PyCharge: An open-source Python package for self-consistent electrodynamics simulations of Lorentz oscillators and moving point chargesPyCharge is a computational electrodynamics Python simulator that can calculate the electromagnetic fields and potentials generated by moving point charges and can self-consistently simulate dipoles…Matthew J. Filipovich, Stephen Hughes·Jul 26, 2021SaveLearn
An FPGA cached sparse matrix vector product (SpMV) for unstructured computational fluid dynamics simulationsField Programmable Gate Arrays generate algorithmic specific architectures that improve the code's FLOP per watt ratio. Such devices are re-gaining interest due to the rise of new tools that…Guillermo Oyarzun, Daniel Peyrolon, Carlos Alvarez et al.·Jul 24, 2021SaveLearn
A numerical method for suspensions of articulated bodies in viscous flowsAn articulated body is defined as a finite number of rigid bodies connected by a set of arbitrary constraints that limit the relative motion between pairs of bodies. Such a general definition…Florencio Balboa Usabiaga, Blaise Delmotte·Jul 22, 2021SaveLearn
Fresnel reflection boundary for radiative transport lattice Boltzmann methods in highly scattering volumeWith its roots in kinetic theory, the lattice Boltzmann method (LBM) cannot only be used to solve complex fluid flows but also radiative transport in volume. The present work derives a novel Fresnel…Albert Mink, Kira Schediwy, Marc Haussmann et al.·Jul 20, 2021SaveLearn
Bootstrapping time correlation functions of molecular dynamicsMolecular dynamics is often considered as a numerical experiment. The error bars on the results are therefore mandatory, but sometimes difficult to determine and computationally demanding. As a…Desbiens N., Arnault P., Weens W. et al.·Jul 20, 2021SaveLearn
Stretchable patterns on elastomeric substratesCompression-induced buckling instability of metal thin films on a compliant base result in surface wrinkles. A stiff thin film, perfectly bonded to an infinitely deep pre-stretched dielectric…Abhishek Ghosh·Jul 19, 2021SaveLearn
Origin of the Background Absorption in Carbon Nanotubes: Phonon-Assisted Excitonic ContinuumExcitonic effects in 1D semiconductors can be qualitatively different from those in higher dimensions. In particular, the Sommerfeld factor, the ratio of the above-band-edge excitonic continuum…Stefano Dal Forno, Natsumi Komatsu, Michael Wais et al.·Jul 19, 2021SaveLearn
Fast and accurate multidimensional free energy integrationEnhanced sampling and free energy calculation algorithms of the Thermodynamic Integration family (such as the Adaptive Biasing Force method, ABF) are not based on the direct computation of a free…Jérôme Hénin·Jul 18, 2021SaveLearn
Non-local Potts model on random lattice and chromatic number of a planeStatistical models are widely used for the investigation of complex system's behavior. Most of the models considered in the literature are formulated on regular lattices with nearest-neighbor…V. Shevchenko, A. Tanashkin·Jul 18, 2021SaveLearn
Noncentral forces mediated between inclusions in a bath of active Brownian rodsUsing Brownian Dynamics simulations, we study effective interactions mediated between two identical and impermeable disks (inclusions) immersed in a bath of identical, active (self-propelled),…Mahmoud Sebtosheikh, Ali Naji·Jul 18, 2021SaveLearn
Valley-Filling Instability and Critical Magnetic Field for Interaction-Enhanced Zeeman Response in Doped WSe2 MonolayersCarrier-doped transition metal dichalcogenide (TMD) monolayers are of great interest in valleytronics due to the large Zeeman response (g-factors) in these spin-valley-locked materials, arising from…Fengyuan Xuan, Su Ying Quek·Jul 17, 2021SaveLearn
Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transportWe develop a neuroevolution-potential (NEP) framework for generating neural network based machine-learning potentials. They are trained using an evolutionary strategy for performing large-scale…Zheyong Fan, Zezhu Zeng, Cunzhi Zhang et al.·Jul 16, 2021SaveLearn
Finite Basis Physics-Informed Neural Networks (FBPINNs): a scalable domain decomposition approach for solving differential equationsRecently, physics-informed neural networks (PINNs) have offered a powerful new paradigm for solving problems relating to differential equations. Compared to classical numerical methods PINNs have…Ben Moseley, Andrew Markham, Tarje Nissen-Meyer·Jul 16, 2021SaveLearn
Proposal for a micromagnetic standard problem: domain wall pinning at phase boundariesWe propose a novel micromagnetic standard problem calculating the coercive field for unpinning a domain wall at the interface of a multiphase magnet. This problem is sensitive to discontinuities in…Paul Heistracher, Claas Abert, Florian Bruckner et al.·Jul 16, 2021SaveLearn
Finding well-optimized special quasirandom structures with decision diagramThe advanced data structure of the zero-suppressed binary decision diagram (ZDD) enables us to efficiently enumerate nonequivalent substitutional structures. Not only can the ZDD store a vast number…Kohei Shinohara, Atsuto Seko, Takashi Horiyama et al.·Jul 16, 2021SaveLearn
TCAD Modeling of Cryogenic nMOSFET ON-State Current and Subthreshold SlopeIn this paper, through careful calibration, we demonstrate the possibility of using a single set of models and parameters to model the ON current and Sub-threshold Slope (SS) of an nMOSFET at 300K…Prabjot Dhillon, Nguyen Cong Dao, Nguyen Cong Dao et al.·Jul 15, 2021SaveLearn
Vector potential-based MHD solver for non-periodic flows using Fourier continuation expansionsA high-order method to evolve in time electromagnetic and velocity fields in conducting fluids with non-periodic boundaries is presented. The method has a small overhead compared with fast FFT-based…Mauro Fontana, Pablo D. Mininni, Oscar P. Bruno et al.·Jul 15, 2021SaveLearn
Speeding up explicit numerical evaluation methods for micromagnetic simulations using demagnetizing field polynomial extrapolationThe performance of numerical micromagnetic models is limited by the demagnetizing field computation, which typically accounts for the majority of the computation time. For magnetization dynamics…Serban Lepadatu·Jul 14, 2021SaveLearn
A fast-converging scheme for the Phonon Boltzmann equation with dual relaxation timesCallaway's dual relaxation times model, which takes into account the normal and resistive scatterings of phonon, is used to describe the heat conduction in materials like graphene. For steady-state…Jia Liu, Lei Wu·Jul 14, 2021SaveLearn
Tempering stochastic density functional theoryWe introduce a tempering approach with stochastic density functional theory (sDFT), labeled t-sDFT, which reduces the statistical errors in the estimates of observable expectation values. This is…Minh Nguyen, Wenfei Li, Yangtao Li et al.·Jul 13, 2021SaveLearn
QTRAJ 1.0: A Lindblad equation solver for heavy-quarkonium dynamicsWe introduce an open-source package called QTraj that solves the Lindblad equation for heavy-quarkonium dynamics using the quantum trajectories algorithm. The package allows users to simulate the…Hisham Ba Omar, Miguel Ángel Escobedo, Ajaharul Islam et al.·Jul 13, 2021SaveLearn
Representing individual electronic states for machine learning GW band structures of 2D materialsChoosing optimal representation methods of atomic and electronic structures is essential when machine learning properties of materials. We address the problem of representing quantum states of…Nikolaj Rørbæk Knøsgaard, Kristian Sommer Thygesen·Jul 13, 2021SaveLearn
Analog Computing for Molecular DynamicsModern analog computers are ideally suited to solving large systems of ordinary differential equations at high speed with low energy consumtion and limited accuracy. In this article, we survey N-body…Sven Köppel, Alexandra Krause, Bernd Ulmann·Jul 13, 2021SaveLearn
3D Acoustic-Elastic Coupling with Gravity: The Dynamics of the 2018 Palu, Sulawesi Earthquake and TsunamiWe present a highly scalable 3D fully-coupled Earth & ocean model of earthquake rupture and tsunami generation. We model seismic, acoustic and surface gravity wave propagation in elastic (Earth) and…Lukas Krenz, Carsten Uphoff, Thomas Ulrich et al.·Jul 13, 2021SaveLearn
Recent advances in Bayesian optimization with applications to parameter reconstruction in optical nano-metrologyParameter reconstruction is a common problem in optical nano metrology. It generally involves a set of measurements, to which one attempts to fit a numerical model of the measurement process. The…Matthias Plock, Sven Burger, Philipp-Immanuel Schneider·Jul 12, 2021SaveLearn