Physics-Informed Supervised Residual Learning for Electromagnetic ModelingIn this study, physics-informed supervised residual learning (PhiSRL) is proposed to enable an effective, robust, and general deep learning framework for 2D electromagnetic (EM) modeling. Based on…Tao Shan, Jinhong Zeng, Xiaoqian Song et al.·Apr 27, 2021SaveLearn
Computing the coefficients of transformations between oscillator statesA program is created to compute recursively the Moshinsky brackets. It is very fast and provides highly accurate results. In the case of the double-precision computations with a single-processor…V. D. Efros·Apr 26, 2021SaveLearn
A direct relaxation process for particle methods in gas kinetic theoryThe multi-scale flow mechanism is crucial for force and heat loaded on near-space and reentry vehicles, the control of spacecraft by thrusters, the propelling and cooling of MEMS, etc. Since the…Sirui Yang, Sha Liu, Chengwen Zhong et al.·Apr 25, 2021SaveLearn
Revisiting the dynamics of Bose-Einstein condensates in a double well by deep learning with a hybrid networkDeep learning, accounting for the use of an elaborate neural network, has recently been developed as an efficient and powerful tool to solve diverse problems in physics and other sciences. In the…Shurui Li, Jianqin Xu, Jing Qian et al.·Apr 25, 2021SaveLearn
Mass-Zero constrained dynamics and statistics for the shell model in magnetic fieldIn several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables…David D. Girardier, Alessandro Coretti, Giovanni Ciccotti et al.·Apr 23, 2021SaveLearn
Quantum ESPRESSO toward the exascaleQuantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for…Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà et al.·Apr 21, 2021SaveLearn
MFDFA: Efficient Multifractal Detrended Fluctuation Analysis in PythonMultifractal detrended fluctuation analysis (MFDFA) has become a central method to characterise the variability and uncertainty in empiric time series. Extracting the fluctuations on different…Leonardo Rydin Gorjão, Galib Hassan, Jürgen Kurths et al.·Apr 21, 2021SaveLearn
Tuning symplectic integrators is easy and worthwhileMany applications in computational physics that use numerical integrators based on splitting and composition can benefit from the development of optimized algorithms and from choosing the best…Robert I McLachlan·Apr 20, 2021SaveLearn
Fermion Sign Problem in Path Integral Monte Carlo Simulations: Grand-canonical ensembleWe present a practical analysis of the fermion sign problem in fermionic path integral Monte Carlo (PIMC) simulations in the grand-canonical ensemble (GCE). As a representative model system, we…Tobias Dornheim·Apr 20, 2021SaveLearn
A new method to dispatch split particles in Particle-In-Cell codesParticle-In-Cell codes are widely used for plasma physics simulations. It is often the case that particles within a computational cell need to be split to improve the statistics or, in the case of…Roch Smets, Nicolas Aunais, ANdrea Ciardi et al.·Apr 20, 2021SaveLearn
A model-based iterative learning approach for diffuse optical tomographyDiffuse optical tomography (DOT) utilises near-infrared light for imaging spatially distributed optical parameters, typically the absorption and scattering coefficients. The image reconstruction…Meghdoot Mozumder, Andreas Hauptmann, Ilkka Nissilä et al.·Apr 19, 2021SaveLearn
Bayesian learning of thermodynamic integration and numerical convergence for accurate phase diagramsAccurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework…V. Ladygin, I. Beniya, E. Makarov et al.·Apr 19, 2021SaveLearn
Effect of base-pair sequence on B-DNA thermal conductivityThe thermal conductivity of double-stranded (ds) B-DNA was systematically investigated using classical molecular dynamics (MD) simulations. The effect of changing base-pairs on the thermal…Vignesh Mahalingam, Dineshkumar Harursampath·Apr 19, 2021SaveLearn
Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of AtomsWe push the boundaries of electronic structure-based ab-initio molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods…Robert Schade, Tobias Kenter, Hossam Elgabarty et al.·Apr 16, 2021SaveLearn
CRKSPH-compatible discretization of the SUPG and SAAF transport equationsThe self-adjoint angular flux and streamline-upwind Petrov-Galerkin transport equations are discretized using reproducing kernels with the collocation method to produce a discretization that is…Brody R. Bassett, J. Michael Owen·Apr 16, 2021SaveLearn
A New Scheme for Solving High-Order DG Discretizations of Thermal Radiative Transfer using the Variable Eddington Factor MethodWe present a new approach for solving high-order thermal radiative transfer (TRT) using the Variable Eddington Factor (VEF) method (also known as quasidiffusion). Our approach leverages the VEF…Ben C. Yee, Samuel S. Olivier, Ben S. Southworth et al.·Apr 15, 2021SaveLearn
A New Fast Monte Carlo Code for Solving Radiative Transfer Equations based on Neumann SolutionIn this paper, we proposed a new Monte Carlo radiative transport (MCRT) scheme, which is based completely on the Neumann series solution of Fredholm integral equation. This scheme indicates that the…Xiao-lin Yang, Jian-cheng Wang, Chu-yuan Yang·Apr 14, 2021SaveLearn
Tungsten boride shields in a spherical tokamakThe favourable properties of tungsten borides for shielding the central High Temperature Superconductor (HTS) core of a spherical tokamak fusion power plant are modelled using the MCNP code. The…Colin G Windsor, Jack O Astbury, James Davidson et al.·Apr 14, 2021SaveLearn
Porting CMS Heterogeneous Pixel Reconstruction to KokkosProgramming for a diverse set of compute accelerators in addition to the CPU is a challenge. Maintaining separate source code for each architecture would require lots of effort, and development of…Taylor Childers, Matti J. Kortelainen, Martin Kwok et al.·Apr 14, 2021SaveLearn
QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principlesWe give a detailed presentation of the theory and numerical implementation of an expression for the adiabatic energy flux in extended systems, derived from density-functional theory. This expression…Aris Marcolongo, Riccardo Bertossa, Davide Tisi et al.·Apr 13, 2021SaveLearn
On Uncertainty Quantification in the Parametrization of Newman-type Models of Lithium-ion BatteriesWe consider the problem of parameterizing Newman-type models of Li-ion batteries focusing on quantifying the inherent uncertainty of this process and its dependence on the discharge rate. In order to…Jose Morales Escalante, Smita Sahu, Jamie M. Foster et al.·Apr 12, 2021SaveLearn
Controllable Spin Current in van der Waals Ferromagnet Fe3GeTe2The control of spin current is pivotal for spintronic applications, especially for spin-orbit torque devices. Spin Hall effect (SHE) is a prevalent method to generate spin current. However, it is…Jiaqi Zhou, Jean-Christophe Charlier·Apr 12, 2021SaveLearn
HSMA: An O(N) electrostatics package implemented in LAMMPSWe implement two recently developed fast Coulomb solvers, HSMA3D [J. Chem. Phys. 149 (8) (2018) 084111] and HSMA2D [J. Chem. Phys. 152 (13) (2020) 134109], into a new user package HSMA for molecular…Jiuyang Liang, Jiaxing Yuan, Zhenli Xu·Apr 12, 2021SaveLearn
Application of Grey System Theory in Approximate Calculation of Wave Packet EvolutionThe study of wave packet is of great significance in quantum mechanics, optics and fluid mechanics. However, in order to solve the strict evolution behavior of wave packet, it is necessary not only…Jiayu Ni, Linfeng Ye, Dehong Gao et al.·Apr 10, 2021SaveLearn
High Performance Implementation of Boris Particle Pusher on DPC++. A First Look at oneAPINew hardware architectures open up immense opportunities for supercomputer simulations. However, programming techniques for different architectures vary significantly, which leads to the necessity of…Valentin Volokitin, Alexey Bashinov, Evgeny Efimenko et al.·Apr 9, 2021SaveLearn