Solution of the Schrodinger equation for quasi-one-dimensional materials using helical wavesWe formulate and implement a spectral method for solving the Schrodinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic…Shivang Agarwal, Amartya S. Banerjee·Oct 21, 2022SaveLearn
Adjoint-based Control of Three Dimensional Stokes DropletsWe develop a continuous adjoint formulation and implementation for controlling the deformation of clean, neutrally buoyant droplets in Stokes flow through farfield velocity boundary conditions. The…Alexandru Fikl, Daniel J. Bodony·Oct 21, 2022SaveLearn
A first numerical investigation of a recent radiation reaction model and comparison to the Landau-Lifschitz modelIn recent work we presented an explicit and non-perturbative derivation of the classical radiation reaction force for a cut-off modelled by a special choice of tubes of finite radius around the…Christian Bild, Dirk - André Deckert, Hartmut Ruhl·Oct 21, 2022SaveLearn
Hybridised multigrid preconditioners for a compatible finite element dynamical coreCompatible finite element discretisations for the atmospheric equations of motion have recently attracted considerable interest. Semi-implicit timestepping methods require the repeated solution of a…Jack D. Betteridge, Colin J. Cotter, Thomas H. Gibson et al.·Oct 21, 2022SaveLearn
First-principle calculations of plasmon excitations in graphene,silicene and germanenePlasmon excitations in graphene, silicene and germanene are studied using linear-response time dependent density functional theory within the random phase approximation (RPA). Here, we examine both…Pengfei Li, Rong Shi, Peize Lin et al.·Oct 21, 2022SaveLearn
Neural Networks as Effective Surrogate Models of Radio-Frequency Quadrupole Particle Accelerator SimulationsRadio-Frequency Quadrupoles (RFQs) are multi-purpose linear particle accelerators that simultaneously bunch and accelerate charged particle beams. They are ubiquitous in accelerator physics,…Joshua Villarreal, Daniel Winklehner, Daniel Koser et al.·Oct 20, 2022SaveLearn
Developments in Performance and Portability for MadGraph5aMC@NLOEvent generators simulate particle interactions using Monte Carlo techniques, providing the primary connection between experiment and theory in experimental high energy physics. These software…Andrea Valassi, Taylor Childers, Laurence Field et al.·Oct 20, 2022SaveLearn
Spectral solver for Cauchy problems in polar coordinates using discrete Hankel transformsWe introduce a Fourier-Bessel-based spectral solver for Cauchy problems featuring Laplacians in polar coordinates under homogeneous Dirichlet boundary conditions. We use FFTs in the azimuthal…Rundong Zhou, Nicolas Grisouard·Oct 18, 2022SaveLearn
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular SimulationsMolecular dynamics (MD) simulation techniques are widely used for various natural science applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab-initio…Xiang Fu, Zhenghao Wu, Wujie Wang et al.·Oct 13, 2022SaveLearn
Data-driven construction of stochastic reduced dynamics encoded with non-Markovian featuresOne important problem in constructing the reduced dynamics of molecular systems is the accurate modeling of the non-Markovian behavior arising from the dynamics of unresolved variables. The main…Zhiyuan She, Pei Ge, Huan Lei·Oct 11, 2022SaveLearn
A Posteriori Error Estimate and Adaptivity for QM/MM Models of Crystalline DefectsHybrid quantum/molecular mechanics (QM/MM) models play a pivotal role in molecular simulations. These models provide a balance between accuracy, surpassing pure MM models, and computational…Yangshuai Wang, James R. Kermode, Christoph Ortner et al.·Oct 10, 2022SaveLearn
A hyperbolic-elliptic PDE model and conservative numerical method for gravity-dominated variably-saturated groundwater flowRichards equation is often used to represent two-phase fluid flow in an unsaturated porous medium when one phase is much heavier and more viscous than the other. However, it cannot describe the fully…Mohammad Afzal Shadab, Marc Andre Hesse·Oct 10, 2022SaveLearn
Investigation of inverse design of multilayer thin-films with conditional invertible Neural NetworksThe task of designing optical multilayer thin-films regarding a given target is currently solved using gradient-based optimization in conjunction with methods that can introduce additional thin-film…Alexander Luce, Ali Mahdavi, Heribert Wankerl et al.·Oct 10, 2022SaveLearn
Study on dynamic model of multi-particle spring systemGenerally, multi-particle spring system is an important and widely used physical model. However, with the increase of the number of particles, the difficulty of solving the kinematic trajectory of…Xiao-Yun Wang, Jiyuan Zhang·Oct 10, 2022SaveLearn
Hyperactive Learning (HAL) for Data-Driven Interatomic PotentialsData-driven interatomic potentials have emerged as a powerful class of surrogate models for ab initio potential energy surfaces that are able to reliably predict macroscopic properties with…Cas van der Oord, Matthias Sachs, Dávid Péter Kovács et al.·Oct 9, 2022SaveLearn
Computing non-equilibrium trajectories by a deep learning approachPredicting the occurence of rare and extreme events in complex systems is a well-known problem in non-equilibrium physics. These events can have huge impacts on human societies. New approaches have…Eric Simonnet·Oct 8, 2022SaveLearn
A multi-physics method for fracture and fragmentation at high strain-ratesThis work outlines a diffuse interface method for the study of fracture and fragmentation in ductile metals at high strain-rates in Eulerian finite volume simulations. The work is based on an…Tim Wallis, Philip T. Barton, Nikolaos Nikiforakis·Oct 8, 2022SaveLearn
A δ f PIC method with Forward-Backward Lagrangian reconstructionsIn this work we describe a δ f particle simulation method where the bulk density is periodically remapped on a coarse spline grid using a Forward-Backward Lagrangian (FBL) approach. This…Martin Campos Pinto, Merlin Pelz, Pierre-Henri Tournier·Oct 7, 2022SaveLearn
Memory-Efficient Recursive Evaluation of 3-Center Gaussian IntegralsTo improve the efficiency of Gaussian integral evaluation on modern accelerated architectures FLOP-efficient Obara-Saika-based recursive evaluation schemes are optimized for the memory footprint. For…Andrey Asadchev, Edward F. Valeev·Oct 6, 2022SaveLearn
Assessing radiomics feature stability with simulated CT acquisitionsMedical imaging quantitative features had once disputable usefulness in clinical studies. Nowadays, advancements in analysis techniques, for instance through machine learning, have enabled…Kyriakos Flouris, Oscar Jimenez-del-Toro, Christoph Aberle et al.·Oct 6, 2022SaveLearn
A Fast Butterfly-compressed Hadamard-Babich Integrator for High-Frequency Helmholtz Equations in Inhomogeneous Media with Arbitrary SourcesWe present a butterfly-compressed representation of the Hadamard-Babich (HB) ansatz for the Green's function of the high-frequency Helmholtz equation in smooth inhomogeneous media. For a…Yang Liu, Jian Song, Robert Burridge et al.·Oct 6, 2022SaveLearn
Computing hydrodynamic interactions in confined doubly-periodic geometries in linear timeWe develop a linearly-scaling variant of the Force Coupling Method [K. Yeo and M. R. Maxey, J. Fluid Mech. 649, 205-231 (2010)] for computing hydrodynamic interactions among particles confined to a…Aref Hashemi, Raul P. Pelaez, Sachin Natesh et al.·Oct 4, 2022SaveLearn
Modeling Incomplete Conformality during Atomic Layer Deposition in High Aspect Ratio StructuresAtomic layer deposition allows for precise control over film thickness and conformality. It is a critical enabler of high aspect ratio structures, such as 3D NAND memory, since its self-limiting…Luiz Felipe Aguinsky, Frâncio Rodrigues, Tobias Reiter et al.·Oct 3, 2022SaveLearn
Time-Reversible Thermodynamic Irreversibility : One-Dimensional Heat-Conducting Oscillators and Two-Dimensional Newtonian ShockwavesWe analyze the time-reversible mechanics of two irreversible simulation types. The first is a dissipative one-dimensional heat-conducting oscillator exposed to a temperature gradient in a…William Graham Hoover, Carol Griswold Hoover·Oct 2, 2022SaveLearn
On the algorithm to perform Monte Carlo simulations in cells with constant volume and variable shapeIn simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases…A. Baumketner·Oct 2, 2022SaveLearn