Accurate and efficient computation of the Boltzmann equation for Kramer's problemIn this work, a novel synthetic iteration scheme (SIS) is developed for the LBE to find solutions to Kramer's problem accurately and efficiently: the velocity distribution function is first…Wei Su, Peng Wang, Haihu Liu et al.·Sep 29, 2018SaveLearn
A kernel-based approach to molecular conformation analysisWe present a novel machine learning approach to understanding conformation dynamics of biomolecules. The approach combines kernel-based techniques that are popular in the machine learning community…Stefan Klus, Andreas Bittracher, Ingmar Schuster et al.·Sep 28, 2018SaveLearn
Silicon liquid structure and crystal nucleation from ab-initio deep MetadynamicsStudying the crystallization process of silicon is a challenging task since empirical potentials are not able to reproduce well the properties of both semiconducting solid and metallic liquid. On the…Luigi Bonati, Michele Parrinello·Sep 28, 2018SaveLearn
Quantifying Density Errors in DFTWe argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However the energy functional itself provides a universal relevant…Eunji Sim, Suhwan Song, Kieron Burke·Sep 27, 2018SaveLearn
Comparison of diluted antiferromagnetic Ising models on frustrated lattices in a magnetic fieldWe study diluted antiferromagnetic Ising models on triangular and kagome lattices in a magnetic field, using the replica-exchange Monte Carlo method. We observe seven and five plateaus in the…Konstantin Soldatov, Alexey Peretyatko, Konstantin Nefedev et al.·Sep 27, 2018SaveLearn
A robust algorithm for k-point grid generation and symmetry reductionWe develop an algorithm for i) computing generalized regular k-point grids, ii) reducing the grids to their symmetrically distinct points, and iii) mapping the reduced grid points into the…Gus L. W. Hart, Jeremy J. Jorgensen, Wiley S. Morgan et al.·Sep 26, 2018SaveLearn
An interior penalty discontinuous Galerkin approach for 3D incompressible Navier--Stokes equation for permeability estimation of porous mediaPermeability estimation of porous media from direct solving Navier--Stokes equation has a wide spectrum of applications in petroleum industry. In this paper, we utilize a pressure-correction…Chen Liu, Florian Frank, Faruk O. Alpak et al.·Sep 26, 2018SaveLearn
Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulationWe present a new method to accelerate real time-time dependent density functional theory (rt-TDDFT) calculations with hybrid exchange-correlation functionals. For large basis set, the computational…Weile Jia, Lin Lin·Sep 25, 2018SaveLearn
Finite Element Time-Domain Body-of-Revolution Maxwell Solver based on Discrete Exterior CalculusWe present a finite-element time-domain (FETD) Maxwell solver for the analysis of body-of-revolution (BOR) geometries based on discrete exterior calculus (DEC) of differential forms and…Dong-Yeop Na, Ben-Hur V. Borges, Fernando L. Teixeira·Sep 25, 2018SaveLearn
Comparison of Numerical Approaches to the Time-Dependent Schrödinger Solutions in One DimensionWe examine the performance of various time propagation schemes using a one-dimensional model of the hydrogen atom. In this model the exact Coulomb potential is replaced by a soft-core interaction.…Heman Gharibnejad, Barry I. Schneider, Mark Leadingham et al.·Sep 24, 2018SaveLearn
Lattice Boltzmann model with self-tuning equation of state for coupled thermo-hydrodynamic flowsA novel lattice Boltzmann (LB) model with self-tuning equation of state (EOS) is developed in this work for simulating coupled thermo-hydrodynamic flows. The velocity field is solved by the recently…Rongzong Huang, Huiying Wu, Nikolaus A. Adams·Sep 23, 2018SaveLearn
Fluctuating hydrodynamics of electrolytes at electroneutral scalesAt mesoscopic scales electrolyte solutions are modeled by the fluctuating generalized Poisson-Nernst-Planck (PNP) equations [J.-P. Péraud et al., Phys. Rev. F, 1(7):074103, 2016]. However, at length…Aleksandar Donev, Andrew J. Nonaka, Changho Kim et al.·Sep 21, 2018SaveLearn
Four-dimensional tomographic reconstruction by time domain decompositionSince the beginnings of tomography, the requirement that the sample does not change during the acquisition of one tomographic rotation is unchanged. We derived and successfully implemented a…Viktor V. Nikitin, Marcus Carlsson, Fredrik Andersson et al.·Sep 21, 2018SaveLearn
On the calculation of the stress tensor in real-space Kohn-Sham Density Functional TheoryWe present an accurate and efficient formulation of the stress tensor for real-space Kohn-Sham Density Functional Theory (DFT) calculations. Specifically, while employing a local formulation of the…Abhiraj Sharma, Phanish Suryanarayana·Sep 21, 2018SaveLearn
Towards a Mini-App for Smoothed Particle Hydrodynamics at ExascaleThe smoothed particle hydrodynamics (SPH) technique is a purely Lagrangian method, used in numerical simulations of fluids in astrophysics and computational fluid dynamics, among many other fields.…Danilo Guerrera, Rubén M. Cabezón, Jean-Guillaume Piccinali et al.·Sep 21, 2018SaveLearn
Non-intrusive inference reduced order model for fluids using linear multistep neural networkIn this effort we propose a data-driven learning framework for reduced order modeling of fluid dynamics. Designing accurate and efficient reduced order models for nonlinear fluid dynamic problems is…Xuping Xie, Guannan Zhang, Clayton G. Webster·Sep 20, 2018SaveLearn
Emulation of CPU-demanding reactive transport models: comparison of Gaussian processes, polynomial chaos expansion and deep neural networksThis paper presents a detailed comparison between 3 methods for emulating CPU-intensive reactive transport models (RTMs): Gaussian processes (GPs), polynomial chaos expansion (PCE) and deep neural…Eric Laloy, Diederik Jacques·Sep 19, 2018SaveLearn
Deep learning approach in multi-scale prediction of turbulent mixing-layerAchievement of solutions in Navier-Stokes equation is one of challenging quests, especially for its closure problem. For achievement of particular solutions, there are variety of numerical…Jinu Lee, Sangseung Lee, Donghyun You·Sep 19, 2018SaveLearn
A comprehensive study of coupled LBM-DEM with immersed moving boundaryA systematic study is carried out on a fully resolved fluid-particle model which couples the Lattice Boltzmann Method (LBM) and the Discrete Element Method (DEM) using an immersed moving boundary…G. C. Yang, L. Jing, C. Y. Kwok et al.·Sep 19, 2018SaveLearn
A HWENO Reconstruction Based High-order Compact Gas-kinetic Scheme on Unstructured MeshesAs an extension of previous fourth-order compact gas kinetic scheme (GKS) on structured meshes (Ji et al. 2018), this work is about the development of a third-order compact GKS on unstructured meshes…Xing Ji, Fengxiang Zhao, Wei Shyy et al.·Sep 18, 2018SaveLearn
Benchmarking five global optimization approaches for nano-optical shape optimization and parameter reconstructionNumerical optimization is an important tool in the field of computational physics in general and in nano-optics in specific. It has attracted attention with the increase in complexity of structures…Philipp-Immanuel Schneider, Xavier Garcia Santiago, Victor Soltwisch et al.·Sep 18, 2018SaveLearn
Range entropy: A bridge between signal complexity and self-similarityApproximate entropy (ApEn) and sample entropy (SampEn) are widely used for temporal complexity analysis of real-world phenomena. However, their relationship with the Hurst exponent as a measure of…Amir Omidvarnia, Mostefa Mesbah, Mangor Pedersen et al.·Sep 18, 2018SaveLearn
Realizability-Preserving DG-IMEX Method for the Two-Moment Model of Fermion TransportBuilding on the framework of Zhang \& Shu zhangShu2010a,zhangShu2010b, we develop a realizability-preserving method to simulate the transport of particles (fermions) through a background…Ran Chu, Eirik Endeve, Cory Hauck et al.·Sep 18, 2018SaveLearn
A numerical tool for the study of the hydrodynamic recovery of the Lattice Boltzmann MethodWe investigate the hydrodynamic recovery of Lattice Boltzmann Method (LBM) by analyzing exact balance relations for energy and enstrophy derived from averaging the equations of motion on sub-volumes…Guillaume Tauzin, Luca Biferale, Mauro Sbragaglia et al.·Sep 17, 2018SaveLearn
Efficient solver for a special class of convection-diffusion problemsWe describe an exact and highly efficient numerical algorithm for solving a special but important class of convection-diffusion equations. These equations occur in many problems in physics,…Narain Karedla, Jan Christoph Thiele, Ingo Gregor et al.·Sep 16, 2018SaveLearn