Strategies to cure numerical shock instability in HLLEM Riemann solverThe HLLEM scheme is a popular contact and shear preserving approximate Riemann solver for cheap and accurate computation of high speed gasdynamical flows. Unfortunately this scheme is known to be…Sangeeth Simon, J. C. Mandal·Jun 7, 2018SaveLearn
An implicit kinetic scheme for multiscale heat transfer problem accounting for phonon dispersion and polarizationAn efficient implicit kinetic scheme is developed to solve the stationary phonon Boltzmann transport equation (BTE) based on the non-gray model including the phonon dispersion and polarization. Due…Chuang Zhang, Songze Chen, Zhaoli Guo·Jun 7, 2018SaveLearn
An improved Green's function algorithm applied to quantum transport in carbon nanotubesThe renormalization-decimation algorithm (RDA) of López Sancho et al. is used in quantum transport theory to calculate bulk and surface Green's functions. We derive an improved version of the RDA…Fabian Teichert, Andreas Zienert, Jörg Schuster et al.·Jun 6, 2018SaveLearn
The stochastic counterpart of conservation laws with heterogeneous conductivity fields: application to deterministic problems and uncertainty quantificationConservation laws in the form of elliptic and parabolic partial differential equations (PDEs) are fundamental to the modeling of many problems such as heat transfer and flow in porous media. Many of…Amir H. Delgoshaie, Peter W. Glynn, Patrick Jenny et al.·Jun 6, 2018SaveLearn
One-Center Nonrelativistic Integrals of Second Order for the NMR Shielding TensorThis work presents the analytical development of one-center nonrelativistic integrals of second order for the NMR (nuclear magnetic resonance) shielding tensor. The main difficulty in the analytical…B. Abouzaid, M. Essaouini, H. Safouhi·Jun 6, 2018SaveLearn
Helmholtz Decomposition and Boundary Element Method applied to Dynamic Linear Elastic ProblemsThe displacement field for three dimensional dynamic elasticity problems in the frequency domain can be decomposed into a sum of a longitudinal and a transversal part known as a Helmholtz…Evert Klaseboer, Qiang Sun, Derek Y. C. Chan·Jun 6, 2018SaveLearn
A dimensionally split Cartesian cut cell method for the compressible Navier-Stokes equationsWe present a dimensionally split method for computing solutions to the compressible Navier-Stokes equations on Cartesian cut cell meshes. The method is globally second order accurate in the L1 norm,…Nandan Gokhale, Nikos Nikiforakis, Rupert Klein·Jun 5, 2018SaveLearn
A new radial basis function collocation method based on the quasi-uniform nodes for 2D fractional wave equationWe mainly concerned with a decoupled fractional Laplacian wave equation in this paper. A new time-space domain radial basis function (RBF) collocation method is introduced to solve the fractional…Yiran Xu, Jingye Li, Guofei Pang et al.·Jun 5, 2018SaveLearn
Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projectsWe first briefly report on the status and recent achievements of the ELPA-AEO (Eigenvalue Solvers for Petaflop Applications - Algorithmic Extensions and Optimizations) and ESSEX II (Equipping Sparse…Andreas Alvermann, Achim Basermann, Hans-Joachim Bungartz et al.·Jun 4, 2018SaveLearn
A hybrid finite volume -- finite element method for bulk--surface coupled problemsThe paper develops a hybrid method for solving a system of advection--diffusion equations in a bulk domain coupled to advection--diffusion equations on an embedded surface. A monotone nonlinear…Alexey Y. Chernyshenko, Maxim A. Olshanskii, Yuri V. Vassilevski·Jun 4, 2018SaveLearn
Finite-size estimates of Kirkwood-Buff and similar integralsRecently, Krüger and Vlugt [Phys. Rev. E 97, 051301(R) (2018)] have proposed a method to approximate an improper integral ∫0∞ dr\, F(r), where F(r) is a given oscillatory…Andrés Santos·Jun 3, 2018SaveLearn
Machine learning materials physics: Surrogate optimization and multi-fidelity algorithms predict precipitate morphology in an alternative to phase field dynamicsMachine learning has been effective at detecting patterns and predicting the response of systems that behave free of natural laws. Examples include learning crowd dynamics, recommender systems and…Gregory Teichert, Krishna Garikipati·Jun 1, 2018SaveLearn
Nucleation on a sphere: the roles of curvature, confinement and ensembleBy combining Monte Carlo simulations and analytical models, we demonstrate and explain how the gas-to-liquid phase transition of colloidal systems confined to a spherical surface depends on the…Jack O. Law, Alex G. Wong, Halim Kusumatamja et al.·May 30, 2018SaveLearn
Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculationsWe describe an accurate and scalable implementation for the computation of molecular nuclear magnetic resonance shieldings, J-couplings, and magnetizabilities within nonrelativistic semilocal density…Raul Laasner, William Huhn, Johannes Colell et al.·May 30, 2018SaveLearn
Combining neural networks and signed particles to simulate quantum systems more efficiently, Part IIRecently the use of neural networks has been introduced in the context of the signed particle formulation of quantum mechanics to rapidly and reliably compute the Wigner kernel of any provided…Jean Michel Sellier, Jacob Leygonie, Gaetan Marceau Caron·May 29, 2018SaveLearn
Bernaise: A flexible framework for simulating two-phase electrohydrodynamic flows in complex domainsBernaise (Binary ElectRohydrodyNAmIc SolvEr) is a flexible high-level finite element solver of two-phase electrohydrodynamic flow in complex geometries. Two-phase flow with electrolytes is relevant…Gaute Linga, Asger Bolet, Joachim Mathiesen·May 29, 2018SaveLearn
Particle-based fluid dynamics: comparison of different BGK models and DSMC for hypersonic flowsThe Bhatnagar-Gross-Krook (BGK) model as well as its extensions (ellipsoidal statistical BGK, Shakhov BGK, unified BGK) are used in particle-based fluid dynamics and compared with the Direct…M. Pfeiffer·May 28, 2018SaveLearn
Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learningWe study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variables. The formal…Pavlo Golub, Sergei Manzhos·May 28, 2018SaveLearn
Machine learning for prediction of extreme statistics in modulation instabilityA central area of research in nonlinear science is the study of instabilities that drive the emergence of extreme events. Unfortunately, experimental techniques for measuring such phenomena often…Mikko Närhi, Lauri Salmela, Juha Toivonen et al.·May 28, 2018SaveLearn
Fast real-time time-dependent density functional theory calculations with the parallel transport gaugeReal-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation due to the fast…Weile Jia, Dong An, Lin-Wang Wang et al.·May 27, 2018SaveLearn
Swift GW beyond 10,000 electrons using fractured stochastic orbitalsWe introduce the concept of fractured stochastic orbitals (FSOs), short vectors that sample a small number of space points and enable an efficient stochastic sampling of any general function. As a…Vojtěch Vlček, Wenfei Li, Roi Baer et al.·May 26, 2018SaveLearn
Stress-stress fluctuation formula for elastic constants in the NPT ensembleSeveral fluctuation formulas are available for calculating elastic constants from equilibrium correlation functions in computer simulations, but the ones available for simulations at constant…Dominik Lips, Philipp Maass·May 26, 2018SaveLearn
A Monte Carlo method for solving the NEGF equations for electron transportWe derive, by introducing restrictions to the lesser self energy, a Monte Carlo scheme that solves the NEGF equations for electron transport. In doing so we formally prove that the Monte Carlo…Lars Musland, Espen Flage-Larsen, Joakim Bergli·May 25, 2018SaveLearn
Metastable transitions in inertial Langevin systems: what can be different from the overdamped case?Metastable transitions in Langevin dynamics can exhibit rich behaviors that are markedly different from its overdamped limit. In addition to local alterations of the transition path geometry, more…Andre Souza, Molei Tao·May 25, 2018SaveLearn
Effective medium description of the resonant elastic-wave response at the periodically-uneven boundary of a half-spaceA periodically-uneven (in one horizontal direction) stress-free boundary covering a linear, isotropic, homogeneous, lossless solid half space is submitted to a vertically-propagating shear-horizontal…Armand Wirgin·May 24, 2018SaveLearn