Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing UnitsWe present an implementation of phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) utilizing graphical processing units (GPUs). The AFQMC method is recast in terms of matrix operations which…James Shee, Evan J. Arthur, Shiwei Zhang et al.·Apr 10, 2018SaveLearn
HEP Software Foundation Community White Paper Working Group - Data Analysis and InterpretationAt the heart of experimental high energy physics (HEP) is the development of facilities and instrumentation that provide sensitivity to new phenomena. Our understanding of nature at its most…Lothar Bauerdick, Riccardo Maria Bianchi, Brian Bockelman et al.·Apr 9, 2018SaveLearn
AstroEBSD: exploring new space in pattern indexing with methods launched from an astronomical approachElectron backscatter diffraction (EBSD) is a technique used to measure crystallographic features in the scanning electron microscope. The technique is highly automated and readily accessible in many…Thomas Benjamin Britton, Vivian Tong, Jim Hickey et al.·Apr 7, 2018SaveLearn
Numerical evidence of electron hydrodynamic whirlpools in graphene samplesWe present an extension of recent relativistic Lattice Boltzmann methods based on Gaussian quadratures for the study of fluids in (2+1) dimensions. The new method is applied to the analysis of…A. Gabbana, M. Mendoza, S. Succi et al.·Apr 6, 2018SaveLearn
Automatic Selection of Atomic Fingerprints and Reference Configurations for Machine-Learning PotentialsMachine learning of atomic-scale properties is revolutionizing molecular modelling, making it possible to evaluate inter-atomic potentials with first-principles accuracy, at a fraction of the costs.…Giulio Imbalzano, Andrea Anelli, Daniele Giofr é et al.·Apr 6, 2018SaveLearn
A novel approach to rigid spheroid models in viscous flows using operator splitting methodsCalculating cost-effective solutions to particle dynamics in viscous flows is an important problem in many areas of industry and nature. We implement a second-order symmetric splitting method on the…Benjamin Tapley, Elena Celledoni, Brynjulf Owren et al.·Apr 6, 2018SaveLearn
Effective lattice Hamiltonian for monolayer tin disulphide: tailoring electronic structure with electric and magnetic fieldsThe electronic properties of monolayer tin dulsulphide (ML-SnS2), a recently synthesized metal dichalcogenide, are studied by a combination of first-principles calculations and tight-binding (TB)…Jin Yu, Edo van Veen, Mikhail I. Katsnelson et al.·Apr 5, 2018SaveLearn
On the simulation of the seismic energy transmission mechanismsIn recent years, considerable attention has been paid to research and development methods able to assess the seismic energy propagation on the territory. The seismic energy propagation is strongly…Giulio Zuccaro, Daniela De Gregorio, Magdalini Titirla et al.·Apr 5, 2018SaveLearn
Wide Ranging Equation of State with Tartarus: a Hybrid Green's Function/Orbital based Average Atom CodeAverage atom models are widely used to make equation of state tables and for calculating other properties of materials over a wide range of conditions, from zero temperature isolated atom to fully…C. E. Starrett, N. M. Gill, T. Sjostrom et al.·Apr 4, 2018SaveLearn
Solving Lubrication Problems at the Nanometer ScaleLubrication problems at lengthscales for which the traditional Navier-Stokes description fails can be solved using a modified Reynolds lubrication equation that is based on the following two…Nisha Chandramoorthy, Nicolas G. Hadjiconstantinou·Apr 4, 2018SaveLearn
SALMON: Scalable Ab-initio Light-Matter simulator for Optics and NanoscienceSALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience, http://salmon-tddft.jp) is a software package for the simulation of electron dynamics and optical properties of…Masashi Noda, Shunsuke A. Sato, Yuta Hirokawa et al.·Apr 4, 2018SaveLearn
Connecting discrete and continuum dislocation mechanics: a non-singular spectral frameworkIn this paper, we present an improved framework of the spectral-based Discrete Dislocation Dynamics (DDD) approach introduced in [1,2], that establishes a direct connection with the continuum Field…Nicolas Bertin·Apr 3, 2018SaveLearn
Efficient and accurate analysis of photon density of states for two-dimensional photonic crystals with omnidirectional light propagationOmnidirectional light propagation in two-dimensional (2D) photonic crystals (PCs) has been investigated by extending the formerly developed 2D finite element analysis (FEA) of in-plane light…Ruei-Fu Jao, Ming-Chieh Lin·Apr 1, 2018SaveLearn
Conformational Control of Mechanical NetworksUnderstanding conformational change is crucial for programming and controlling the function of many mechanical systems such as allosteric enzymes and tunable metamaterials. Of particular interest is…Jason Z. Kim, Zhixin Lu, Steven H. Strogatz et al.·Mar 31, 2018SaveLearn
Numerical simulation of a temporary repository of radioactive materialThe use of computer simulations techniques is an advantageous tool in order to evaluate and select the most appropriated site for radionuclides confinement. Modelling different scenarios allow to…E. de la Cruz-Sánchez, J. Klapp, E. Mayoral-Villa et al.·Mar 31, 2018SaveLearn
Prediction of Stable Ground-State Uranium Nitrides at Ambient and High PressuresUranium nitrides have been the subject of intense research owing to their potential applications as advanced nuclear fuels. However, the phase diagram of the U-N system at low temperature and high…Dawei Zhou, JiaHui Yu, Chunying Pu et al.·Mar 31, 2018SaveLearn
Boosting Material Modeling Using Game Tree SearchWe demonstrate a heuristic optimization algorithm based on the game tree search for multi-component materials design. The algorithm searches for the largest spin polarization of seven-component…Ryohto Sawada, Yuma Iwasaki, Masahiko Ishida·Mar 30, 2018SaveLearn
Matlab code for Lyapunov exponents of fractional order systemsIn this paper the Benettin-Wolf algorithm to determine all Lyapunov exponents for a class of fractional-order systems modeled by Caputo's derivative and the corresponding Matlab code are…Marius-F. Danca, Nikolay Kuznetsov·Mar 29, 2018SaveLearn
Analytical Models for Particle Diffusion and Flow in a Horizontal Cylinder with a Vertical ForceThis paper considers particle propagation in a cylindrical molecular communication channel, e.g. a simplified model of a blood vessel. Emitted particles are influenced by diffusion, flow, and a…Maximilian Schäfer, Wayan Wicke, Rudolf Rabenstein et al.·Mar 28, 2018SaveLearn
Streamline integration as a method for structured grid generation in X-point geometryWe investigate structured grids aligned to the contours of a two-dimensional flux-function with an X-point (saddle point). Our theoretical analysis finds that orthogonal grids exist if and only if…M. Wiesenberger, M. Held, L. Einkemmer et al.·Mar 28, 2018SaveLearn
A five-equation model for the simulation of miscible and viscous compressible fluidsTypical multispecies compressible Navier-Stokes computations employ conservative equations for mass fraction transport. Upwind discretisations of these governing equations produce spurious pressure…Ben Thornber, Michael Groom, David Youngs·Mar 28, 2018SaveLearn
Magnus integrators on multicore CPUs and GPUsIn the present paper we consider numerical methods to solve the discrete Schrödinger equation with a time dependent Hamiltonian (motivated by problems encountered in the study of spin systems). We…N. Auer, L. Einkemmer, P. Kandolf et al.·Mar 28, 2018SaveLearn
Coarse grid projection methodology: A partial mesh refinement tool for incompressible flow simulationsWe discuss Coarse Grid Projection (CGP) methodology as a guide for partial mesh refinement of incompressible flow computations for the first time. Based on it, if for a given spatial resolution the…Ali Kashefi·Mar 27, 2018SaveLearn
Numerical generation of vector potentials from specified magnetic fieldsMany codes have been developed to study highly relativistic, magnetized flows around and inside compact objects. Depending on the adopted formalism, some of these codes evolve the vector potential…Zachary J. Silberman, Thomas R. Adams, Joshua A. Faber et al.·Mar 27, 2018SaveLearn
Efficient space virtualisation for Hoshen--Kopelman algorithmIn this paper the efficient space virtualisation for Hoshen--Kopelman algorithm is presented. We observe minimal parallel overhead during computations, due to negligible communication costs. The…M. Kotwica, P. Gronek, K. Malarz·Mar 26, 2018SaveLearn