Smooth-Wall Boundary Conditions for Energy-Dissipation Turbulence ModelsIt is shown that the smooth-wall boundary conditions specified for commonly used dissipation-based turbulence models are mathematically incorrect. It is demonstrated that when these traditional wall…Douglas Hunsaker, Warren Phillips, Robert Spall·Jul 30, 2019SaveLearn
Acceleration of the Sn Equations with Highly Anisotropic Scattering using the Fokker-Planck EquationThe discrete ordinates method can model forward-peaked transport problems accurately. However, convergence of discrete ordinates solution can become arbitrarily slow upon use of standard iterative…Japan K. Patel, James S. Warsa, Anil K. Prinja·Jul 30, 2019SaveLearn
Grain boundary triple junction dynamics: a continuum disconnection modelThe microstructure of polycrystalline materials consists of networks of grain boundaries (GBs) and triple junctions (TJs), along which three GBs meet. The evolution of such microstructures may be…Chaozhen Wei, Luchan Zhang, Jian Han et al.·Jul 29, 2019SaveLearn
JeLLyFysh-Version1.0 -- a Python application for all-atom event-chain Monte CarloWe present JeLLyFysh-Version1.0, an open-source Python application for event-chain Monte Carlo (ECMC), an event-driven irreversible Markov-chain Monte Carlo algorithm for classical N-body simulations…Philipp Hoellmer, Liang Qin, Michael F. Faulkner et al.·Jul 29, 2019SaveLearn
Effects of numerical implementations of the impenetrability condition on non-linear Stokes flow: applications to ice dynamicsThe basal sliding of glaciers and ice sheets can constitute a large part of the total observed ice velocity, in particular in dynamically active areas. It is therefore important to accurately…Christian Helanow·Jul 29, 2019SaveLearn
BOPcat software package for the construction and testing of tight-binding models and bond-order potentialsAtomistic models like tight-binding (TB), bond-order potentials (BOP) and classical potentials describe the interatomic interaction in terms of mathematical functions with parameters that need to be…Alvin Noe Ladines, Thomas Hammerschmidt, Ralf Drautz·Jul 29, 2019SaveLearn
Computational geometric methods for preferential clustering of particle suspensionsA geometric numerical method for simulating suspensions of spherical and non-spherical particles with Stokes drag is proposed. The method combines divergence-free matrix-valued radial basis function…Benjamin K. Tapley, Helge I. Andersson, Elena Celledoni et al.·Jul 27, 2019SaveLearn
First order hyperbolic approach for Anisotropic Diffusion equationIn this paper, we present a high order finite difference solver for anisotropic diffusion problems based on the first-order hyperbolic system method. In particular, we demonstrate that the…Amareshwara Sainadh Chamarthi, Hiroaki Nishikawa, Kimiya Komurasaki·Jul 27, 2019SaveLearn
Tunable magneto-optical properties of single-layer tin diselenide: From GW approximation to large-scale tight-binding calculationsA parameterized tight-binding (TB) model based on the first-principles GW calculations is developed for single layer tin diselenide (SnSe2) and used to study its electronic and optical properties…Hongxia Zhong, Jin Yu, Kaixiang Huang et al.·Jul 27, 2019SaveLearn
Beyond the Runge-Kutta-Wentzel-Kramers-Brillouin methodWe explore higher-dimensional generalizations of the Runge-Kutta-Wentzel-Kramers-Brillouin method for integrating coupled systems of first-order ordinary differential equations with highly…Jamie Bamber, Will Handley·Jul 26, 2019SaveLearn
Locust: C++ software for simulation of RF detectionThe Locust simulation package is a new C++ software tool developed to simulate the measurement of time-varying electromagnetic fields using RF detection techniques. Modularity and flexibility allow…Project 8 Collaboration, A. Ashtari Esfahani, S. Böser et al.·Jul 25, 2019SaveLearn
Discontinuities in open photonic waveguides: Rigorous 3D modeling with the finite element methodIn this paper, a general methodology to study rigorously discontinuities in open waveguides is presented. It relies on a full vector description given by Maxwell's equations in the framework of…Guillaume Demésy, Gilles Renversez·Jul 25, 2019SaveLearn
Reducing the complexity of finite-temperature auxiliary-field quantum Monte CarloThe auxiliary-field quantum Monte Carlo (AFMC) method is a powerful and widely used technique for ground-state and finite-temperature simulations of quantum many-body systems. We introduce several…C. N. Gilbreth, S. Jensen, Y. Alhassid·Jul 24, 2019SaveLearn
First Principles Modeling of Topological Insulators: Structural Optimization and Exchange Correlation FunctionalsTopological insulators (TIs) are materials that are insulating in the bulk but have zero band gap surface states with linear dispersion and are protected by time reversal symmetry. These unique…Thomas K. Reid, S. Pamir Alpay, Alexander V. Balatsky et al.·Jul 24, 2019SaveLearn
(py)LIon: a package for simulating trapped ion trajectoriesThe (py)LIon package is a set of tools to simulate the classical trajectories of ensembles of ions in electrodynamic traps. Molecular dynamics simulations are performed using LAMMPS, an efficient and…E. Bentine, C. J. Foot, D. Trypogeorgos·Jul 24, 2019SaveLearn
Learning the Tangent Space of Dynamical Instabilities from DataFor a large class of dynamical systems, the optimally time-dependent (OTD) modes, a set of deformable orthonormal tangent vectors that track directions of instabilities along any trajectory, are…Antoine Blanchard, Themistoklis P. Sapsis·Jul 24, 2019SaveLearn
Predicting charge density distribution of materials using a local-environment-based graph convolutional networkElectron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practically it is used in…Sheng Gong, Tian Xie, Taishan Zhu et al.·Jul 24, 2019SaveLearn
MFC: An open-source high-order multi-component, multi-phase, and multi-scale compressible flow solverMFC is an open-source tool for solving multi-component, multi-phase, and bubbly compressible flows. It is capable of efficiently solving a wide range of flows, including droplet atomization,…Spencer H. Bryngelson, Kevin Schmidmayer, Vedran Coralic et al.·Jul 24, 2019SaveLearn
Scale-Space Splatting: Reforming Spacetime for the Cross-Scale Exploration of Integral Measures in Molecular DynamicsUnderstanding large amounts of spatiotemporal data from particle-based simulations, such as molecular dynamics, often relies on the computation and analysis of aggregate measures. These, however, by…Juraj Pálenik, Jan Byška, Stefan Bruckner et al.·Jul 22, 2019SaveLearn
Path-accelerated molecular dynamics: Parallel-in-time integration using path integralsMassively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular…Jorge L. Rosa-Raíces, Bin Zhang, Thomas F. Miller·Jul 22, 2019SaveLearn
Magneto-transport properties of doped grapheneThe effect due to doping by B, Si, N on the magneto-transport properties of graphene is investigated using the generalized tight-binding model in conjunction with the Kubo formula. The crucial…Po-Hsin Shih, Thi-Nga Do, Godfrey Gumbs et al.·Jul 21, 2019SaveLearn
A variational level set methodology without reinitialization for the prediction of equilibrium interfaces over arbitrary solid surfacesA robust numerical methodology to predict equilibrium interfaces over arbitrary solid surfaces is developed. The kernel of the proposed method is the distance regularized level set equations (DRLSE)…Karim Alamé, Sreevatsa Anantharamu, Krishnan Mahesh·Jul 19, 2019SaveLearn
QPROP with faster calculation of photoelectron spectraThe calculation of accurate photoelectron spectra (PES) for strong-field laser-atom experiments is a demanding computational task, even in single-active-electron approximation. The QPROP code,…Vasily Tulsky, Dieter Bauer·Jul 19, 2019SaveLearn
Accurate Sampling with Noisy Forces from Approximate ComputingIn scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever growing application. A major limitation, however, is that the high efficiency…Varadarajan Rengaraj, Michael Lass, Christian Plessl et al.·Jul 19, 2019SaveLearn
Artificial Neural Network Algorithm based Skyrmion Material Design of Chiral CrystalsThe model presented in this research predicts ideal chiral crystal and propose a new direction of designing chiral crystals. Skyrmions are topologically protected and structurally assymetric…B. U. V Prashanth, Mohammed Riyaz Ahmed·Jul 19, 2019SaveLearn