King, R. Masti, B. Srinivasan et al.·Jan 30, 2020SaveLearn
Hamiltonian neural networks for solving equations of motionThere has been a wave of interest in applying machine learning to study dynamical systems. We present a Hamiltonian neural network that solves the differential equations that govern dynamical…Marios Mattheakis, David Sondak, Akshunna S. Dogra et al.·Jan 29, 2020SaveLearn
Electromagnetic Data Libraries: recent evolutions and new perspectivesThis paper summarizes the current status of the electromagnetic data libraries, reviews recent experimental validation results, highlights open issues and introduces new perspectives for the future…Doina Cristina Duma, Sandra Parlati, Maria Grazia Pia et al.·Jan 29, 2020SaveLearn
Geant4 modeling of energy spectrum of fast neutrons source for the development of research technique of heavy scintillatorsThe proposed work demonstrates the results of creating and investigating the mathematical model of the source of fast neutrons. The model carrier is a computer program developed in the C++…Tetiana Malykhina, Viktoriia Lisovska, Valentina Shpagina et al.·Jan 29, 2020SaveLearn
Theoretical prediction of a low-energy Stone-Wales graphene with intrinsic type-III Dirac-coneBased on first-principles method we predict a new low-energy Stone-Wales graphene SW40, which has an orthorhombic lattice with Pbam symmetry and 40 carbon atoms in its crystalline cell forming…Zhenghao Gong, XiZhi Shi, Jin Li et al.·Jan 29, 2020SaveLearn
Abnormally low thermal conductivity of 2D selenene: An ab initio studyThe lattice thermal conductivity and thermal transport properties of 2D α-selenene are investigated based on the first-principles calculations. The isotropic in-plane thermal conductivity is as low…Gang Liu, Zhibin Gao, Guo-Ling Li et al.·Jan 29, 2020SaveLearn
Global Sensitivity Analysis on Numerical Solver Parameters of Particle-In-Cell Models in Particle Accelerator SystemsEvery computer model depends on numerical input parameters that are chosen according to mostly conservative but rigorous numerical or empirical estimates. These parameters could for example be the…Matthias Frey, Andreas Adelmann·Jan 28, 2020SaveLearn
Efficient Optimization Method for Finding Minimum Energy Paths of Magnetic TransitionsEfficient algorithms for the calculation of minimum energy paths of magnetic transitions are implemented within the geodesic nudged elastic band (GNEB) approach. While an objective function is not…Aleksei V. Ivanov, Damjan Dagbartsson, Julien Tranchida et al.·Jan 28, 2020SaveLearn
On pattern formation in reaction-diffusion systems containing self- and cross-diffusionIn this article we propose a unified framework in order to study reaction-diffusion systems containing self- and cross-diffusion using a free energy approach. This framework naturally leads to the…Benjamin Aymard·Jan 27, 2020SaveLearn
SAAMPLE: A Segregated Accuracy-driven Algorithm for Multiphase Pressure-Linked EquationsExisting hybrid Level Set / Front Tracking methods have been developed for structured meshes and successfully used for efficient and accurate simulations of complex multiphase flows. This…Tobias Tolle, Dieter Bothe, Tomislav Maric·Jan 27, 2020SaveLearn
A Discontinuous Galerkin method for three-dimensional elastic and poroelastic wave propagation: forward and adjoint problemsWe develop a numerical solver for three-dimensional wave propagation in coupled poroelastic-elastic media, based on a high-order discontinuous Galerkin (DG) method, with the Biot poroelastic wave…Nick Dudley Ward, Simon Eveson, Timo Lahivaara·Jan 26, 2020SaveLearn
Alleviating Oscillatory Approximate-Kernel Solutions for Cylindrical Antennas Embedded in a Conducting Medium: a Numerical and Asymptotic StudyWe alleviate the unnatural oscillations occurring in the current distribution along a linear cylindrical antenna center-driven by a delta-function generator and embedded in a conducting medium. The…Th. K. Mavrogordatos, C. Mystilidis, P. J. Papakanellos et al.·Jan 25, 2020SaveLearn