Multi-scale three-domain approach for coupling free flow and flow in porous media including droplet-related interface processesDrops on a free-flow/porous-medium-flow interface have a strong influence on the exchange of mass, momentum and energy between the two macroscopic flow regimes. Modeling droplet-related pore-scale…Sina Ackermann, Carina Bringedal, Rainer Helmig·Jul 10, 2020SaveLearn
Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in SolidsQuantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths and weaknesses of two such methods,…Fionn D. Malone, Anouar Benali, Miguel A. Morales et al.·Jul 10, 2020SaveLearn
Fourth-order leapfrog algorithms for numerical time evolution of classical and quantum systemsChau et al. [New J. Phys. 20, 073003 (2018)] presented a new and straight-forward derivation of a fourth-order approximation 'U7' of the time-evolution operator and hinted at its potential…Jun Hao Hue, Ege Eren, Shao Hen Chiew et al.·Jul 10, 2020SaveLearn
Improving accuracy of the numerical solution of Maxwell's equations by processing edge singularities of the electromagnetic fieldIn this paper we present a methodology for increasing the accuracy and accelerating the convergence of numerical methods for solution of Maxwell's equations in the frequency domain by taking into…Igor Semenikhin·Jul 9, 2020SaveLearn
FDTD Modeling of Periodic Structures: A ReviewThis paper reviews the state of the art of periodic boundary conditions (PBCs) in Finite-Difference Time-Domain (FDTD) simulations. The mathematical principles and 3D FDTD implementation details are…Aaron J. Kogon, Costas D. Sarris·Jul 9, 2020SaveLearn
Multi-phase-field modeling of microstructure evolution in metallic foamsThis paper represents a model for microstructure formation in metallic foams based on the multi-phase-field (MPF) approach. By the use of a no-coalescence boundary condition within this…Samad Vakili, Ingo Steinbach, Fathollah Varnik·Jul 9, 2020SaveLearn
Dense output for highly oscillatory numerical solutionsWe present a method to construct a continuous extension (otherwise known as dense output) for a numerical routine in the special case of the numerical solution being a scalar-valued function…F. J. Agocs, M. P. Hobson, W. J. Handley et al.·Jul 9, 2020SaveLearn
Winterface: An Interface from Wannier90 to Quantum TransportIn this work a framework for quantum transport simulation from first principles is introduced, focusing on the coherent case. The model is based on the non-equilibrium Green's function (NEGF)…Christian Stieger, Mathieu Luisier·Jul 8, 2020SaveLearn
Variational solutions for Resonances by a Finite-Difference Grid MethodWe demonstrate that the finite difference grid method (FDM) can be simply modified to satisfy the variational principle and enable calculations of both real and complex poles of the scattering…Roie Dann, Guy Elbaz, Jonathan Berkheim et al.·Jul 8, 2020SaveLearn
Radial Basis Functions and Improved Hyperparameter Optimisation for Gaussian Process Strain EstimationOver the past decade, a number of algorithms for full-field elastic strain estimation from neutron and X-ray measurements have been published. Many of the recently published algorithms rely on…A. W. T. Gregg, J. N. Hendriks, C. M. Wensrich et al.·Jul 8, 2020SaveLearn
ViscNet: Neural network for predicting the fragility index and the temperature-dependency of viscosityViscosity (η) is one of the most important properties of disordered matter. The temperature-dependence of viscosity is used to adjust process variables for glass-making, from melting to…Daniel R. Cassar·Jul 7, 2020SaveLearn
The Scikit HEP Project -- overview and prospectsScikit-HEP is a community-driven and community-oriented project with the goal of providing an ecosystem for particle physics data analysis in Python. Scikit-HEP is a toolset of approximately twenty…Eduardo Rodrigues, Benjamin Krikler, Chris Burr et al.·Jul 7, 2020SaveLearn
On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit ClustersThe predominance of Kohn-Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily…David B. Williams-Young, Wibe A. de Jong, Hubertus J. J. van Dam et al.·Jul 7, 2020SaveLearn
FleCSPH: The Next Generation FleCSIble Parallel Computational Infrastructure for Smoothed Particle HydrodynamicsFleCSPH is a smoothed particle hydrodynamics simulation tool, based on the compile-time configurable framework FleCSI. The asynchronous distributed tree topology combined with a fast multipole method…Julien Loiseau, Hyun Lim, Mark Alexander Kaltenborn et al.·Jul 6, 2020SaveLearn
Smooth Formulation for Isothermal Compositional Simulation with Improved Nonlinear ConvergenceCompositional simulation is challenging, because of highly nonlinear couplings between multi-component flow in porous media with thermodynamic phase behavior. The coupled nonlinear system is commonly…Jiamin Jiang, Xian-Huan Wen·Jul 6, 2020SaveLearn
A Unified Approach to Enhanced SamplingThe sampling problem lies at the heart of atomistic simulations and over the years many different enhanced sampling methods have been suggested towards its solution. These methods are often grouped…Michele Invernizzi, Pablo Miguel Piaggi, Michele Parrinello·Jul 6, 2020SaveLearn
Parallel Algorithms for Successive ConvolutionIn this work, we consider alternative discretizations for PDEs which use expansions involving integral operators to approximate spatial derivatives. These constructions use explicit information…Andrew J. Christlieb, Pierson T. Guthrey, William A. Sands et al.·Jul 6, 2020SaveLearn
A Discrete Ion Stochastic Continuum Overdamped Solvent Algorithm for Modeling ElectrolytesIn this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as…Daniel R. Ladiges, Sean P. Carney, Andrew Nonaka et al.·Jul 6, 2020SaveLearn
Cerman: Software for simulating streamer propagation in dielectric liquids based on the Townsend-Meek criterionWe present a software to simulate the propagation of positive streamers in dielectric liquids. Such liquids are commonly used for electric insulation of high-power equipment. We simulate electrical…I. Madshaven, O. L. Hestad, P. -O. Åstrand·Jul 6, 2020SaveLearn
Unstructured un-split geometrical Volume-of-Fluid methods -- A reviewGeometrical Volume-of-Fluid (VoF) methods mainly support structured meshes, and only a small number of contributions in the scientific literature report results with unstructured meshes and three…Tomislav Maric, Douglas B. Kothe, Dieter Bothe·Jul 6, 2020SaveLearn
Add force and/or change underlying projection method to improve accuracy of Explicit Robin-Neumann and fully decoupled schemes for the coupling of incompressible fluid with thin-walled structureThis work aims at providing some novel and practical ideas to improve accuracy of some partitioned algorithms, precisely Fernandez's Explicit Robin-Neumann and fully decoupled schemes, for the…Yiyi Huang·Jul 6, 2020SaveLearn
Predicting Porosity, Permeability, and Tortuosity of Porous Media from Images by Deep LearningConvolutional neural networks (CNN) are utilized to encode the relation between initial configurations of obstacles and three fundamental quantities in porous media: porosity (),…Krzysztof M. Graczyk, Maciej Matyka·Jul 6, 2020SaveLearn
Assessment of absorbed power density and temperature rise for nonplanar body model under electromagnetic exposure above 6 GHzThe averaged absorbed power density (APD) and temperature rise in body models with nonplanar surfaces were computed for electromagnetic exposure above 6 GHz. Different calculation schemes for the…Yinliang Diao, Essam A. Rashed, Akimasa Hirata·Jul 6, 2020SaveLearn
Parallel SFC-based mesh partitioning and load balancingModern supercomputers allow the simulation of complex phenomena with increased accuracy. Eventually, this requires finer geometric discretizations with larger numbers of mesh elements. In this…Ricard Borrell, Guillermo Oyarzun, Damien Dosimont et al.·Jul 6, 2020SaveLearn
Feasibility Analysis for the Problem of Active Near Field/Far Field Acoustic Pattern Synthesis in Free Space and Shallow Water EnvironmentsIn this paper, a detailed sensitivity analysis of the active manipulation scheme for scalar Helmholtz fields proposed in our previous works, in both free space and constant-depth homogeneous ocean…Chaoxian Qi, Neil Jerome A. Egarguin, Daniel Onofrei et al.·Jul 6, 2020SaveLearn