Calculating eigenvalues and eigenvectors of parameter-dependent hamiltonians using an adaptative wave operator methodWe propose a wave operator method to calculate eigenvalues and eigenvectors of large parameter-dependent matrices, using an adaptative active subspace. We consider a hamiltonian which depends on…Arnaud Leclerc, Georges Jolicard·May 27, 2020SaveLearn
Graph Neural Network for Hamiltonian-Based Material Property PredictionDevelopment of next-generation electronic devices for applications call for the discovery of quantum materials hosting novel electronic, magnetic, and topological properties. Traditional electronic…Hexin Bai, Peng Chu, Jeng-Yuan Tsai et al.·May 27, 2020SaveLearn
A highly scalable particle tracking algorithm using partitioned global address space (PGAS) programming for extreme-scale turbulence simulationsA new parallel algorithm utilizing partitioned global address space (PGAS) programming model to achieve high scalability is reported for particle tracking in direct numerical simulations of turbulent…Dhawal Buaria, P. K. Yeung·May 27, 2020SaveLearn
A Nonlinear Moment Model for Radiative Transfer EquationWe derive a nonlinear moment model for radiative transfer equation in 3D space, using the method to derive the nonlinear moment model for the radiative transfer equation in slab geometry. The…Ruo Li, Peng Song, Lingchao Zheng·May 27, 2020SaveLearn
Towards Exascale Design of Soft Mesoscale MaterialsWe provide a brief survey of our current developments in the simulation-based design of novel families of mesoscale porous materials using computational kinetic theory. Prospective applications on…Sauro Succi, Giorgio Amati, Fabio Bonaccorso et al.·May 26, 2020SaveLearn
A Unified Gas-kinetic Scheme for Micro Flow Simulation Based on Linearized Kinetic EquationThe flow regime of micro flow varies from collisionless regime to hydrodynamic regime according to the Knudsen number. On the kinetic scale, the dynamics of micro flow can be described by the…Chang Liu, Kun Xu·May 26, 2020SaveLearn
Identification of Crystal Symmetry from Noisy Diffraction Patterns by A Shape Analysis and Deep LearningThe robust and automated determination of crystal symmetry is of utmost importance in material characterization and analysis. Recent studies have shown that deep learning (DL) methods can effectively…Leslie Ching Ow Tiong, Jeongrae Kim, Sang Soo Han et al.·May 26, 2020SaveLearn
Resolving the Gibbs phenomenon via a discontinuous basis in a mode solver for open optical systemsPartial differential equations are frequently solved using a global basis, such as the Fourier series, due to excellent convergence. However, convergence becomes impaired when discontinuities are…Parry Y Chen, Yonatan Sivan·May 25, 2020SaveLearn
MAISE: Construction of neural network interatomic models and evolutionary structure optimizationModule for ab initio structure evolution (MAISE) is an open-source package for materials modeling and prediction. The code's main feature is an automated generation of neural network (NN)…Samad Hajinazar, Aidan Thorn, Ernesto D. Sandoval et al.·May 25, 2020SaveLearn
Inclusion and validation of electronic stopping in the open source LAMMPS codeElectronic stopping (ES) of energetic atoms is not taken care of by the interatomic potentials used in molecular dynamics (MD) simulations when simulating collision cascades. The Lindhard-Scharff…H. Hemani, A. Majalee, U. Bhardwaj et al.·May 25, 2020SaveLearn
fmmgen: Automatic Code Generation of Operators for Cartesian Fast Multipole and Barnes-Hut MethodsThe Barnes-Hut and Fast Multipole Methods are widely utilised methods applied in order to reduce the computational cost of evaluating long range forces in N-body simulations. Despite this, applying…Ryan Alexander Pepper, Hans Fangohr·May 25, 2020SaveLearn
Linear transport in porous mediaThe linear transport theory is developed to describe the time dependence of the number density of tracer particles in porous media. The advection is taken into account. The transport equation is…Kenji Amagai, Yuko Hatano, Manabu Machida·May 25, 2020SaveLearn
Feature space of XRD patterns constructed by auto-encorderIt would be a natural expectation that only major peaks, not all of them, would make an important contribution to the characterization of the XRD pattern. We developed a scheme that can identify…Keishu Utimula, Masao Yano, Hiroyuki Kimoto et al.·May 24, 2020SaveLearn
Reconstructed discontinuous Galerkin method for compressible flows in arbitrary Lagrangian-Eulerian formulationWe present a high-order accurate reconstructed discontinuous Galerkin (rDG) method in arbitrary Lagrangian-Eulerian (ALE) formulation, for solving two-dimensional compressible flows on moving and…Chuanjin Wang, Hong Luo·May 24, 2020SaveLearn
Data-driven kinetic energy density fitting for orbital-free DFT: linear vs Gaussian process regressionWe study the dependence of kinetic energy densities (KED) on density-dependent variables that have been suggested in previous works on kinetic energy functionals (KEF) for orbital-free DFT (OF-DFT).…Sergei Manzhos, Pavlo Golub·May 23, 2020SaveLearn
Towards using general purpose graphics processing unit (GPGPU) units for accelerating the batched perfectly stirred reactor (PSR) calculationsDetailed analysis of efficiency and pollutant emission characteristics of practical turbulent combustion devices using complex combustion kinetics often depend on the interactions between the…Sudip Adhikari, Alan Sayre, Abhilash J Chandy·May 23, 2020SaveLearn
Boundary Element Solution of Electromagnetic Fields for Non-Perfect Conductors at Low Frequencies and Thin Skin DepthsA novel boundary element formulation for solving problems involving eddy currents in the thin skin depth approximation is developed. It is assumed that the time-harmonic magnetic field outside the…Nail A. Gumerov, Ross N. Adelman, Ramani Duraiswami·May 22, 2020SaveLearn
Non-invasive Inference of Thrombus Material Properties with Physics-informed Neural NetworksWe employ physics-informed neural networks (PINNs) to infer properties of biological materials using synthetic data. In particular, we successfully apply PINNs on inferring the thrombus permeability…Minglang Yin, Xiaoning Zheng, Jay D. Humphrey et al.·May 22, 2020SaveLearn
A Conservative Discontinuous Galerkin Discretization for the Chemically Reacting Navier-Stokes EquationsWe present a detailed description and verification of a discontinuous Galerkin finite element method (DG) for the multi-component chemically reacting compressible Navier-Stokes equations that retains…Ryan F. Johnson, Andrew D. Kercher·May 22, 2020SaveLearn
Refraction-corrected ray-based inversion for three-dimensional ultrasound tomography of the breastUltrasound Tomography has seen a revival of interest in the past decade, especially for breast imaging, due to improvements in both ultrasound and computing hardware. In particular, three-dimensional…Ashkan Javaherian, Felix Lucka, Ben Cox·May 22, 2020SaveLearn
Multi-view polarimetric scattering cloud tomography and retrieval of droplet sizeTomography aims to recover a three-dimensional (3D) density map of a medium or an object. In medical imaging, it is extensively used for diagnostics via X-ray computed tomography (CT). Optical…Aviad Levis, Yoav Y. Schechner, Anthony B. Davis et al.·May 22, 2020SaveLearn
Long short-term memory embedded nudging schemes for nonlinear data assimilation of geophysical flowsReduced rank nonlinear filters are increasingly utilized in data assimilation of geophysical flows, but often require a set of ensemble forward simulations to estimate forecast covariance. On the…Suraj Pawar, Shady E. Ahmed, Omer San et al.·May 22, 2020SaveLearn
Imaginary-time time-dependent density functional theory for periodic systemsImaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some…John McFarland, Efstratios Manousakis·May 21, 2020SaveLearn
Insights into one-body density matrices using deep learningThe one-body reduced density matrix (1-RDM) of a many-body system at zero temperature gives direct access to many observables, such as the charge density, kinetic energy and occupation numbers. It…Jack Wetherell, Andrea Costamagna, Matteo Gatti et al.·May 21, 2020SaveLearn
Approaches for handling sloping fluid-solid interfaces with the parabolic equation methodSeveral methods for handling sloping fluid-solid interfaces with the elastic parabolic equation are tested. A single-scattering approach that is modified for the fluid-solid case is accurate for some…Michael D. Collins, Adith Ramamurti·May 21, 2020SaveLearn