An L0L1-norm compressive sensing paradigm for the construction of sparse predictive lattice models using mixed integer quadratic programmingFirst-principles based lattice models allow the modeling of ab initio thermodynamics of crystalline mixtures for applications such as the construction of phase diagrams and the identification of…Wenxuan Huang, Alexander Urban, Penghao Xiao et al.·Jul 16, 2018SaveLearn
Atom2Vec: learning atoms for materials discoveryExciting advances have been made in artificial intelligence (AI) during the past decades. Among them, applications of machine learning (ML) and deep learning techniques brought human-competitive…Quan Zhou, Peizhe Tang, Shenxiu Liu et al.·Jul 15, 2018SaveLearn
Mesoscale modelling of soft flowing crystalsWe outline the main ideas behind the numerical modelling of soft-flowing crystals, with special attention to their application to microfluidic devices for the design of novel mesoscale porous…Andrea Montessori, Marco Lauricella, Sauro Succi·Jul 14, 2018SaveLearn
irbasis: Open-source database and software for intermediate-representation basis functions of imaginary-time Green's functionThe open-source library, irbasis, provides easy-to-use tools for two sets of orthogonal functions named intermediate representation (IR). The IR basis enables a compact representation of the…Naoya Chikano, Kazuyoshi Yoshimi, Junya Otsuki et al.·Jul 13, 2018SaveLearn
Ab initio studies of the ground and first excited states of the Sr-H2 and Yb-H2 complexesAccurate intermolecular potential-energy surfaces (IPESs) for the ground and first excited states of the Sr-H2 and Yb-H2 complexes were calculated. After an extensive methodological study, the…Hubert Cybulski·Jul 13, 2018SaveLearn
PolyPIC: the Polymorphic-Particle-in-Cell Method for Fluid-Kinetic CouplingParticle-in-Cell (PIC) methods are widely used computational tools for fluid and kinetic plasma modeling. While both the fluid and kinetic PIC approaches have been successfully used to target either…Stefano Markidis, Vyacheslav Olshevsky, Chaitanya Prasad Sishtla et al.·Jul 13, 2018SaveLearn
Machine learning enhanced global optimization by clustering local environments to enable bundled atomic energiesWe show how to speed up global optimization of molecular structures using machine learning methods. To represent the molecular structures we introduce the auto-bag feature vector that combines: i) a…Søren A. Meldgaard, Esben L. Kolsbjerg, Bjørk Hammer·Jul 12, 2018SaveLearn
Locality and Computational Reliability of Linear Response Calculations for Molecular SystemsBy performing a critical analysis of the fundamental equations of linear-response (LR) formalism in molecules, we explore the interplay between locality of the response density operator and numerical…Marco D'Alessandro, Luigi Genovese·Jul 12, 2018SaveLearn
Automatic Differentiation of a Finite-Volume-Based Transient Heat Conduction Code for Sensitivity AnalysisA general method for computing derivatives of solution fields and other simulation outputs, with respect to arbitrary input quantities, is proposed. The method of automatic differentiation is used to…Christopher T. DeGroot·Jul 12, 2018SaveLearn
Precursors of fluidisation in the creep response of a soft glassUsing extensive numerical simulations, we study the fluidisation process of dense amorphous materials subjected to an external shear stress, using a three-dimensional colloidal glass model. In order…Raffaela Cabriolu, Jürgen Horbach, Pinaki Chaudhuri et al.·Jul 11, 2018SaveLearn
GUIMesh: a tool to import STEP geometries into Geant4 via GDMLDetailed radiation analysis of instruments flown in space is critical to ensure mission safety, often requiring the use of state-of-the-art particle transport simulation tools. Geant4 is one of the…Marco Pinto, Patrícia Gonçalves·Jul 11, 2018SaveLearn
Fully-coupled pressure-based algorithm for compressible flows: linearisation and iterative solution strategiesThe impact of different linearisation and iterative solution strategies for fully-coupled pressure-based algorithms for compressible flows at all speeds is studied, with the aim of elucidating their…Fabian Denner·Jul 11, 2018SaveLearn
Multi-stage splitting integrators for sampling with modified Hamiltonian Monte Carlo methodsModified Hamiltonian Monte Carlo (MHMC) methods combine the ideas behind two popular sampling approaches: Hamiltonian Monte Carlo (HMC) and importance sampling. As in the HMC case, the bulk of the…Tijana Radivojević, Mario Fernández-Pendás, Jesús María Sanz-Serna et al.·Jul 10, 2018SaveLearn
Flexible Bond and Angle, FBA/epsilon model of waterWe propose a new flexible force field for water. The model in addition to the Lennard-Jones and electrostatic parameters, includes the flexibility of the OH bonds and angles. The parameters are…Raúl Fuentes-Azcatl, Marcia C. Barbosa·Jul 10, 2018SaveLearn
Machine Learning in High Energy Physics Community White PaperMachine learning has been applied to several problems in particle physics research, beginning with applications to high-level physics analysis in the 1990s and 2000s, followed by an explosion of…Kim Albertsson, Piero Altoe, Dustin Anderson et al.·Jul 8, 2018SaveLearn
On the use of circulant matrices for the stability analysis of recent weakly compressible SPH methodsIn this study, a linear stability analysis is performed for different Weakly Compressible Smooth Particle Hydrodynamics (WCSPH) methods on a 1D periodic domain describing an incompressible base flow.…Geoffroy Chaussonnet, Rainer Koch, Hans-Joerg Bauer·Jul 6, 2018SaveLearn
Tensor-Ring Decomposition with Index-SplittingTensor-ring decomposition of tensors plays a key role in various applications of tensor network representation in physics as well as in other fields. In most heuristic algorithms for the tensor-ring…Hyun-Yong Lee, Naoki Kawashima·Jul 6, 2018SaveLearn
Reproducibility, accuracy and performance of the Feltor code and library on parallel computer architecturesFeltor is a modular and free scientific software package. It allows developing platform independent code that runs on a variety of parallel computer architectures ranging from laptop CPUs to…Matthias Wiesenberger, Lukas Einkemmer, Markus Held et al.·Jul 5, 2018SaveLearn
Meshless method for solving radiative transfer problems in complex two-dimensional and three-dimensional geometriesA meshless method is presented to solve the radiative transfer equation in the even parity formulation of the discrete ordinates method in complex 2D and 3D geometries. Prediction results of…Cheng-An Wang, Hamou Sadat, Vital Le dez et al.·Jul 5, 2018SaveLearn
Expansion and fragmentation of liquid metal droplet by a short laser pulseWe report an experimental and numerical investigation of the fragmentation mechanisms of micrometer-sized metal droplet irradiated by ultrashort laser pulses. The results of the experiment show that…S. Yu. Grigoryev, B. V. Lakatosh, M. S. Krivokorytov et al.·Jul 5, 2018SaveLearn
Meshless Methods for Large Deformation ElastodynamicsMeshless methods are a promising candidate to reliably simulate materials undergoing large deformations. Unlike mesh based methods like the FEM, meshless methods are not limited in the amount of…Matthias Röthlin, Hagen Klippel, Konrad Wegener·Jul 5, 2018SaveLearn
An Efficient Algorithm for Automatic Structure Optimization in X-ray Standing-Wave ExperimentsX-ray standing-wave photoemission experiments involving multilayered samples are emerging as unique probes of the buried interfaces that are ubiquitous in current device and materials research. Such…Osman Karslıoğlu, Mathias Gehlmann, Juliane Müller et al.·Jul 4, 2018SaveLearn
Laplace Transform Integration of a Baroclinic ModelA time integration scheme based on the Laplace Transform (LT) has been implemented in a baroclinic primitive equation model. The LT scheme provides an attractive alternative to the popular…Eoghan Harney, Peter Lynch·Jul 4, 2018SaveLearn
An improved discretization of Schrodinger-like radial equationsA new discretization of the radial equations that appear in the solution of separable second order partial differential equations with some rotational symmetry (as the Schrodinger equation in a…Victor Laliena, Javier Campo·Jul 3, 2018SaveLearn
Minimal domain size necessary to simulate the field enhancement factor numerically with specified precisionIn the literature about field emission, finite elements and finite differences techniques are being increasingly employed to understand the local field enhancement factor (FEF) via numerical…Thiago A. de Assis, Fernando F. Dall'Agnol·Jul 3, 2018SaveLearn