Imaginary time density functional calculation of ground states for second-row atoms using CWDVR approachWe have developed the Coulomb wave function discrete variable representation (CWDVR) method to solve the imaginary time dependent Kohn - Sham equation on the many - electronic second row atoms. The…D. Naranchimeg, L. Khenmedekh, G. Munkhsaikhan et al.·Feb 10, 2019SaveLearn
The application of the Lattice Boltzmann method to the one-dimensional blood flow dynamics in elastic vesselsThe one-dimensional nonlinear equations for the blood flow motion in distensible vessels are considered using the kinetic approach. It is shown that the Lattice Boltzmann (LB) model for non-ideal gas…Oleg Ilyin·Feb 9, 2019SaveLearn
Non-singular boundary integral methods for fluid mechanics applicationsA formulation of the boundary integral method for solving partial differential equations has been developed whereby the usual weakly singular integral and the Cauchy principal value integral can be…E. Klaseboer, Q. Sun, D. Y. C. Chan·Feb 9, 2019SaveLearn
Macroscopic Lattice Boltzmann Method for Shallow Water Equations (MacLABSWE)It is well known that there are two integral steps of streaming and collision in the lattice Boltzmann method (LBM). This concept has been changed by the author's recently proposed macroscopic…Jian Guo Zhou·Feb 8, 2019SaveLearn
A robust and accurate formulation of molecular and colloidal electrostaticsThis paper presents a re-formulation of the boundary integral method (BIM) for the Debye-Huckel model of molecular and colloidal electrostatics that removes the mathematical singularities that have…Q. Sun, E. Klaseboer, D. Y. C. Chan·Feb 8, 2019SaveLearn
Boundary regularised integral equation formulation of the Helmholtz equation in acousticsA boundary integral formulation for the solution of the Helmholtz equation is developed in which all traditional singular behaviour in the boundary integrals is removed analytically. The numerical…Q. Sun, E. Klaseboer, B. C. Khoo et al.·Feb 8, 2019SaveLearn
A new HLLD Riemann solver with Boris correction for reducing Alfvén speedA new Riemann solver is presented for the ideal magnetohydrodynamics (MHD) equations with the so-called Boris correction. The Boris correction is applied to reduce wave speeds, avoiding an extremely…Tomoaki Matsumoto, Takahiro Miyoshi, Shinsuke Takasao·Feb 7, 2019SaveLearn
A new dynamical core of the Global Environmental Multiscale (GEM) model with a height-based terrain-following vertical coordinateA new dynamical core of Environment and Climate Change Canada's Global Environmental Multiscale (GEM) atmospheric model is presented. Unlike the existing log-hydrostatic-pressure-type…Syed Zahid Husain, Claude Girard, Abdessamad Qaddouri et al.·Feb 7, 2019SaveLearn
Boundary regularized integral equation formulation (BRIEF) of Stokes flowSingle-phase Stokes flow problems with prescribed boundary conditions can be formulated in terms of a boundary regularized integral equation that is completely free of singularities that exist in the…Q. Sun, E. Klaseboer, B. C. Khoo et al.·Feb 7, 2019SaveLearn
DNS-aided explicitly filtered LESThe equations for LES are formally derived by low-pass filtering the NS equations with the effect of the small scales on the larger ones captured by a SGS model. However, it is known that the LES…H. Jane Bae, Adrián Lozano-Durán·Feb 7, 2019SaveLearn
N-, B-, P-, Al-, As-, Ga-graphdiyne/graphyne lattices: First-principles investigation of mechanical, optical and electronic propertiesGraphdiyne and graphyne are carbon-based two-dimensional (2D) porous atomic lattices, with outstanding physics and excellent application prospects for advanced technologies, like nanoelectronics and…B. Mortazavi, M. Shahrokhi, M. E. Madjet et al.·Feb 6, 2019SaveLearn
A classical field theory formulation for the numerical solution of time harmonic electromagnetic fieldsFinite element representations of Maxwell's equations pose unusual challenges inherent to the variational representation of the `curl-curl' equation for the fields. We present a variational…Alysson Gold, Sami Tantawi·Feb 5, 2019SaveLearn
A Multiscale Multisurface Constitutive Model for The Thermo-Plastic Behavior of PolyethyleneWe present a multiscale model bridging length and time scales from molecular to continuum levels with the objective of predicting the yield behavior of amorphous glassy polyethylene (PE).…N. Vu-Bac, P. Areias, T. Rabczuk·Feb 5, 2019SaveLearn
Path-tracing Monte Carlo Library for 3D Radiative Transfer in Highly Resolved Cloudy AtmospheresInteractions between clouds and radiation are at the root of many difficulties in numerically predicting future weather and climate and in retrieving the state of the atmosphere from remote sensing…Najda Villefranque, Fleur Couvreux, Richard Fournier et al.·Feb 4, 2019SaveLearn
Cuts for 3-D magnetic scalar potentials: visualizing unintuitive surfaces arising from trivial knotsA wealth of literature exists on computing and visualizing cuts for the magnetic scalar potential of a current carrying conductor via Finite Element Methods (FEM) and harmonic maps to the circle. By…Alex Stockrahm, Valtteri Lahtinen, Jari J. J. Kangas et al.·Feb 4, 2019SaveLearn
Dissipation and plastic deformation in collisions between metallic nanoparticlesCollisions between amorphous Fe nanoparticles were studied using molecular-dynamics simulation. For head-on collisions of nanoparticles with radii R = 1.4 nm, R = 5.2 nm, and R = 11 nm,…William C. Tucker, Adrienne R. Dove, Patrick K. Schelling·Feb 4, 2019SaveLearn
Eliminating the fictitious frequency problem in BEM solutions of the external Helmholtz equationThe problem of the fictitious frequency spectrum resulting from numerical implementations of the boundary element method for the exterior Helmholtz problem is revisited. When the ordinary 3D free…Evert Klaseboer, Florian D. E. Charlet, Boo-Cheong Khoo et al.·Feb 1, 2019SaveLearn
Parallel-in-time integration of Kinematic DynamosThe precise mechanisms responsible for the natural dynamos in the Earth and Sun are still not fully understood. Numerical simulations of natural dynamos are extremely computationally intensive, and…Andrew T. Clarke, Christopher J. Davies, Daniel Ruprecht et al.·Feb 1, 2019SaveLearn
A geometric multigrid library for quadtree/octree AMR grids coupled to MPI-AMRVACWe present an efficient MPI-parallel geometric multigrid library for quadtree (2D) or octree (3D) grids with adaptive refinement. Cartesian 2D/3D and cylindrical 2D geometries are supported, with…Jannis Teunissen, Rony Keppens·Jan 31, 2019SaveLearn
Uncertainty Quantification in Molecular Signals using Polynomial Chaos ExpansionMolecular signals are abundant in engineering and biological contexts, and undergo stochastic propagation in fluid dynamic channels. The received signal is sensitive to a variety of input and channel…Mahmoud Abbaszadeh, Giannis Moutsinas, Peter J. Thomas et al.·Jan 30, 2019SaveLearn
Modelling long-range interactions in multiscale simulations of ferromagnetic materialsAtomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of…Doghonay Arjmand, Mikhail Poluektov, Gunilla Kreiss·Jan 30, 2019SaveLearn
Machine-learning of atomic-scale properties based on physical principlesWe briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra…Michele Ceriotti, Michael J. Willatt, Gábor Csányi·Jan 30, 2019SaveLearn
A multi-material level set-based topology optimization of flexoelectric compositesWe present a computational design methodology for topology optimization of multi-material-based flexoelectric composites. The methodology extends our recently proposed design methodology for a single…Hamid Ghasemi, Harold S. Park, Timon Rabczuk·Jan 30, 2019SaveLearn
Finite size scaling for a first order transition where a continuous symmetry is broken: The spin-flop transition in the 3D XXZ Heisenberg antiferromagnetFinite size scaling for a first order phase transition where a continuous symmetry is broken is developed using an approximation of Gaussian probability distributions with a phenomenological…Jiahao Xu, Shan-Ho Tsai, D. P. Landau et al.·Jan 30, 2019SaveLearn
An open and parallel multiresolution framework using block-based adaptive gridsA numerical approach for solving evolutionary partial differential equations in two and three space dimensions on block-based adaptive grids is presented. The numerical discretization is based on…Mario Sroka, Thomas Engels, Philipp Krah et al.·Jan 29, 2019SaveLearn