Toward an AI Physicist for Unsupervised LearningWe investigate opportunities and challenges for improving unsupervised machine learning using four common strategies with a long history in physics: divide-and-conquer, Occam's razor, unification…Tailin Wu, Max Tegmark·Oct 24, 2018SaveLearn
Solving Poisson's Equation using Deep Learning in Particle Simulation of PN JunctionSimulating the dynamic characteristics of a PN junction at the microscopic level requires solving the Poisson's equation at every time step. Solving at every time step is a necessary but…Zhongyang Zhang, Ling Zhang, Ze Sun et al.·Oct 24, 2018SaveLearn
Air Flow Analysis of a Rotating Cylinder through Numerical SimulationThe complete flow field surrounding a rotating cylinder is calculated by solving the Navier-Stokes equations using the finite difference method. The numerical simulation is performed on a transformed…Alan Hsu, Fei Liu·Oct 24, 2018SaveLearn
WENO interpolation-based and upwind-biased schemes with free-stream preservationBased on the understandings regarding linear upwind schemes with flux splitting to achieve free-stream preservation (Q. Li, etc. Commun. Comput. Phys., 22 (2017) 64-94), a series of WENO…Qin Li, Dong Sun·Oct 23, 2018SaveLearn
Analysis of Atomistic Representations Using Weighted Skip-ConnectionsIn this work, we extend the SchNet architecture by using weighted skip connections to assemble the final representation. This enables us to study the relative importance of each interaction block for…Kim A. Nicoli, Pan Kessel, Michael Gastegger et al.·Oct 23, 2018SaveLearn
A conservative implicit scheme for steady state solutions of diatomic gas flow in all flow regimesAn implicit scheme for steady state solutions of diatomic gas flow is presented. The method solves the Rykov model equation in the finite volume discrete velocity method (DVM) framework, in which the…Ruifeng Yuan, Chengwen Zhong·Oct 23, 2018SaveLearn
Continuum models of the electrochemical diffuse layer in electronic-structure calculationsContinuum electrolyte models represent a practical tool to account for the presence of the diffuse layer at electrochemical interfaces. However, despite the increasing popularity of these in the…Francesco Nattino, Matthew Truscott, Nicola Marzari et al.·Oct 23, 2018SaveLearn
Discrete unified gas kinetic scheme for multiscale heat transfer with arbitrary temperature differenceIn this paper, a finite-volume discrete unified gas kinetic scheme (DUGKS) based on the non-gray phonon transport model is developed for multiscale heat transfer problem with arbitrary temperature…Chuang Zhang, Zhaoli Guo·Oct 23, 2018SaveLearn
Boltzmann-Fokker-Planck Kinetic Solver with Adaptive Mesh in Phase SpaceWe describe the implementation of kinetic solvers in 1d2v phase space using adaptive Cartesian mesh. Spherical coordinates in velocity space are used to simplify the Lorentz and Fokker-Planck…Vladimir Kolobov, Robert Arslanbekov, Dmitry Levko·Oct 22, 2018SaveLearn
Axisymmetric lattice Boltzmann model for multiphase flows with large density ratioIn this paper, a novel lattice Boltzmann (LB) model based on the Allen-Cahn phase-field theory is proposed for simulating axisymmetric multiphase flows. The most striking feature of the model is that…Hong Liang, Yang Li, Jiangxing Chen et al.·Oct 22, 2018SaveLearn
Effective transient behaviour of heterogeneous media in diffusion problems with a large contrast in the phase diffusivitiesThis paper presents a homogenisation-based constitutive model to describe the effective tran- sient diffusion behaviour in heterogeneous media in which there is a large contrast between the phase…Laurence Brassart, Laurent Stainier·Oct 19, 2018SaveLearn
Corrosion of Si, C, and SiC in molten saltCorrosion of Si, C, and SiC in fluoride salt has been studied by ab initio molecular dynamics. The standard dissolution potential for Si is found to be smaller (easier to corrode) than that of C. The…Jianqi Xi, Hao Jiang, Cheng Liu et al.·Oct 19, 2018SaveLearn
ECsim-CYL: Energy Conserving Semi-Implicit particle in cell simulation in axially symmetric cylindrical coordinatesBased on the previously developed Energy Conserving Semi Implicit Method (ECsim) code, we present its cylindrical implementation, called ECsim-CYL, to be used for axially symmetric problems. The main…Diego Gonzalez-Herrero, Alfredo Micera, Elisabetta Boella et al.·Oct 19, 2018SaveLearn
Implicit temporal discretization and exact energy conservation for particle methods applied to the Poisson-Boltzmann equationWereportonanewmultiscalemethodapproachforthestudyofsystemswith wide separation of short-range forces acting on short time scales and long-range forces acting on much slower scales. We consider the…Giovanni Lapenta, Wei Jiang·Oct 19, 2018SaveLearn
Performance Comparison on Parallel CPU and GPU Algorithms for Unified Gas-Kinetic SchemeParallel algorithms on CPU and GPU are implemented for the Unified Gas-Kinetic Scheme and their performances are investigated and compared by a two dimensional channel flow case. The parallel CPU…Jizhou Liu, Fang Q. Hu, Xiaodong Li·Oct 18, 2018SaveLearn
Optimization of highly excited matrix product states with an application to vibrational spectroscopyConfiguration-interaction-type calculations on electronic and vibrational structure are often the method of choice for the reliable approximation of many-particle wave functions and energies. The…Alberto Baiardi, Christopher J. Stein, Vincenzo Barone et al.·Oct 18, 2018SaveLearn
Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular SystemsWe present a massive-parallel implementation of the resolution-of-identity (RI) coupled-cluster approach that includes single, double and perturbatively triple excitations, namely RI-CCSD(T), in the…Tonghao Shen, Igor Ying Zhang, Matthias Scheffler·Oct 18, 2018SaveLearn
Electron-phonon interaction in Ca2N monolayer: intrinsic mobility of electreneElectron-phonon(e-ph) interaction in Ca2N monolayer, the first electrene material with two-dimensional(2D) electron gas floating in free space, is expected to be very weak and such a character can be…Xiongzhi Zeng, Songtao Zhao, Zhenyu Li et al.·Oct 18, 2018SaveLearn
A lattice Boltzmann method for thin liquid film hydrodynamicsWe propose a novel approach to the numerical simulation of thin film flows, based on the lattice Boltzmann method. We outline the basic features of the method, show in which limits the expected thin…Stefan Zitz, Andrea Scagliarini, Suryanarayana Maddu Kondaiah et al.·Oct 17, 2018SaveLearn
Scalable GW software for quasiparticle properties using OpenAtomThe GW method, which can describe accurately electronic excitations, is one of the most widely used ab initio electronic structure technique and allows the physics of both molecular and condensed…Minjung Kim, Subhasish Mandal, Eric Mikida et al.·Oct 17, 2018SaveLearn
Computing edge states without hard truncationWe present a numerical method which accurately computes the discrete spectrum and associated bound states of Hamiltonians which model electronic "edge" states localized at boundaries of one…Kyle Thicke, Alexander B. Watson, Jianfeng Lu·Oct 16, 2018SaveLearn
Influence of A-Posteriori Subcell Limiting on Fault Frequency in Higher-Order DG SchemesSoft error rates are increasing as modern architectures require increasingly small features at low voltages. Due to the large number of components used in HPC architectures, these are particularly…Anne Reinarz, Jean-Matthieu Gallard, Michael Bader·Oct 16, 2018SaveLearn
Towards optimal high-order compact schemes for simulating compressible flowsWeighted compact nonlinear schemes (WCNS) [Deng and Zhang, JCP 165(2000): 22-44] were developed to improve the performance of the compact high-order nonlinear schemes (CNS) by utilizing the weighting…Huaibao Zhang, Fan Zhang, Chunguang Xu·Oct 16, 2018SaveLearn
Ehrenfest regularization of Hamiltonian systemsImagine a freely rotating rigid body. The body has three principal axes of rotation. It follows from mathematical analysis of the evolution equations that pure rotations around the major and minor…Michal Pavelka, Vaclav Klika, Miroslav Grmela·Oct 15, 2018SaveLearn
Variational Schemes and Geometric Simulations for a Hydrodynamic-Electrodynamic Model of Surface Plasmon PolaritonsA class of variational schemes for the hydrodynamic-electrodynamic model of lossless free-electron gas in a quasineutral background is developed for high-quality simulations of surface plasmon…Qiang Chen, Lifei Geng, Xiang Chen et al.·Oct 15, 2018SaveLearn