PySPH: a Python-based framework for smoothed particle hydrodynamicsPySPH is an open-source, Python-based, framework for particle methods in general and Smoothed Particle Hydrodynamics (SPH) in particular. PySPH allows a user to define a complete SPH simulation using…Prabhu Ramachandran, Aditya Bhosale, Kunal Puri et al.·Sep 10, 2019SaveLearn
Exact and Locally Implicit Source Term Solvers for Multifluid-Maxwell SystemsRecently, a family of models that couple multifluid systems to the full Maxwell equations draw a lot of attention in laboratory, space, and astrophysical plasma modeling. These models are more…Liang Wang, Ammar Hakim, Jonathan Ng et al.·Sep 9, 2019SaveLearn
Neural network interpolation of exchange-correlation functionalDensity functional theory (DFT) is one of the most widely used tools to solve the many-body Schrodinger equation. The core uncertainty inside DFT theory is the exchange-correlation (XC) functional,…Alexander Ryabov, Iskander Akhatov, Petr Zhilyaev·Sep 9, 2019SaveLearn
Central Moment Lattice Boltzmann Method using a Pressure-based Formulation for Multiphase Flows at High Density Ratios and including Effects of Surface Tension and Marangoni StressesSimulation of multiphase flows require coupled capturing or tracking of the interfaces in conjunction with the solution of fluid motion often occurring at multiple scales. We will present unified…Farzaneh Hajabdollahi, Kannan Premnath, Samuel W. J. Welch·Sep 9, 2019SaveLearn
A Fast Chebyshev Spectral Method for Nonlinear Fourier TransformIn this letter, we present a fast and well-conditioned spectral method based on the Chebyshev polynomials for computing the continuous part of the nonlinear Fourier spectrum. The algorithm achieves a…Vishal Vaibhav·Sep 9, 2019SaveLearn
First-principles study of 3d transition metal atom adsorption onto graphene: the role of the extended line defectA type of line defect (LD) composed of alternate squares and octagons (4-8) as the basic unit is currently an experimentally available topological defect in graphene lattice, which brings some…Zhaoyong Guan, Shuang Ni, Shuanglin Hu·Sep 8, 2019SaveLearn
Hydrodynamic coupling for particle-based solvent-free membrane modelsThe great challenge with biological membrane systems is the wide range of scales involved, from nanometers and picoseconds for individual lipids, to the micrometers and beyond millisecond for…Mohsen Sadeghi, Frank Noé·Sep 6, 2019SaveLearn
Macrospin analysis of RF excitations within fully perpendicular magnetic tunnel junctions with second order easy-axis magnetic anisotropy contributionThe conditions of field and voltage for inducing steady state excitations in fully perpendicular magnetic tunnel junctions (pMTJs), adapted for memory applications, were numerically investigated by…Alexandru Atitoaie, Ioana Firastrau, Liliana D. Buda-Prejbeanu et al.·Sep 6, 2019SaveLearn
Computational analysis of transport in three-dimensional heterogeneous materialsPorous and heterogeneous materials are found in many applications from composites, membranes, chemical reactors, and other engineered materials to biological matter and natural subsurface structures.…Gianluca Boccardo, Eleonora Crevacore, Alberto Passalacqua et al.·Sep 6, 2019SaveLearn
Efficient unitary method for simulation of driven quantum dot systemsDensity matrices evolved according the von Neumann equation are commonly used to simulate the dynamics of driven quantum systems. However, computational methods using density matrices are often too…Spenser Talkington, HongWen Jiang·Sep 5, 2019SaveLearn
Low-rank representation of tensor network operators with long-range pairwise interactionsTensor network operators, such as the matrix product operator (MPO) and the projected entangled-pair operator (PEPO), can provide efficient representation of certain linear operators in high…Lin Lin, Yu Tong·Sep 5, 2019SaveLearn
PFLOTRAN-SIP: A PFLOTRAN Module for Simulating Spectral-Induced Polarization of Electrical Impedance DataSpectral induced polarization (SIP) is a non-intrusive geophysical method that is widely used to detect sulfide minerals, clay minerals, metallic objects, municipal wastes, hydrocarbons, and salinity…B. Ahmmed, M. K. Mudunuru, S. Karra et al.·Sep 4, 2019SaveLearn
2D Nondirect Product Discrete Variable Representation for Schrödinger Equation with Nonseparable Angular VariablesWe develop a nondirect product discrete variable representation (npDVR) for treating quantum dynamical problems which involve nonseparable angular variables. The npDVR basis is constructed on…Sara Shadmehri, Shahpoor Saeidian, Vladimir S. Melezhik·Sep 4, 2019SaveLearn
Benchmarking of a preliminary MFiX-Exa codeMFiX-Exa is a new code being actively developed at Lawrence Berkeley National Laboratory and the National Energy Technology Laboratory as part of the U.S. Department of Energy's Exascale…William D. Fullmer, Ann S. Almgren, Michele Rosso et al.·Sep 4, 2019SaveLearn
Speeding up the ab initio diffusion Monte Carlo by a smart lattice regularizationOne of the most significant drawbacks of the all-electron ab initio diffusion Monte Carlo (DMC) is that its computational cost drastically increases with the atomic number (Z), which typically…Kousuke Nakano, Ryo Maezono, Sandro Sorella·Sep 4, 2019SaveLearn
Ray Effect in Rarefied Flow SimulationRay effect usually appears in the radiative transfer when using discrete ordinates method (DOM) in the simulations. The cause and remedy for the ray effect have been intensively investigated in the…Yajun Zhu, Chengwen Zhong, Kun Xu·Sep 4, 2019SaveLearn
Enforcing Analytic Constraints in Neural-Networks Emulating Physical SystemsNeural networks can emulate nonlinear physical systems with high accuracy, yet they may produce physically-inconsistent results when violating fundamental constraints. Here, we introduce a systematic…Tom Beucler, Michael Pritchard, Stephan Rasp et al.·Sep 3, 2019SaveLearn
Thermodynamic stability of droplets, bubbles and thick films in open and closed poresA fluid in a pore can form diverse heterogeneous structures. We combine a capillary description with the cubic-plus-association equation of state to study the thermodynamic stability of droplets,…Magnus Aa. Gjennestad, Øivind Wilhelmsen·Sep 3, 2019SaveLearn
Computing an orthonormal basis of symmetric or antisymmetric hyperspherical harmonicsA numerical method to build an orthonormal basis of properly symmetrized hyperspherical harmonic functions is developed. As a part of it, refined algorithms for calculating the transformation…Jérémy Dohet-Eraly, Michele Viviani·Sep 2, 2019SaveLearn
Automated high-throughput WannierisationMaximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build…Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo et al.·Sep 1, 2019SaveLearn
Effective modelling of adsorption monolayers built of complex moleculesRandom sequential adsorption algorithm is a popular tool for modelling structure of monolayers built in irreversible adsorption experiments. However, this algorithm becomes very inefficient when the…Michał Cieśla·Aug 31, 2019SaveLearn
Warm dense matter simulation via electron temperature dependent deep potential molecular dynamicsSimulating warm dense matter that undergoes a wide range of temperatures and densities is challenging. Predictive theoretical models, such as quantum-mechanics-based first-principles molecular…Yuzhi Zhang, Chang Gao, Linfeng Zhang et al.·Aug 31, 2019SaveLearn
A semi-analytical approach for the characterization of ordered 3D nano structures using grazing-incidence X-ray fluorescenceFollowing the recent demonstration of grazing-incidence X-ray fluorescence (GIXRF) based characterization of the 3D atomic distribution of different elements and dimensional parameters of periodic…K. V. Nikolaev, V. Soltwisch, P. Hoenicke et al.·Aug 30, 2019SaveLearn
Method of Distributions for Systems with Stochastic ForcingThe method of distributions is developed for systems that are governed by hyperbolic conservation laws with stochastic forcing. The method yields a deterministic equation for the cumulative density…Rik J. L. Rutjens, Gustaaf B. Jacobs, Daniel M. Tartakovsky·Aug 30, 2019SaveLearn
An extended charge-current formulation of the electromagnetic transmission problemA boundary integral equation formulation is presented for the electromagnetic transmission problem where an incident electromagnetic wave is scattered from a bounded dielectric object. The…Johan Helsing, Anders Karlsson·Aug 29, 2019SaveLearn