UKRmol+: a suite for modelling of electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix methodUKRmol+ is a new implementation of the UK R-matrix electron-molecule scattering code. Key features of the implementation are the use of quantum chemistry codes such as Molpro to provide target…Zdeněk Mašín, Jakub Benda, Jimena D. Gorfinkiel et al.·Aug 8, 2019SaveLearn
A Unified Approach for Deriving Optimal Finite DifferencesA unified approach to derive optimal finite differences is presented which combines three critical elements for numerical performance especially for multi-scale physical problems, namely, order of…Komal Kumari, Raktim Bhattacharya, Diego A. Donzis·Aug 8, 2019SaveLearn
A distributed active subspace method for scalable surrogate modeling of function valued outputsWe present a distributed active subspace method for training surrogate models of complex physical processes with high-dimensional inputs and function valued outputs. Specifically, we represent the…Hayley Guy, Alen Alexanderian, Meilin Yu·Aug 7, 2019SaveLearn
Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionalsA recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with…Susi Lehtola·Aug 7, 2019SaveLearn
Advection improves homogenized models of continuum diffusion in one-dimensional heterogeneous mediaWe propose an alternative method for one-dimensional continuum diffusion models with spatially variable (heterogeneous) diffusivity. Our method, which extends recent work on stochastic diffusion,…Elliot J. Carr·Aug 7, 2019SaveLearn
Cloaking in-plane elastic waves with swiss rollsWe propose a design of cylindrical elastic cloak for coupled in-plane shear waves consisting of concentric layers of sub-wavelength resonant stress-free inclusions shaped as swiss-rolls. The scaling…Younes Achaoui, Andre Diatta, Muamer Kadic et al.·Aug 7, 2019SaveLearn
A L2-norm regularized incremental-stencil WENO scheme for compressible flowsFor the simulation of compressible flow with a broadband of length scales and discontinuities, the WENO schemes using incremental stencil sizes other than uniform ones are promising for more…Yujie Zhu, Xiangyu Hu·Aug 7, 2019SaveLearn
A physics-informed reinforcement learning approach for the interfacial area transport in two-phase flowThe prediction of interfacial structure in two-phase flow systems is difficult and challenging. In this paper, a novel physics-informed reinforcement learning-aided framework (PIRLF) for the…Zhuoran Dang, Mamoru Ishii·Aug 6, 2019SaveLearn
Gyrokinetic Simulations on Many- and Multi-core Architectures with the Global Electromagnetic Particle-In-Cell Code ORB5Gyrokinetic codes in plasma physics need outstanding computational resources to solve increasingly complex problems, requiring the effective exploitation of cutting-edge HPC architectures. This paper…Noé Ohana, Claudio Gheller, Emmanuel Lanti et al.·Aug 6, 2019SaveLearn
Efficient construction of many-body Fock states having the lowest energiesTo perform efficient many-body calculations in the framework of the exact diagonalization of the Hamiltonian one needs an appropriately tailored Fock basis built from the single-particle orbitals.…Andrzej Chrostowski, Tomasz Sowiński·Aug 6, 2019SaveLearn
Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPSIn atomistic simulations, pseudo-dynamics relaxation schemes often exhibit better performance and accuracy in finding local minima than line-search-based descent algorithms like steepest descent or…Julien Guénolé, Wolfram G. Nöhring, Aviral Vaid et al.·Aug 6, 2019SaveLearn
Assessing and Improving Machine Learning Model Predictions of Polymer Glass Transition TemperaturesThe success of the Materials Genome Initiative has led to opportunities for data-driven approaches for materials discovery. The recent development of Polymer Genome (PG), which is a machine learning…Manav Ramprasad, Chiho Kim·Aug 6, 2019SaveLearn
Predicting physical properties of alkanes with neural networksWe train artificial neural networks to predict the physical properties of linear, single branched, and double branched alkanes. These neural networks can be trained from fragmented data, which…Pavao Santak, Gareth Conduit·Aug 6, 2019SaveLearn
Monodisperse gas-solid mixtures with intense interphase interaction in two-fluid Smoothed Particle HydrodynamicsSimulations of gas-solid mixtures are used in many scientific and industrial applications. Two-Fluid Smoothed Particle Hydrodynamics (TFSPH) is an approach when gas and solids are simulated with…Olga Stoyanovskaya, Tatiana Glushko, Valery Snytnikov et al.·Aug 5, 2019SaveLearn
Parallel simulation of two--dimensional Ising models using Probabilistic Cellular AutomataWe perform a numerical investigation of the shaken dynamics, a parallel Markovian dynamics for spin systems with local interaction and whose transition probabilities depend on two parameters,…Roberto D'Autilia, Louis Nantenaina Andrianaivo, Alessio Troiani·Aug 5, 2019SaveLearn
Discontinuous Galerkin schemes for a class of Hamiltonian evolution equations with applications to plasma fluid and kinetic problemsIn this paper we present energy-conserving, mixed discontinuous Galerkin (DG) and continuous Galerkin (CG) schemes for the solution of a broad class of physical systems described by Hamiltonian…A. Hakim, G. Hammett, E. Shi et al.·Aug 5, 2019SaveLearn
Model reduction for coupled free flow over porous media: a hybrid dimensional pore network model approachModeling coupled systems of free flow adjacent to a porous medium by means of fully resolved Navier-Stokes equations is limited by the immense computational cost and is thus only feasible for…Kilian Weishaupt, Alexandros Terzis, Ioannis Zarikos et al.·Aug 5, 2019SaveLearn
Atomistic and mean-field estimates of effective stiffness tensor of nanocrystalline materials of cubic symmetryAnisotropic core-shell model of a nano-grained polycrystal, proposed recently for nanocrystalline copper, is applied to estimate elastic effective properties for a set of crystals of cubic symmetry.…Katarzyna Kowalczyk-Gajewska, Marcin Maździarz·Aug 5, 2019SaveLearn
Scaling-up Simulations of Diffusion in Microporous MaterialsWe introduce and demonstrate the coarse-graining of static and dynamical properties of host-guest systems constituted by methane in two different microporous materials. The reference systems are…Giovanni Pireddu, Federico G. Pazzona, Pierfranco Demontis et al.·Aug 2, 2019SaveLearn
A gPAV-Based Unconditionally Energy-Stable Scheme for Incompressible Flows with Outflow/Open BoundariesWe present an unconditionally energy-stable scheme for approximating the incompressible Navier-Stokes equations on domains with outflow/open boundaries. The scheme combines the generalized Positive…L. Lin, X. Liu, S. Dong·Aug 1, 2019SaveLearn
Argon Simulations with EM3, a New Modular Molecular Mechanics ProgramArgon molecular dynamics (MD) simulations are performed with a newly developed MD program, Easy M(1)odular M(2)olecular M(3)echanics (EM3). The program was developed in an object-oriented fashion…Andrew Rohskopf·Aug 1, 2019SaveLearn
Rapid Generation of Optimal Generalized Monkhorst-Pack GridsComputational modeling of the properties of crystalline materials has become an increasingly important aspect of materials research, consuming hundreds of millions of CPU-hours at scientific…Yunzhe Wang, Pandu Wisesa, Adarsh Balasubramanian et al.·Jul 31, 2019SaveLearn
AtomREM: Non-empirical seeker of the minimum energy escape paths on many-dimensional potential landscapes without coarse grainingRecently a non-empirical stochastic walker algorithm has been developed to search for the minimum-energy escape paths (MEP) from the minima of the potential surface [J. Phys. Soc. Jpn. 87, 063801…Yuri S. Nagornov, Ryosuke Akashi·Jul 31, 2019SaveLearn
Direct simulation of second sound in graphene by solving the phonon Boltzmann equation via a multiscale schemeThe direct simulation of the dynamics of second sound in graphitic materials remains a challenging task due to lack of methodology for solving the phonon Boltzmann equation in such a stiff…Xiao-Ping Luo, Yang-Yu Guo, Mo-Ran Wang et al.·Jul 31, 2019SaveLearn
On Learning Hamiltonian Systems from DataConcise, accurate descriptions of physical systems through their conserved quantities abound in the natural sciences. In data science, however, current research often focuses on regression problems,…Tom Bertalan, Felix Dietrich, Igor Mezić et al.·Jul 30, 2019SaveLearn