A series approximation to the Kirchhoff integral for Gaussian and exponential roughness covariance functionsThe Kirchhoff integral is a fundamental integral in scattering theory, appearing in both the Kirchhoff approximation, as well as the small slope approximation. In this work, a functional Taylor…Derek R. Olson·Jun 15, 2021SaveLearn
Dynamical representations of constrained multicomponent nonlinear Schr\"odinger equations in arbitrary dimensionsWe present new approaches for solving constrained multicomponent nonlinear Schr\"odinger equations in arbitrary dimensions. The idea is to introduce an artificial time and solve an extended damped…M Gulliksson, M Ogren·Jun 15, 2021SaveLearn
A diffuse-interface lattice Boltzmann method for fluid-particle interaction problemsIn this paper, a diffuse-interface lattice Boltzmann method (DI-LBM) is developed for fluid-particle interaction problems. In this method, the sharp interface between the fluid and solid is replaced…Jiao Liu, Changsheng Huang, Zhenhua Chai et al.·Jun 15, 2021SaveLearn
Machine Learning Implicit Solvation for Molecular DynamicsAccurate modeling of the solvent environment for biological molecules is crucial for computational biology and drug design. A popular approach to achieve long simulation time scales for large system…Yaoyi Chen, Andreas Krämer, Nicholas E. Charron et al.·Jun 14, 2021SaveLearn
Advantages of a semi-implicit scheme over a fully implicit scheme for Landau-Lifshitz-Gilbert equationMagnetization dynamics in magnetic materials is modeled by the Landau-Lifshitz-Gilbert (LLG) equation. In the LLG equation, the length of magnetization is conserved and the system energy is…Yifei Sun, Jingrun Chen, Rui Du et al.·Jun 13, 2021SaveLearn
A modified nudged elastic band algorithm with adaptive spring lengthsWe present a modified version of the nudged elastic band (NEB) algorithm to find minimum energy paths con-necting two known configurations. We show that replacing the harmonic band-energy term with a…Davide Mandelli, Michele Parrinello·Jun 11, 2021SaveLearn
Using HPC infrastructures for deep learning applications in fusion researchIn the fusion community, the use of high performance computing (HPC) has been mostly dominated by heavy-duty plasma simulations, such as those based on particle-in-cell and gyrokinetic codes.…Diogo R. Ferreira·Jun 11, 2021SaveLearn
Resolution dependence of rough surface scattering using a power law roughness spectrumContemporary high-resolution sonar systems use broadband pulses and long arrays to achieve high resolution. It is important to understand effects that high-resolution sonar systems might have on…Derek R. Olson, Anthony P. Lyons·Jun 10, 2021SaveLearn
Learning effective stochastic differential equations from microscopic simulations: linking stochastic numerics to deep learningWe identify effective stochastic differential equations (SDE) for coarse observables of fine-grained particle- or agent-based simulations; these SDE then provide useful coarse surrogate models of the…Felix Dietrich, Alexei Makeev, George Kevrekidis et al.·Jun 10, 2021SaveLearn
Superscalability of the random batch Ewald methodCoulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions…Jiuyang Liang, Pan Tan, Yue Zhao et al.·Jun 10, 2021SaveLearn
Edge effect on the current-temperature characteristic of thermionic cathodesWe perform a computational study, based on the molecular dynamics method, of the shape of Miram curves obtained from microscale planar diodes. We discuss the smooth transition from the source-limited…Anna Sitek, Kristinn Torfason, Andrei Manolescu et al.·Jun 9, 2021SaveLearn
PRECISE Photonic hybRid EleCtromagnetIc SolvErThe Photonic hybRid EleCtromagnetic SolvEr (PRECISE) is a Matlab based library to model large and complex photonics integrated circuits. Each circuit is modularly described in terms of waveguide…Davide Bazzanella, Mattia Mancinelli, Massimo Borghi et al.·Jun 9, 2021SaveLearn
An Approximate Coupled Cluster Theory via Nonlinear Dynamics and Synergetics: the Adiabatic Decoupling ConditionsThe coupled cluster iteration scheme is analysed as a multivariate discrete-time map using nonlinear dynamics and synergetics. The nonlinearly coupled set of equations to determine the cluster…Valay Agarawal, Chayan Patra, Rahul Maitra·Jun 9, 2021SaveLearn
A FFT-accelerated multi-block finite-difference solver for massively parallel simulations of incompressible flowsWe present a multi-block finite-difference solver for massively parallel Direct Numerical Simulations (DNS) of incompressible flows. The algorithm combines the versatility of a multi-block solver…Pedro Costa·Jun 7, 2021SaveLearn
Mean Force Based Temperature Accelerated Sliced Sampling: Efficient Reconstruction of High Dimensional Free Energy LandscapesTemperature Accelerated Sliced Sampling (TASS) is an efficient method to compute high dimensional free energy landscapes. The original TASS method employs the Weighted Histogram Analysis Method…Asit Pal, Subhendu Pal, Shivani Verma et al.·Jun 7, 2021SaveLearn
A Projection-based Reduced-order Method for Electron Transport Problems with Long-range InteractionsLong-range interactions play a central role in electron transport. At the same time, they present a challenge for direct computer simulations, since sufficiently large portions of the bath have to be…Weiqi Chu, Xiantao Li·Jun 6, 2021SaveLearn
Machine learning based approach to fluid dynamicsWe study the applicability of a Deep Neural Network (DNN) approach to simulate one-dimensional non-relativistic fluid dynamics. Numerical fluid dynamical calculations are used to generate training…Kirill Taradiy, Kai Zhou, Jan Steinheimer et al.·Jun 5, 2021SaveLearn
A Portable Implementation of RANLUX++High energy physics has a constant demand for random number generators (RNGs) with high statistical quality. In this paper, we present ROOT's implementation of the RANLUX++ generator. We discuss the…Jonas Hahnfeld, Lorenzo Moneta·Jun 4, 2021SaveLearn
Comparison of Graphcore IPUs and Nvidia GPUsfor cosmology applicationsThis paper represents the first investigation of the suitability and performance of Graphcore Intelligence Processing Units (IPUs) for deep learning applications in cosmology. It presents the…Bastien Arcelin·Jun 4, 2021SaveLearn
Stochastic many-body calculations of moir\'e states in twisted bilayer graphene at high pressuresAtomistic first principles many-body computational studies were so far limited by the system size. In this work, we apply and expand the stochastic GW method allowing calculations of quasiparticle…Mariya Romanova, Vojtech Vlcek·Jun 3, 2021SaveLearn
High-order flux reconstruction method for the hyperbolic formulation of the incompressible Navier-Stokes equations on unstructured gridsA high-order Flux reconstruction implementation of the hyperbolic formulation for the incompressible Navier-Stokes equation is presented. The governing equations employ Chorin's classical artificial…Mohamed M. Kamra, Jabir Al-Salami, Changhong Hu·Jun 3, 2021SaveLearn
GemNet: Universal Directional Graph Neural Networks for MoleculesEffectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks…Johannes Gasteiger, Florian Becker, Stephan Günnemann·Jun 2, 2021SaveLearn
Momentum distribution of the Uniform Electron Gas at finite temperature: Effects of spin-polarizationWe carry out extensive direct path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) at finite temperature for different values of the spin-polarization . This allows us…Tobias Dornheim, Jan Vorberger, Burkhard Militzer et al.·Jun 2, 2021SaveLearn
A generalised drift-correcting time integration scheme for Brownian suspensions of rigid particles with arbitrary shapeThe efficient computation of the overdamped, random motion of micron and nanometre scale particles in a viscous fluid requires novel methods to obtain the hydrodynamic interactions, random…Timothy A Westwood, Blaise Delmotte, Eric E Keaveny·Jun 1, 2021SaveLearn
A higher-order accurate operator splitting spectral method for the Wigner-Poisson systemAn accurate description of 2-D quantum transport in a double-gate metal oxide semiconductor filed effect transistor (dgMOSFET) requires a high-resolution solver to a coupled system of the 4-D Wigner…Zhenzhu Chen, Haiyan Jiang, Sihong Shao·Jun 1, 2021SaveLearn