Iterative frequency-domain seismic wave solvers based on multi-level domain-decomposition preconditionersFrequency-domain full-waveform inversion (FWI) is suitable for long-offset stationary-recording acquisition, since reliable subsurface models can be reconstructed with a few frequencies and…Victorita Dolean, Pierre Jolivet, Stéphane Operto et al.·Apr 14, 2020SaveLearn
DoNOF: an open-source implementation of natural-orbital-functional-based methods for quantum chemistryThe natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms…Mario Piris, Ion Mitxelena·Apr 13, 2020SaveLearn
Adaptive degenerate space method for source term estimation using a backward Lagrangian stochastic modelThe general problem of characterizing gas source parameters based on concentration measurements is known to be a difficult task. As many inverse problems, one of the main obstacles for accurate…Omri Buchman, Eyal Fattal·Apr 13, 2020SaveLearn
Review on development of a scalable high-order nonhydrostatic multi-moment constrained finite volume dynamical coreThis report summarizes the major progresses to develop the dynamic core for next-generation atmospherical model for both numerical weather prediction and climate simulation. The numerical framework…Xingliang Li, Chungang Chen, Xueshun Shen et al.·Apr 13, 2020SaveLearn
Solving Newton's Equations of Motion with Large Timesteps using Recurrent Neural Networks based OperatorsClassical molecular dynamics simulations are based on solving Newton's equations of motion. Using a small timestep, numerical integrators such as Verlet generate trajectories of particles as…JCS Kadupitiya, Geoffrey C. Fox, Vikram Jadhao·Apr 12, 2020SaveLearn
Evaluation of ensemble methods for quantifying uncertainties in steady-state CFD applications with small ensemble sizesBayesian uncertainty quantification (UQ) is of interest to industry and academia as it provides a framework for quantifying and reducing the uncertainty in computational models by incorporating…Xinlei Zhang, Heng Xiao, Thomas Gomez et al.·Apr 12, 2020SaveLearn
Learned discretizations for passive scalar advection in a 2-D turbulent flowThe computational cost of fluid simulations increases rapidly with grid resolution. This has given a hard limit on the ability of simulations to accurately resolve small scale features of complex…Jiawei Zhuang, Dmitrii Kochkov, Yohai Bar-Sinai et al.·Apr 11, 2020SaveLearn
On Strong Scaling and Open Source Tools for Analyzing Atom Probe Tomography DataAtom probe tomography (APT) has matured to a versatile nanoanalytical characterization tool with applications that range from materials science to geology and possibly beyond. Already, well over 100…Markus Kühbach, Priyanshu Bajaj, Murat Han Celik et al.·Apr 10, 2020SaveLearn
Preliminary results in using Deep Learning to emulate BLOB, a nuclear interaction modelPurpose: A reliable model to simulate nuclear interactions is fundamental for Ion-therapy. We already showed how BLOB ("Boltzmann-Langevin One Body"), a model developed to simulate heavy ion…A. Ciardiello, M. Asai, B. Caccia et al.·Apr 10, 2020SaveLearn
Robust linear-scaling optimization of compact localized orbitals in density functional theoryLocality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation…Yifei Shi, Jessica Karaguesian, Rustam Z. Khaliullin·Apr 9, 2020SaveLearn
Bringing heterogeneity to the CMS software frameworkThe advent of computing resources with co-processors, for example Graphics Processing Units (GPU) or Field-Programmable Gate Arrays (FPGA), for use cases like the CMS High-Level Trigger (HLT) or data…Andrea Bocci, David Dagenhart, Vincenzo Innocente et al.·Apr 9, 2020SaveLearn
Trace preserving quantum dynamics using a novel reparametrization-neutral summation-by-parts difference operatorWe develop a novel numerical scheme for the simulation of dissipative quantum dynamics following from two-body Lindblad master equations. All defining continuum properties of the Lindblad dynamics,…Oskar Ålund, Yukinao Akamatsu, Fredrik Laurén et al.·Apr 9, 2020SaveLearn
LBsoft: a parallel open-source software for simulation of colloidal systemsWe present LBsoft, an open-source software developed mainly to simulate the hydro-dynamics of colloidal systems based on the concurrent coupling between lattice Boltzmann methods for the fluid and…Fabio Bonaccorso, Andrea Montessori, Adriano Tiribocchi et al.·Apr 8, 2020SaveLearn
A new field solver for modeling of relativistic particle-laser interactions using the particle-in-cell algorithmA customized finite-difference field solver for the particle-in-cell (PIC) algorithm that provides higher fidelity for wave-particle interactions in intense electromagnetic waves is presented. In…Fei Li, Kyle G. Miller, Xinlu Xu et al.·Apr 8, 2020SaveLearn
Functional uncertainty quantification for isobaric molecular dynamics simulations and defect formation energiesFunctional uncertainty quantification (FunUQ) was recently proposed to quantify uncertainties in models and simulations that originate from input functions, as opposed to parameters. This paper…Samuel Temple Reeve, Alejandro Strachan·Apr 8, 2020SaveLearn
Data-driven model order reduction for granular mediaWe investigate the use of reduced-order modelling to run discrete element simulations at higher speeds. Taking a data-driven approach, we run many offline simulations in advance and train a model to…Erik Wallin, Martin Servin·Apr 7, 2020SaveLearn
A hybrid moment method for multi-scale kinetic equations based on maximum entropy principleWe propose a hybrid moment method for the multi-scale kinetic equations in the framework of the regularized moment method [7]. In this method, the fourth order moment system is chosen as the…Weiming Li, Peng Song, Yanli Wang·Apr 7, 2020SaveLearn
Towards High Performance Relativistic Electronic Structure Modelling: The EXP-T Program PackageModern challenges arising in the fields of theoretical and experimental physics require new powerful tools for high-precision electronic structure modelling; one of the most perspective tools is the…Alexander V. Oleynichenko, Andréi Zaitsevskii, Ephraim Eliav·Apr 7, 2020SaveLearn
Semi-automatic construction of Lattice Boltzmann modelsA crucial step in constructing a Lattice Boltzmann model is the definition of a suitable set of lattice velocities, and the correct assignment of the associated weights. For high-order models, the…Dominic Spiller, Burkhard Duenweg·Apr 7, 2020SaveLearn
Fast and Universal Kohn Sham Density Functional Theory Algorithm for Warm Dense Matter to Hot Dense PlasmaUnderstanding many processes, e.g. fusion experiments, planetary interiors and dwarf stars, depends strongly on microscopic physics modeling of warm dense matter (WDM) and hot dense plasma. This…Alexander J. White, Lee A. Collins·Apr 6, 2020SaveLearn
Numerical solver for the time-dependent far-from-equilibrium Boltzmann equationThe study of strongly out-of-equilibrium states and their time evolution towards thermalization is critical to the understanding of an ever widening range of physical processes. We present a…Michael Wais, Karsten Held, Marco Battiato·Apr 6, 2020SaveLearn
Customized data-driven RANS closures for bi-fidelity LES-RANS optimizationMulti-fidelity optimization methods promise a high-fidelity optimum at a cost only slightly greater than a low-fidelity optimization. This promise is seldom achieved in practice, due to the…Yu Zhang, Richard P. Dwight, Martin Schmelzer et al.·Apr 6, 2020SaveLearn
Massively Parallel Stencil Strategies for Radiation Transport Moment Model SimulationsThe radiation transport equation is a mesoscopic equation in high dimensional phase space. Moment methods approximate it via a system of partial differential equations in traditional space-time. One…Marco Berghoff, Martin Frank, Benjamin Seibold·Apr 6, 2020SaveLearn
Integration and Performance of New Technologies in the CMS SimulationThe HL-LHC and the corresponding detector upgrades for the CMS experiment will present extreme challenges for the full simulation. In particular, increased precision in models of physics processes…Kevin Pedro·Apr 5, 2020SaveLearn
STREAmS: a high-fidelity accelerated solver for direct numerical simulation of compressible turbulent flowWe present STREAmS, an in-house high-fidelity solver for large-scale, massively parallel direct numerical simulations (DNS) of compressible turbulent flows on graphical processing units (GPUs).…Matteo Bernardini, Davide Modesti, Francesco Salvadore et al.·Apr 5, 2020SaveLearn