Monte Carlo modeling of low-energy electron-induced secondary electron emission yields in micro-architected boron nitride surfacesSurface erosion and secondary electron emission (SEE) have been identified as the most critical life-limiting factors in channel walls of Hall-effect thrusters for space propulsion. Recent wall…Hsing-Yin Chang, Andrew Alvarado, Trey Weber et al.·Feb 22, 2019SaveLearn
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of ProgramsQuantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected…Yann Garniron, Thomas Applencourt, Kevin Gasperich et al.·Feb 21, 2019SaveLearn
ZMCintegral: a Package for Multi-Dimensional Monte Carlo Integration on Multi-GPUsWe have developed a Python package ZMCintegral for multi-dimensional Monte Carlo integration on multiple Graphics Processing Units(GPUs). The package employs a stratified sampling and heuristic tree…Hong-Zhong Wu, Jun-Jie Zhang, Long-Gang Pang et al.·Feb 21, 2019SaveLearn
A boundary-based net-exchange Monte Carlo method for absorbing and scattering thick mediaA boundary-based net-exchange Monte Carlo method was introduced in [1] that allows to bypass the difficulties encountered by standard Monte Carlo algorithms in the limit of optically thick absorption…V. Eymet, R. Fournier, S. Blanco et al.·Feb 21, 2019SaveLearn
Structure-preserving strategy for conservative simulation of relativistic nonlinear Landau--Fokker--Planck equationMathematical symmetries of the Beliaev--Budker kernel are the most important structure of the relativistic Landau--Fokker--Planck equation. By preserving the beautiful symmetries, a…Takashi Shiroto, Yasuhiko Sentoku·Feb 21, 2019SaveLearn
An Effective-Current Approach for Hallén's Equation in Center-Fed Dipole Antennas with Finite ConductivityWe propose a remedy for the unphysical oscillations arising in the current distribution of carbon nanotube and imperfectly conducting antennas center-driven by a delta-function generator when the…Themistoklis K. Mavrogordatos, Anastasios Papathanasopoulos, George Fikioris·Feb 20, 2019SaveLearn
On-the-fly adaptivity for nonlinear twoscale simulations using artificial neural networks and reduced order modelingA multi-fidelity surrogate model for highly nonlinear multiscale problems is proposed. It is based on the introduction of two different surrogate models and an adaptive on-the-fly switching. The two…Felix Fritzen, Mauricio Fernández, Fredrik Larsson·Feb 20, 2019SaveLearn
Shallow Neural Networks for Fluid Flow Reconstruction with Limited SensorsIn many applications, it is important to reconstruct a fluid flow field, or some other high-dimensional state, from limited measurements and limited data. In this work, we propose a shallow neural…N. Benjamin Erichson, Lionel Mathelin, Zhewei Yao et al.·Feb 20, 2019SaveLearn
Could the Hilbert Space Be a Smaller Place? A Neural Network PerspectiveIn quantum many-body problems, one of the main difficulties comes from the description of non-negligible interactions which require, at least in principle, an exponential amount of information.…Jean Michel Sellier·Feb 20, 2019SaveLearn
Kinetic models of BGK type and their numerical integrationThis minicourse contains a description of recent results on the modelling of rarefied gases in weakly non equilibrium regimes, and the numerical methods used to approximate the resulting equations.…Gabriella Puppo·Feb 20, 2019SaveLearn
Molecular dynamics of open systems: construction of a mean-field particle reservoirThe simulation of open molecular systems requires explicit or implicit reservoirs of energy and particles. Whereas full atomistic resolution is desired in the region of interest, there is some…Luigi Delle Site, Christian Krekeler, John Whittaker et al.·Feb 19, 2019SaveLearn
Solving large-scale interior eigenvalue problems to investigate the vibrational properties of the boson peak regime in amorphous materialsAmorphous solids, like metallic glasses, exhibit an excess of low frequency vibrational states reflecting the break-up of sound due to the strong structural disorder inherent to these materials.…Giuseppe Accaputo, Peter M. Derlet, Peter Arbenz·Feb 19, 2019SaveLearn
Fundamental gaps of quantum dots on the cheapWe show that the fundamental gaps of quantum dots can be accurately estimated at the computational effort of a standard ground-state calculation supplemented with a non self-consistent step of…Alberto Guandalini, Carlo Andrea Rozzi, Esa Räsänen et al.·Feb 19, 2019SaveLearn
Multilevel Graph Partitioning for Three-Dimensional Discrete Fracture Network Flow SimulationsWe present a topology-based method for mesh-partitioning in three-dimensional discrete fracture network (DFN) simulations that take advantage of the intrinsic multi-level nature of a DFN. DFN models…Hayato Ushijima-Mwesigwa, Jeffrey D. Hyman, Aric Hagberg et al.·Feb 18, 2019SaveLearn
A comparative study of bi-directional Whitham systemsIn 1967, Whitham proposed a simplified surface water-wave model which combined the full linear dispersion relation of the full Euler equations with a weakly linear approximation. The equation he…Evgueni Dinvay, Denys Dutykh, Henrik Kalisch·Feb 18, 2019SaveLearn
A Six-moment Multi-fluid Plasma ModelWe present a six-moment multi-fluid model, which solves the governing equations for both ions and electrons, with pressure anisotropy along and perpendicular to the magnetic field direction, as well…Zhenguang Huang, Gabor Toth, Bart van der Holst et al.·Feb 18, 2019SaveLearn
Path Integral Monte Carlo Simulation of Degenerate Electrons: Permutation-Cycle PropertiesBeing motivated by the surge of fermionic quantum Monte Carlo simulations at finite temperature, we present a detailed analysis of the permutation-cycle properties of path integral Monte Carlo (PIMC)…Tobias Dornheim, Simon Groth, Alexei Filinov et al.·Feb 17, 2019SaveLearn
On the Properties of Phononic Eigenvalue ProblemsIn this paper, we consider the operator properties of various phononic eigenvalue problems. We aim to answer some fundamental questions about the eigenvalues and eigenvectors of phononic operators.…Amir Ashkan Mokhtari, Yan Lu, Ankit Srivastava·Feb 16, 2019SaveLearn
Approximate Green's Function Coupled Cluster Method Employing Effective Dimension ReductionThe Green's function coupled cluster (GFCC) method is a powerful many-body tool for computing the electronic structure of molecular and periodic systems, especially when electrons of the system…Bo Peng, Roel Van Beeumen, David B. Williams-Young et al.·Feb 16, 2019SaveLearn
Inversion-Free Evaluation of Nearest Neighbors in Method of MomentsA recently introduced technique of topology sensitivity in method of moments is extended by the possibility of adding degrees-of-freedom (reconstruct) into underlying structure. The algebraic…Miloslav Capek, Lukas Jelinek, Mats Gustafsson·Feb 15, 2019SaveLearn
Investigation of finite-volume methods to capture shocks and turbulence spectra in compressible flowsThe aim of the present paper is to provide a comparison between several finite-volume methods of different numerical accuracy: second-order Godunov method with PPM interpolation and high-order…Emmanuel Motheau, John Wakefield·Feb 13, 2019SaveLearn
Capturing shocks and turbulence spectra in compressible flows. Part 2: A new hybrid PPM/WENO methodIn the Part 1 of the present paper the performance of several different low and high-order finite-volume methods were assessed by investigating how well they can capture the turbulent spectra of a…Emmanuel Motheau, John Wakefield·Feb 13, 2019SaveLearn
WavePacket: A Matlab package for numerical quantum dynamics. III: Quantum-classical simulations and surface hopping trajectoriesWavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Comp. Phys. Comm. 228,…Burkhard Schmidt, Rupert Klein, Leonardo Cancissu Araujo·Feb 13, 2019SaveLearn
Non-Iterative Characteristics Analysis for Ramp Loading with a WindowRamp compression experiment are used to deduce the relation between compression and normal stress in a material, by measuring how a compression wave evolves as it propagates through different…Damian C. Swift, Dayne E. Fratanduono, Evan A. Dowling et al.·Feb 12, 2019SaveLearn
High-Throughput Computational Studies in Catalysis and Materials Research, and their Impact on Rational DesignIn the 21st century, many technology fields have become reliant on advancements in process automation. We have seen dramatic growth in areas and industries that have successfully implemented a high…Mohammad Atif Faiz Afzal, Johannes Hachmann·Feb 11, 2019SaveLearn