Gaussian Lattice Boltzmann method and its applications to rarefied flowsA novel discretization approach for the Bhatnager-Gross-Krook (BGK) kinetic equation is proposed. An hierarchy of LB models starting from D1Q3 model with increasing number of velocities converging…Oleg Ilyin·May 11, 2019SaveLearn
p-Multigrid matrix-free discontinuous Galerkin solution strategies for the under-resolved simulation of incompressible turbulent flowsIn recent years several research efforts focused on the development of high-order discontinuous Galerkin (dG) methods for scale resolving simulations of turbulent flows. Nevertheless, in the context…Matteo Franciolini, Lorenzo Botti, Alessandro Colombo et al.·May 11, 2019SaveLearn
Spectral Reconstruction with Deep Neural NetworksWe explore artificial neural networks as a tool for the reconstruction of spectral functions from imaginary time Green's functions, a classic ill-conditioned inverse problem. Our ansatz is based…Lukas Kades, Jan M. Pawlowski, Alexander Rothkopf et al.·May 10, 2019SaveLearn
Fast electrostatic solvers for kinetic Monte Carlo simulationsKinetic Monte Carlo (KMC) is an important computational tool in physics and chemistry. In contrast to standard Monte Carlo, KMC permits the description of time dependent dynamical processes and is…William Robert Saunders, James Grant, Eike Hermann Müller et al.·May 10, 2019SaveLearn
Overcoming Limitations of GPGPU-Computing in Scientific ApplicationsThe performance of discrete general purpose graphics processing units (GPGPUs) has been improving at a rapid pace. The PCIe interconnect that controls the communication of data between the system…Connor Kenyon, Glenn Volkema, Gaurav Khanna·May 10, 2019SaveLearn
Diverse quantization phenomena in AA bilayer siliceneThe rich magneto-electronic properties of AA-bottom-top (bt) bilayer silicene are investigated using a generalized tight-binding model. The electronic structure exhibits two pairs of oscillatory…Po-Hsin Shih, Thi-Nga Do, Godfrey Gumbs et al.·May 10, 2019SaveLearn
A Deep Learning Model for Atomic Structures Prediction Using X-ray Absorption Spectroscopic DataA deep neural network (DNN) model consisting of two hidden layers was proposed for predicting the immediate environments of specific atoms based on X-ray absorption near-edge spectra (XANES). The…Liang Li, Mindren Lu, Maria K. Y. Chan·May 10, 2019SaveLearn
An accelerated sharp-interface method for multiphase flows simulationsIn this work, we develop an accelerated sharp-interface method based on (Hu et al., JCP, 2006) and (Luo et al., JCP, 2015) for multiphase flows simulations. Traditional multiphase simulation methods…Tian Long, Jinsheng Cai, Shucheng Pan·May 10, 2019SaveLearn
Generalizing the Method of Images for Complex Boundary Conditions : Application on the LHC Beam ScreenThis paper seeks to show that the beam screen of the LHC has an important effect on the electric field of the LHC beam, a few tens of sigmas away from its center. To do so, we develop two new methods…Philippe Belanger·May 9, 2019SaveLearn
Computing the Self-Consistent Field in Kohn-Sham Density Functional TheoryA new framework is presented for evaluating the performance of self-consistent field methods in Kohn-Sham density functional theory. The aims of this work are two-fold. First, we explore the…Nick Woods, Phil Hasnip, Mike Payne·May 9, 2019SaveLearn
Comparisons of Two Reduced-Order Models for Linearized Unsteady Aerodynamic IdentificationThis paper compares the performance of two unsteady aerodynamic reduced-order models (ROMs), namely linear Volterra series and the autoregressive with exogenous input (ARX) model, on modeling…Jiaqing Kou, Weiwei Zhang·May 8, 2019SaveLearn
Diverse quantization phenomena in layered materialsThe diverse quantization phenomena in 2D condensed-matter systems, being due to a uniform perpendicular magnetic field and the geometry-created lattice symmetries, are the focuses of this book. They…Chiun-Yan Lin, Thi-Nga Do, Jhao-Ying Wu et al.·May 8, 2019SaveLearn
Stabilized energy factorization approach for Allen-Cahn equation with logarithmic Flory-Huggins potentialThe Allen--Cahn equation is one of fundamental equations of phase-field models, while the logarithmic Flory--Huggins potential is one of the most useful energy potentials in various phase-field…Xiuhua Wang, Jisheng Kou, Jianchao Cai·May 8, 2019SaveLearn
Thin interface limit for phase-field models of solidification with local mobility correctionA new approach is developed to derive an analytical form for mobility corrections in phase-field models for pure material solidification. Similar to the thin interface limit approach (Karma and…Stephan Hubig, Raphael Schiedung, Ingo Steinbach·May 8, 2019SaveLearn
PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correctionWe present PyFLOSIC, an open-source, general-purpose Python implementation of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC), which is based on the Python simulation of chemistry…Sebastian Schwalbe, Lenz Fiedler, Jakob Kraus et al.·May 7, 2019SaveLearn
Fast Neural Network Approach for Direct Covariant Forces Prediction in Complex Multi-Element Extended SystemsNeural network force field (NNFF) is a method for performing regression on atomic structure-force relationships, bypassing expensive quantum mechanics calculation which prevents the execution of long…Jonathan P. Mailoa, Mordechai Kornbluth, Simon L. Batzner et al.·May 7, 2019SaveLearn
Nuclear quantum effects in molecular dynamics simulationsTo take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R. P. Feynman.…H. Dammak, M. Hayoun, F Brieuc et al.·May 7, 2019SaveLearn
Efficient, Divergence-Free, High Order MHD on 3D Spherical Meshes with Optimal Geodesic MeshingThere is a great need in several areas of astrophysics and space-physics to carry out high order of accuracy, divergence-free MHD simulations on spherical meshes. This requires us to pay careful…Dinshaw S. Balsara, Vladimir Florinski, Sudip Garain et al.·May 7, 2019SaveLearn
Topology optimization on two-dimensional manifoldsThis paper implements topology optimization on two-dimensional manifolds. In this paper, the material interpolation is implemented on a material parameter in the partial differential equation used to…Yongbo Deng, Zhenyu Liu, Jan G. Korvink·May 6, 2019SaveLearn
Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentialsWe explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bartók et al., Phys. Rev. B 87, 184115 (2013)]. Our aim is to…Miguel A. Caro·May 6, 2019SaveLearn
Mesoscopic simulations at the physics-chemistry-biology interfaceWe discuss the Lattice Boltzmann-Particle Dynamics (LBPD) multiscale paradigm for the simulation of complex states of flowing matter at the interface between Physics, Chemistry and Biology. In…Massimo Bernaschi, Simone Melchionna, Sauro Succi·May 6, 2019SaveLearn
Numerical Contribution of Micro-Pulsed Laser Effect on CopperA numerical model is developed to study heat, fluid flow and radiation transfers during the interaction between a UV laser beam and copper. Calculations are performed for a laser of Gaussian and…Joseph Dgheim·May 6, 2019SaveLearn
A Bayesian Framework for the Estimation of the Single Crystal Elastic Parameters from Spherical Indentation Stress-Strain MeasurementsThis paper presents a two-step Bayesian framework for the estimation of the intrinsic single crystal elastic stiffness parameters from the measurements of spherical indentation stress-strain…Andrew Castillo, Surya R. Kalidindi·May 6, 2019SaveLearn
Efficient computation of the second-Born self-energy using tensor-contraction operationsIn the nonequilibrium Green's function approach, the approximation of the correlation self-energy at the second-Born level is of particular interest, since it allows for a maximal speed-up in…Riku Tuovinen, Fabio Covito, Michael A. Sentef·May 3, 2019SaveLearn
Quantification of thermally-driven flows in microsystems using Boltzmann equation in deterministic and stochastic contextsWhen the flow is sufficiently rarefied, a temperature gradient, for example, between two walls separated by a few mean free paths, induces a gas flow---an observation attributed to the thermo-stress…Shashank Jaiswal, Aaron Pikus, Andrew Strongrich et al.·May 3, 2019SaveLearn