A finite volume coupled level set and volume of fluid method with a mass conservation step for simulating two-phase flowsThis paper presents a finite volume method for simulating two-phase flows using a level set approach coupled with volume of fluid method capable of simulating sharp fluid interfaces. The efficiency…Konstantinos G. Lyras, Jack Lee·Oct 5, 2021SaveLearn
Development of Kinetic Energy Density Functional Using Response Function Defined on the Energy CoordinateA kinetic energy functional Ee was developed within the framework of the density-functional theory (DFT) based on the energy electron density for the purpose of realizing the orbital-free DFT. The…Hideaki Takahashi·Oct 5, 2021SaveLearn
Discovery of interpretable structural model errors by combining Bayesian sparse regression and data assimilation: A chaotic Kuramoto-Sivashinsky test caseModels of many engineering and natural systems are imperfect. The discrepancy between the mathematical representations of a true physical system and its imperfect model is called the model error.…Rambod Mojgani, Ashesh Chattopadhyay, Pedram Hassanzadeh·Oct 1, 2021SaveLearn
Highly Optimized Full-Core Reactor Simulations on SummitNek5000/RS is a highly-performant open-source spectral element code for simulation of incompressible and low-Mach fluid flow, heat transfer, and combustion with a particular focus on turbulent flows…Paul Fischer, Elia Merzari, Misun Min et al.·Oct 1, 2021SaveLearn
General Inverse Design of Thin-Film Metamaterials With Convolutional Neural NetworksThe design of metamaterials which support unique optical responses is the basis for most thin-film nanophotonics applications. In practice this inverse design problem can be difficult to solve…Andrew Lininger, Michael Hinczewski, Giuseppe Strangi·Oct 1, 2021SaveLearn
Solving the time-independent Schr\"odinger equation for chains of coupled excitons and phonons using tensor trainsWe demonstrate how to apply the tensor-train format to solve the time-independent Schr\"odinger equation for quasi one-dimensional excitonic chain systems with and without periodic boundary…Patrick Gelß, Rupert Klein, Sebastian Matera et al.·Sep 30, 2021SaveLearn
Physics and Equality Constrained Artificial Neural Networks: Application to Forward and Inverse Problems with Multi-fidelity Data FusionPhysics-informed neural networks (PINNs) have been proposed to learn the solution of partial differential equations (PDE). In PINNs, the residual form of the PDE of interest and its boundary…Shamsulhaq Basir, Inanc Senocak·Sep 30, 2021SaveLearn
Reacting condensed phase explosives in direct contactIn this article we present a new formulation and an associated algorithm for the simultaneous numerical simulation of multiple condensed phase explosives in direct contact with each other, which may…Riccardo Demattè, Louisa Michael, Nikolaos Nikiforakis·Sep 29, 2021SaveLearn
Optimized phonon band discretization scheme for efficiently solving the non-gray Boltzmann transport equationPhonon Boltzmann transport equation (BTE) is an important tool for studying the nanoscale thermal transport. Because phonons have a large spread in their properties, the non-gray (i.e. considering…Yue Hu, Yongxing Shen, Hua Bao·Sep 28, 2021SaveLearn
The SpinParser software for pseudofermion functional renormalization group calculations on quantum magnetsWe present the SpinParser open-source software [ https://github.com/fbuessen/SpinParser ]. The software is designed to perform pseudofermion functional renormalization group (pf-FRG) calculations for…Finn Lasse Buessen·Sep 27, 2021SaveLearn
Regularization of Complex Langevin MethodThe complex Langevin method, a numerical method used to compute the ensemble average with a complex partition function, often suffers from runaway instability. We study the regularization of the…Zhenning Cai, Yang Kuang, Hong Kiat Tan·Sep 27, 2021SaveLearn
Learning the GENERIC evolutionWe propose a novel approach for learning the evolution that employs differentiable neural networks to approximate the full GENERIC structure. Instead of manually choosing the fitted parameters, we…Martin Šípka, Michal Pavelka·Sep 26, 2021SaveLearn
Staggered mesh method for correlation energy calculations of solids: Random phase approximation in direct ring coupled cluster doubles and adiabatic connection formalismsWe propose a staggered mesh method for correlation energy calculations of periodic systems under the random phase approximation (RPA), which generalizes the recently developed staggered mesh method…Xin Xing, Lin Lin·Sep 25, 2021SaveLearn
Scaling properties of scale-free networks in degree-thresholding renormalization flowsWe study the statistical properties of observables of scale-free networks in the degree-thresholding renormalization (DTR) flows. For BA scale-free networks with different sizes, we find that their…Dan Chen, Defu Cai, Housheng Su·Sep 25, 2021SaveLearn
express: extensible, high-level workflows for swifter ab initio materials modelingIn this work, we introduce an open-source Julia project, express, an extensible, high-throughput, high-level workflow framework that aims to automate ab initio…Qi Zhang, Chaoxuan Gu, Jingyi Zhuang et al.·Sep 24, 2021SaveLearn
Plasmon-polariton modes in fullerenesIt is well known that collective electronic excitations in fullerene C60 are manifested as Mie plasmons, and in graphene (the limiting case of an infinitely large fullerene) collective…N. L. Matsko·Sep 23, 2021SaveLearn
Implementation and Parallel Optimization of the Lees-Edwards Boundary Condition in ESPResSo++The Lees-Edwards boundary condition (LEbc) was first developed by Lees and Edwards in 1970s. The current implementation of LEbc in the ESPResSo++ MD software package provides a new possibility in…Zhen-Hao Xu, James Vance, Nikita Tretyakov et al.·Sep 23, 2021SaveLearn
Improving the accuracy of the neuroevolution machine learning potential for multi-component systemsIn a previous paper [Fan Z et al. 2021 Phys. Rev. B, 104, 104309], we developed the neuroevolution potential (NEP), a framework of training neural network based machine-learning…Zheyong Fan·Sep 22, 2021SaveLearn
HiPACE++: a portable, 3D quasi-static Particle-in-Cell codeModeling plasma accelerators is a computationally challenging task and the quasi-static particle-in-cell algorithm is a method of choice in a wide range of situations. In this work, we present the…Severin Diederichs, Carlo Benedetti, Axel Huebl et al.·Sep 21, 2021SaveLearn
Magnetocaloric Effect in Two-Dimensional Diluted Ising Model: Appearance of Frustrations in the Ground StateThe magnetocaloric effect in a two-dimensional Ising model is considered for different ratios between parameters of inter-site repulsion of nonmagnetic impurities and exchange coupling. Classical…A. V. Shadrin, V. A. Ulitko, Yu. D. Panov·Sep 21, 2021SaveLearn
A p-multigrid compact gas-kinetic scheme for steady-state accelerationIn this paper, the high-order compact gas-kinetic scheme (CGKS) on three-dimensional hybrid unstructured mesh is further developed with the p-multigrid technique for steady-state solution…Xing Ji, Wei Shyy, Kun Xu·Sep 21, 2021SaveLearn
On the Courant-Friedrichs-Lewy condition for numerical solvers of the coagulation equationEvolving the size distribution of solid aggregates challenges simulations of young stellar objects. Among other difficulties, generic formulae for stability conditions of explicit solvers provide…G. Laibe, M. Lombart·Sep 20, 2021SaveLearn
Accelerating the 3D-RISM theory of molecular solvation with treecode summation and cut-offsThe 3D reference interaction site model (3D-RISM) of molecular solvation is a powerful tool for computing the equilibrium thermodynamics and density distributions of solvents, such as water and…Leighton Wilson, Robert Krasny, Tyler Luchko·Sep 20, 2021SaveLearn
Assessment of diffuse-interface methods for compressible multiphase fluid flows and elastic-plastic deformation in solidsThis work describes three diffuse-interface methods for the simulation of immiscible, compressible multiphase fluid flows and elastic-plastic deformation in solids. The first method is the…Suhas S. Jain, Michael C. Adler, Jacob R. West et al.·Sep 20, 2021SaveLearn
Dynamical symmetry breaking through AI: The dimer self-trapping transitionThe nonlinear dimer obtained through the nonlinear Schr\"odinger equation has been a workhorse for the discovery the role nonlinearity plays in strongly interacting systems. While the analysis of…G. P. Tsironis, G. D. Barmparis, D. K. Campbell·Sep 20, 2021SaveLearn