Machine learning optimization of the collocation point set for solving the Kohn-Sham equationThe rectangular collocation approach makes it possible to solve the Schrödinger equation with basis functions that do not have amplitude in all regions in which wavefunctions have significant…Jonas Ku, Aditya Kamath, Tucker Carrington et al.·Apr 11, 2019SaveLearn
Curvilinear coordinate Generalized Source Method for gratings with sharp edgesHigh-efficient direct numerical methods are currently in demand for optimization procedures in the fields of both conventional diffractive and metasurface optics. With a view of extending the scope…Alexey A. Shcherbakov·Apr 11, 2019SaveLearn
The Stefan problem with variable thermophysical properties and phase change temperatureIn this paper we formulate a Stefan problem appropriate when the thermophysical properties are distinct in each phase and the phase-change temperature is size or velocity dependent. Thermophysical…Timothy G. Myers, Matthew G. Hennessy, Marc Calvo-Schwarzwälder·Apr 11, 2019SaveLearn
Spatial coupling of an explicit temporal adaptive integration scheme with an implicit time integration schemeThe Reynolds-Averaged Navier-Stokes equations and the Large-Eddy Simulation equations can be coupled using a transition function to switch from a set of equations applied in some areas of a domain to…Laurent Muscat, Guillaume Puigt, Marc Montagnac et al.·Apr 10, 2019SaveLearn
Intrinsic Ferromagnetism in ElectrenesWe report intrinsic ferromagnetism in monolayer electrides or electrenes, in which excess electrons act as anions. Our first-principles calculations demonstrate that magnetism in such electron-rich…Jun Zhou, Yuan Ping Feng, Lei Shen·Apr 10, 2019SaveLearn
A multiscale model for Rayleigh-Taylor and Richtmyer-Meshkov instabilitiesWe develop a novel multiscale model of interface motion for the Rayleigh-Taylor instability (RTI) and Richtmyer-Meshkov instability (RMI) for two-dimensional, inviscid, compressible flows with…Raag Ramani, Steve Shkoller·Apr 9, 2019SaveLearn
Note on "Unsteady MHD flow due to non-coaxial rotations of a porous disk and a fluid at infinity", by T. Hayat et al., Acta Mech. 151, 127-134 (2001)The cited article contains a serious flaw. A remedy is found in articles by other authors.Tarek M. A. El-Mistikawy·Apr 9, 2019SaveLearn
MolMod: An open access database of force fields for molecular simulations of fluidsThe MolMod database is presented, which is openly accessible at http://molmod.boltzmann-zuse.de/ and contains presently intermolecular force fields for over 150 pure fluids. It was developed and is…Simon Stephan, Martin Thomas Horsch, Jadran Vrabec et al.·Apr 9, 2019SaveLearn
A comparative study of implicit Jacobian-free Rosenbrock-Wanner, ESDIRK and BDF methods for unsteady flow simulation with high-order flux reconstruction formulationsWe conduct a comparative study of the Jacobian-free linearly implicit Rosenbrock-Wanner (ROW) methods, the explicit first stage, singly diagonally implicit Runge-Kutta (ESDIRK) methods, and the…Lai Wang, Meilin Yu·Apr 9, 2019SaveLearn
Learning time-stepping by nonlinear dimensionality reduction to predict magnetization dynamicsWe establish a time-stepping learning algorithm and apply it to predict the solution of the partial differential equation of motion in micromagnetism as a dynamical system depending on the external…Lukas Exl, Norbert J. Mauser, Thomas Schrefl et al.·Apr 8, 2019SaveLearn
Coordinate transformation methodology for simulating quasi-static elastoplastic solidsMolecular dynamics simulations frequently employ periodic boundary conditions where the positions of the periodic images are manipulated in order to apply deformation to the material sample. For…Nicholas M. Boffi, Chris H. Rycroft·Apr 8, 2019SaveLearn
Parallel three-dimensional simulations of quasi-static elastoplastic solidsHypo-elastoplasticity is a flexible framework for modeling the mechanics of many hard materials under small elastic deformation and large plastic deformation. Under typical loading rates, most…Nicholas M. Boffi, Chris H. Rycroft·Apr 8, 2019SaveLearn
Strain Effects on the Mechanical Properties of Group-V Monolayers with Buckled Honeycomb StructuresBased on first-principles calculations, we study systematically the ideal tensile stress-strain relations of three monoatomic group-V monolayer two dimensional (2D) materials with buckled honeycomb…Gang Liu, Zhibin Gao, Jian Zhou·Apr 8, 2019SaveLearn
Projection based embedding theory for solving Kohn-Sham density functional theoryQuantum embedding theories are playing an increasingly important role in bridging different levels of approximation to the many body Schrödinger equation in physics, chemistry and materials science.…Lin Lin, Leonardo Zepeda-Núñez·Apr 8, 2019SaveLearn
Dissipative Particle Dynamics for Systems with Polar SpeciesIn this work we developed a method for simulating polar species in the dissipative particle dynamics (DPD) method. The main idea behind the method is to treat each bead as a dumb-bell, i.e. two…Alexey A. Gavrilov·Apr 7, 2019SaveLearn
A unified Eulerian framework for multimaterial continuum mechanicsA framework for simulating the interactions between multiple different continua is presented. Each constituent material is governed by the same set of equations, differing only in terms of their…Haran Jackson, Nikos Nikiforakis·Apr 7, 2019SaveLearn
Brute-forcing spin-glass problems with CUDAWe demonstrate how to compute the low energy spectrum for small (N 50), but otherwise arbitrary, spin-glass instances using modern Graphics Processing Units or similar heterogeneous…Konrad Jałowiecki, Marek M. Rams, Bartłomiej Gardas·Apr 7, 2019SaveLearn
Improved three-dimensional color-gradient lattice Boltzmann model for immiscible multiphase flowsIn this paper, an improved three-dimensional color-gradient lattice Boltzmann (LB) model is proposed for simulating immiscible multiphase flows. Compared with the previous three-dimensional…Z. X. Wen, Q. Li, Y. Yu et al.·Apr 7, 2019SaveLearn
TURTLE: A C library for an optimistic stepping through a topographyTURTLE is a C library providing utilities allowing to navigate through a topography described by a Digital Elevation Model (DEM). The library has been primarily designed for the Monte Carlo transport…Valentin Niess, Anne Barnoud, Cristina Cârloganu et al.·Apr 6, 2019SaveLearn
Computer Vision Approach to Study Deformation of MaterialsCharacterization of the deformation of materials across different length scales has continuously attracted enormous attention from the mechanics and materials communities. In this study, the…Chaoyi Zhu, Haoren Wang, Kevin Kaufmann et al.·Apr 5, 2019SaveLearn
Rear-surface integral method for calculating thermal diffusivity: finite pulse time correction and two-layer samplesWe study methods for calculating the thermal diffusivity of solids from laser flash experiments. This experiment involves subjecting the front surface of a small sample of the material to a heat…Elliot J. Carr, Christyn J. Wood·Apr 5, 2019SaveLearn
Fast and Robust Algorithm for the Energy Minimization of Spin Systems Applied in an Analysis of High Temperature Spin Configurations in Terms of Skyrmion DensityAn algorithm for the minimization of the energy of magnetic systems is presented and applied to the analysis of thermal configurations of a ferromagnet to identify inherent structures, i.e. the…Aleksei V. Ivanov, Valery M. Uzdin, Hannes Jónsson·Apr 4, 2019SaveLearn
A Practical Guide to Surface Kinetic Monte Carlo SimulationsThis review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface…Mie Andersen, Chiara Panosetti, Karsten Reuter·Apr 4, 2019SaveLearn
Comparison between isothermal collision-streaming and finite-difference lattice Boltzmann modelsWe present here a comparison between collision-streaming and finite-difference lattice Boltzmann (LB) models. This study provides a derivation of useful formulae which help one to properly compare…Giuseppe Negro, Sergiu Busuioc, Victor E. Ambrus et al.·Apr 4, 2019SaveLearn
On-the-Fly Active Learning of Interpretable Bayesian Force Fields for Atomistic Rare EventsMachine learned force fields typically require manual construction of training sets consisting of thousands of first principles calculations, which can result in low training efficiency and…Jonathan Vandermause, Steven B. Torrisi, Simon Batzner et al.·Apr 3, 2019SaveLearn