A Multigroup Moment-Accelerated Deterministic Particle Solver for Time-dependent Thermal Radiative Transfer ProblemsWe propose an efficient, robust, Lagrangian (characteristic-based) transport solver for the time-dependent thermal radiative Transfer (TRT) applications within the context of a moment-accelerated…H. Park, L. Chacon, A. Matsekh et al.·Jan 16, 2019SaveLearn
HEP Software Foundation Community White Paper Working Group -- Conditions DataTo produce the best physics results, high energy physics experiments require access to calibration and other non-event data during event data processing. These conditions data are typically stored in…Paul Laycock, Marko Bracko, Marco Clemencic et al.·Jan 16, 2019SaveLearn
Computing cost-effective particle trajectories in numerically calculated incompressible fluids using geometric methodsWe present an novel algorithm for tracking massless solid particles in a divergence-free velocity field that is only available at discrete points in space and time such as those arising from a direct…Benjamin K Tapley·Jan 16, 2019SaveLearn
Scalable angular adaptivity for Boltzmann transportThis paper describes an angular adaptivity algorithm for Boltzmann transport applications which for the first time shows evidence of O(n) scaling in both runtime and memory usage, where…S. Dargaville, A. G. Buchan, R. P. Smedley-Stevenson et al.·Jan 15, 2019SaveLearn
Making the best of a bad situation: a multiscale approach to free energy calculationMany enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential in this reduced space…Michele Invernizzi, Michele Parrinello·Jan 14, 2019SaveLearn
Transferable MARTINI Model of Poly(ethylene Oxide)Motivated by the deficiencies of the previous MARTINI models of poly(ethylene oxide) (PEO), we present a new model featuring a high degree of transferability. The model is parametrized on (a) a set…Fabian Grunewald, Giulia Rossi, Alex H. de Vries et al.·Jan 14, 2019SaveLearn
Direct evaluation of the force constant matrix in quantum Monte CarloWe develop a formalism to directly evaluate the matrix of force constants within a Quantum Monte Carlo calculation. We utilize the matrix of force constants to accurately relax the positions of atoms…Yu Yang Fredrik Liu, Bartholomew Andrews, Gareth J. Conduit·Jan 14, 2019SaveLearn
Density functional perturbation theory within non-collinear magnetismWe extend the density functional perturbation theory formalism to the case of non-collinear magnetism. The main problem comes with the exchange-correlation (XC) potential derivatives, which are the…Fabio Ricci, Sergei Prokhorenko, Marc Torrent et al.·Jan 14, 2019SaveLearn
Introducing HIJING++: the Heavy Ion Monte Carlo Generator for the High-Luminosity LHC EraBeyond 2025 we will enter the High-Luminosity era of the LHC, right after the upgrades of the third Long Shutdown of the Large Hadron Collider (LHC). The ongoing state-of-the-art experimental…Gábor Bíró, Gergely Gábor Barnaföldi, Gábor Papp et al.·Jan 14, 2019SaveLearn
Coulomb excitations and decays in graphene-related systemsThe layered graphene systems exhibit the rich and unique excitation spectra arising from the electron-electron Coulomb interactions. The generalized tight-binding model is developed to cover the…Chiun-Yan Lin, Jhao-Ying Wu, Chih-Wei Chiu et al.·Jan 14, 2019SaveLearn
Deep learning for presumed probability density function modelsIn this work, we use ML techniques to develop presumed PDF models for large eddy simulations of reacting flows. The joint sub-filter PDF of mixture fraction and progress variable is modeled using…Marc T. Henry de Frahan, Shashank Yellapantula, Ryan King et al.·Jan 11, 2019SaveLearn
A Martini coarse-grained model of the calcein fluorescent dyeCalcein leakage assays are a standard experimental set-up for probing the extent of damage induced by external agents on synthetic lipid vesicles. The fluorescence signal associated with calcein…Sebastian Salassi, Federica Simonelli, Alessio Bartocci et al.·Jan 10, 2019SaveLearn
A New Method to Integrate Newtonian N-Body DynamicsIn this note we approach the classical, Newtonian, gravitational N-body problem by mean of a new, original numerical integration method. After a short summary of the fundamental characteristics of…V. Parisi, R. Capuzzo-Dolcetta·Jan 9, 2019SaveLearn
Accurate Configurational and Kinetic Statistics in Discrete-Time Langevin SystemsWe expand on the previously published Grønbech-Jensen Farago (GJF) thermostat, which is a thermodynamically sound variation on the Størmer-Verlet algorithm for simulating discrete-time Langevin…Lucas Frese Grønbech Jensen, Niels Grønbech-Jensen·Jan 9, 2019SaveLearn
Performance Analysis and Dynamic Evolution of Deep Convolutional Neural Network for Nonlinear Inverse ScatteringThe solution of nonlinear electromagnetic (EM) inverse scattering problems is typically hindered by several challenges such as ill-posedness, strong nonlinearity, and high computational costs.…Lianlin Li, Long Gang Wang, Fernando L. Teixeira·Jan 9, 2019SaveLearn
Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potentialMany rotational invariants for crystal structure representations have been used to describe the structure-property relationship by machine learning. The machine learning interatomic potential (MLIP)…Atsuto Seko, Atsushi Togo, Isao Tanaka·Jan 8, 2019SaveLearn
Simulation of Nonlinear Signal Propagation in Multimode Fibers on Multi-GPU SystemsMode-division multiplexing (MDM) is seen as a possible solution to satisfy the rising capacity demands of optical communication networks. To make MDM a success, fibers supporting the propagation of a…Marius Brehler, Malte Schirwon, Peter M. Krummrich et al.·Jan 7, 2019SaveLearn
Strain-tunable magnetic and electronic properties of monolayer CrI3Two-dimensional CrI3 has attracted much attention as it is reported to be a ferromagnetic semiconductor with the Curie temperature around 45K. By performing first-principles calculations, we find…Zewen Wu, Jin Yu, Shengjun Yuan·Jan 7, 2019SaveLearn
Efficient Field-Only Surface Integral Equations for ElectromagneticsIn a recent paper, Klaseboer et al. (IEEE Trans. Antennas Propag., vol. 65, no. 2, pp. 972-977, Feb. 2017) developed a surface integral formulation of electromagnetics that does not require working…Derek Y. C. Chan, Alex J. Yuffa, Evert Klaseboer et al.·Jan 6, 2019SaveLearn
Reliable and Explainable Machine Learning Methods for Accelerated Material DiscoveryMaterial scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and…Bhavya Kailkhura, Brian Gallagher, Sookyung Kim et al.·Jan 5, 2019SaveLearn
StructOpt: A modular materials structure optimization suite incorporating experimental data and simulated energiesStructOpt, an open-source structure optimization suite, applies genetic algorithm and particle swarm methods to obtain atomic structures that minimize an objective function. The objective function…Jason J. Maldonis, Zhongnan Xu, Zhewen Song et al.·Jan 5, 2019SaveLearn
Further studies on numerical instabilities of Godunov-type schemes for strong shocksIn this paper, continuous research is undertaken to explore the underlying mechanism of numerical shock instabilities of Godunov-type schemes for strong shocks. By conducting dissipation analysis of…Wenjia Xie, Zhengyu Tian, Ye Zhang et al.·Jan 4, 2019SaveLearn
DCA++: A software framework to solve correlated electron problems with modern quantum cluster methodsWe present the first open release of the DCA++ project, a high-performance research software framework to solve quantum many-body problems with cutting edge quantum cluster algorithms. DCA++…Urs R. Hähner, Gonzalo Alvarez, Thomas A. Maier et al.·Jan 4, 2019SaveLearn
Implicit Discontinuous Galerkin Method for the Boltzmann EquationAn implicit high-order discontinuous Galerkin (DG) method is developed to find steady-state solution of rarefied gas flow described by the Boltzmann equation with full collision operator. In the…Wei Su, Peng Wang, Yonghao Zhang et al.·Jan 4, 2019SaveLearn
A Bayesian approach to improving the Born approximation for inverse scattering with high contrast materialsTime harmonic inverse scattering using accurate forward models is often computationally expensive. On the other hand, the use of computationally efficient solvers, such as the Born approximation, may…Jari P. Kaipio, Tomi Huttunen, Teemu Luostari et al.·Jan 3, 2019SaveLearn