A coupled finite-volume solver for numerical simulation of electrically-driven flowsThe accuracy and stability of implicit CFD codes are frequently impaired by the decoupling between variables, which can ultimately lead to numerical divergence. Coupled solvers, which solve all the…Francisco Pimenta, Manuel A. Alves·Mar 27, 2019SaveLearn
Efficient LBM on GPUs for dense moving objects using immersed boundary conditionThere exists an increasing interest for using immersed boundary methods (IBMs) (Peskin 2000) to model moving objects in computational fluid dynamics. Indeed, this approach is particularly efficient,…Joel Beny, Jonas Latt·Mar 27, 2019SaveLearn
DFT-FE -- A massively parallel adaptive finite-element code for large-scale density functional theory calculationsWe present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching 100,000 electrons) using Kohn-Sham density functional…Phani Motamarri, Sambit Das, Shiva Rudraraju et al.·Mar 26, 2019SaveLearn
Bayesian optimization for tuning and selecting hybrid-density functionalsThe accuracy of some density functional (DF) models, widely used in material science, depends on empirical or free parameters which are commonly tuned using reference physical properties. The optimal…Rodrigo A. Vargas-Hernández·Mar 26, 2019SaveLearn
On-node lattices construction using partial Gauss-Hermite quadrature for the lattice Boltzmann methodA concise theoretical framework, the partial Gauss-Hermite quadrature (pGHQ), is established for constructing on-node lattices of the lattice Boltzmann (LB) method under a Cartesian…Huanfeng Ye, Zecheng Gan, Bo Kuang et al.·Mar 26, 2019SaveLearn
On algebraic TVD-VOF methods for tracking material interfacesWe revisit simple algebraic VOF methods for advection of material interfaces based of the well established TVD paradigm. We show that greatly improved representation of contact discontinuities is…Sergio Pirozzoli, Simone Di Giorgio, Alessandro Iafrati·Mar 26, 2019SaveLearn
Large-scale quantum-dynamics with matrix product statesDynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques.…Alberto Baiardi, Markus Reiher·Mar 25, 2019SaveLearn
Adjoint characteristic decomposition of one-dimensional wavesAdjoint methods enable the accurate calculation of the sensitivities of a quantity of interest. The sensitivity is obtained by solving the adjoint system, which can be derived by continuous or…Luca Magri·Mar 25, 2019SaveLearn
Machine learning and the physical sciencesMachine learning encompasses a broad range of algorithms and modeling tools used for a vast array of data processing tasks, which has entered most scientific disciplines in recent years. We review in…Giuseppe Carleo, Ignacio Cirac, Kyle Cranmer et al.·Mar 25, 2019SaveLearn
A non-intrusive reduced-order modeling method using polynomial chaos expansionWe propose a non-intrusive reduced-order modeling method based on proper orthogonal decomposition (POD) and polynomial chaos expansion (PCE) for stochastic representations in uncertainty…Xiang Sun, Xiaomin Pan, Jung-Il Choi·Mar 25, 2019SaveLearn
Multimaterial Heat Flow VerificationMultimaterial heat diffusion can be a challenging numerical problem when the material boundaries are misaligned with the numerical grid. Even when the boundaries start out aligned, they typically…Robert L Singleton, Christopher M Malone, Cora L Brown·Mar 25, 2019SaveLearn
The road to accuracy: machine-learning-accelerated silicon ab initio simulationsAb initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense.…Michael Sluydts, Michiel Larmuseau, Johan Lauwaert et al.·Mar 25, 2019SaveLearn
A GPU-accelerated package for simulation of flow in nanoporous source rocks with many-body dissipative particle dynamicsMesoscopic simulations of hydrocarbon flow in source shales are challenging, in part due to the heterogeneous shale pores with sizes ranging from a few nanometers to a few micrometers. Additionally,…Yidong Xia, Ansel Blumers, Zhen Li et al.·Mar 25, 2019SaveLearn
Preconditioning the discrete dipole approximationThe discrete dipole approximation (DDA) is a popular numerical method for calculating the scattering properties of atmospheric ice crystals. The standard DDA formulation involves the uniform…Samuel P. Groth, Athanasios G. Polimeridis, Jacob K. White·Mar 23, 2019SaveLearn
Modeling meso-scale energy localization in shocked HMX, Part II: training machine-learned surrogate models for void shape and void-void interaction effectsSurrogate models for hotspot ignition and growth rates were presented in Part I, where the hotspots were formed by the collapse of single cylindrical voids. Such isolated cylindrical voids are…S. Roy, N. K. Rai, O. Sen et al.·Mar 21, 2019SaveLearn
A weakly compressible SPH method for violent multi-phase flows with high density ratioThe weakly compressible SPH (WCSPH) method is known suffering from low computational efficiency, or unnatural voids and unrealistic phase separation when it is applied to simulate highly violent…Massoud Rezavand, Chi Zhang, Xiangyu Hu·Mar 21, 2019SaveLearn
A high performance and portable all-Mach regime flow solver code with well-balanced gravity. Application to compressible convectionConvection is an important physical process in astrophysics well-studied using numerical simulations under the Boussinesq and/or anelastic approximations. However these approaches reach their limits…T. Padioleau, P. Tremblin, E. Audit et al.·Mar 21, 2019SaveLearn
Modeling of nonequilibrium surface growth by a limited mobility model with distributed diffusion lengthKinetic Monte-Carlo (KMC) simulations are a well-established numerical tool to investigate the time-dependent surface morphology in molecular beam epitaxy (MBE) experiments. In parallel, simplified…Thomas Martynec, Sabine H. L. Klapp·Mar 20, 2019SaveLearn
On exactly incompressible DG FEM pressure splitting schemes for the Navier-Stokes equationWe compare three iterative pressure correction schemes for solving the Navier-Stokes equations with a focus on exactly divergence free solution with higher order discontinuous Galerkin…Tormod Landet, Mikael Mortensen·Mar 20, 2019SaveLearn
A Generalized Solution Method for Parallelized Computation of the Three-dimensional Gravitational Potential on a Multi-patch grid in Spherical GeometryWe present a generalized algorithm based on a spherical harmonics expansion method for efficient computation of the three-dimensional gravitational potential on a multi-patch grid in spherical…Annop Wongwathanarat·Mar 20, 2019SaveLearn
Magnetic and Combined Field Integral Equations Based on the Quasi-Helmholtz ProjectorsBoundary integral equation methods for analyzing electromagnetic scattering phenomena typically suffer from several of the following problems: (i) ill-conditioning when the frequency is low; (ii)…Adrien Merlini, Yves Beghein, Kristof Cools et al.·Mar 19, 2019SaveLearn
Rotation matters - Direct numerical simulations of rectangular particles in suspensions at low to intermediate solid fractionOur ability to numerically model and understand the complex flow behavior of solid-bearing suspensions has increased significantly over the last couple of years, partly due to direct numerical…Zhipeng Qin, Kali Alison, Jenny Suckale·Mar 19, 2019SaveLearn
Conservative Discontinuous Galerkin Schemes for Nonlinear Fokker-Planck Collision OperatorsWe present a novel discontinuous Galerkin algorithm for the solution of a class of Fokker-Planck collision operators. These operators arise in many fields of physics, and our particular application…Ammar Hakim, M. Francisquez, J. Juno et al.·Mar 19, 2019SaveLearn
Exploratory numerical experiments with a macroscopic theory of interfacial interactionsPhenomenological theories of interfacial interactions have targeted terrestrial applications since long time and their exploitation has inspired our research programme to build up a macroscopic…Domenico Giordano, Pablo Solano-López, Josè Manuel Donoso·Mar 18, 2019SaveLearn
Symplectic integration with non-canonical quadrature for guiding-center orbits in magnetic confinement devicesWe study symplectic numerical integration of mechanical systems with a Hamiltonian specified in non-canonical coordinates and its application to guiding-center motion of charged plasma particles in…Christopher G. Albert, Sergei V. Kasilov, Winfried Kernbichler·Mar 16, 2019SaveLearn