Large Second-Harmonic Generation and Linear Electro-Optic Effect in Trigonal Selenium and TelluriumTrigonal selenium and tellurium crystalize in helical chain-like structures and thus possess interesting properties such as current-induced spin polarization, gyrotropic effects and nonlinear optical…Meijuan Cheng, Shunqing Wu, Zi-Zhong Zhu et al.·Apr 3, 2019SaveLearn
Unified Gas-kinetic Wave-Particle Methods III: Multiscale Photon TransportIn this paper, we extend the unified gas-kinetic wave-particle (UGKWP) method to the multiscale photon transport. In this method, the photon free streaming and scattering processes are treated in an…Weiming Li, Chang Liu, Yajun Zhu et al.·Apr 3, 2019SaveLearn
Neural networks-based variationally enhanced samplingSampling complex free energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a direct approach…Luigi Bonati, Yue-Yu Zhang, Michele Parrinello·Apr 2, 2019SaveLearn
A Constrained Transport Method for the Solution of the Resistive Relativistic MHD EquationsWe describe a novel Godunov-type numerical method for solving the equations of resistive relativistic magnetohydrodynamics. In the proposed approach, the spatial components of both magnetic and…A. Mignone, G. Mattia, G. Bodo et al.·Apr 2, 2019SaveLearn
Ferroelectricity with Asymmetric Hysteresis in Metallic LiOsO3 Ultrathin FilmsBulk LiOsO3 was experimentally identified as a "ferroelectric" metal where polar distortions coexist with metallicity [Shi et al., Nature Materials 12, 1024 (2013)]. It is generally believed…Jinlian Lu, Gong Chen, Wei Luo et al.·Apr 2, 2019SaveLearn
A general-purpose element-based approach to compute dispersion relations in periodic materials with existing finite element codesIn most of standard Finite Element (FE) codes it is not easy to calculate dispersion relations from periodic materials. Here we propose a new strategy to calculate such dispersion relations with…Camilo Valencia, Juan Gomez, Nicolás Guarín-Zapata·Apr 2, 2019SaveLearn
Fast, accurate, and transferable many-body interatomic potentials by symbolic regressionThe length and time scales of atomistic simulations are limited by the computational cost of the methods used to predict material properties. In recent years there has been great progress in the use…Alberto Hernandez, Adarsh Balasubramanian, Fenglin Yuan et al.·Apr 1, 2019SaveLearn
Rotating magnetic field driven antiferromagnetic domain wall motion: Role of Dzyaloshinskii-Moriya interactionIn this work, we study the rotating magnetic field driven domain wall (DW) motion in antiferromagnetic nanowires, using the micromagnetic simulations of the classical Heisenberg spin model. We show…W. H. Li, Z. Y. Chen, D. L. Wen et al.·Apr 1, 2019SaveLearn
Dual-Time Smoothed Particle Hydrodynamics for Incompressible Fluid SimulationIn this paper we propose a dual-time stepping scheme for the Smoothed Particle Hydrodynamics (SPH) method. Dual-time stepping has been used in the context of other numerical methods for the…Prabhu Ramachandran, Abhinav Muta, Ramakrishna Mokkapati·Apr 1, 2019SaveLearn
Energy localization and excess fluctuations from long-range interactions in equilibrium molecular dynamicsMolecular Dynamics (MD) simulations of standard systems of interacting particles ("atoms") give excellent agreement with the equipartition theorem for the average energy, but we find that…Ralph V. Chamberlin, Vladimiro Mujica, Sergei Izvyekov et al.·Apr 1, 2019SaveLearn
Local reactive boundary scheme for lattice Boltzmann methodIn this paper, a boundary scheme is proposed for the two-dimensional five-velocity (D2Q5) lattice Boltzmann method with heterogeneous surface reaction, in which the unknown distribution function is…Long Jv, Chunhua Zhang, Zhaoli Guo·Apr 1, 2019SaveLearn
Relaxation-rate formula for the entropic lattice Boltzmann methodAn elegant and uniform relaxation-rate formula is presented for the entropic lattice Boltzmann method (ELBM). The formula not only guarantees the discrete time H-theorem at numerical level but also…Weifeng Zhao, Wen-An Yong·Apr 1, 2019SaveLearn
Comparison of Modern Langevin Integrators for Simulations of Coarse-Grained Polymer MeltsFor a wide range of phenomena, current computational ability does not always allow for fully atomistic simulations of high-dimensional molecular systems to reach time scales of interest.…Joshua Finkelstein, Giacomo Fiorin, Benjamin Seibold·Apr 1, 2019SaveLearn
Deep learning inter-atomic potential model for accurate irradiation damage simulationsWe propose a hybrid scheme that interpolates smoothly the Ziegler-Biersack-Littmark (ZBL) screened nuclear repulsion potential with a newly developed deep learning potential energy model. The…Hao Wang, Xun Guo, Linfeng Zhang et al.·Mar 31, 2019SaveLearn
A Truncation Error Estimation Scheme for the Finite Volume Method on Unstructured MeshesThis work is an attempt to develop an approximate scheme for estimating the volume-based truncation errors in the finite volume analysis of laminar flows. The volume-based truncation error is the net…Amir Reza Baserinia·Mar 30, 2019SaveLearn
A Roadmap for Discretely Energy-Stable Schemes for Dissipative Systems Based on a Generalized Auxiliary Variable with Guaranteed PositivityWe present a framework for devising discretely energy-stable schemes for general dissipative systems based on a generalized auxiliary variable. The auxiliary variable, a scalar number, can be defined…Zhiguo Yang, Suchuan Dong·Mar 30, 2019SaveLearn
Methods for suspensions of passive and active filamentsFlexible filaments and fibres are essential components of important complex fluids that appear in many biological and industrial settings. Direct simulations of these systems that capture the motion…S. F. Schoeller, A. K. Townsend, T. A. Westwood et al.·Mar 29, 2019SaveLearn
Supervised parallel-in-time algorithm for long-time Lagrangian simulations of stochastic dynamics: Application to hydrodynamicsLagrangian particle methods based on detailed atomic and molecular models are powerful computational tools for studying the dynamics of microscale and nanoscale systems. However, the maximum time…Ansel L. Blumers, Zhen Li, George Em Karniadakis·Mar 29, 2019SaveLearn
Automatic Differentiation using Operator Overloading (ADOO) for implicit resolution of hyperbolic single phase and two-phase flow modelsImplicit time integration schemes are widely used in computational fluid dynamics numerical codes to speed-up computations. Indeed, implicit schemes usually allow for less stringent time-step…François Fraysse, Richard Saurel·Mar 29, 2019SaveLearn
Towards sodium combustion modelling with liquid waterSolid and liquid sodium combustion with liquid water occurs through a thin gas layer where exothermic reactions happen with sodium and water vapors. It thus involves multiple interfaces separating…Damien Furfaro, Richard Saurel, Lucas David et al.·Mar 29, 2019SaveLearn
The "Sphered Cube": A New Method for the Solution of Partial Differential Equations in Cubical GeometryA new gridding technique for the solution of partial differential equations in cubical geometry is presented. The method is based on volume penalization, allowing for the imposition of a cubical…Keaton J. Burns, Daniel Lecoanet, Geoffrey M. Vasil et al.·Mar 29, 2019SaveLearn
A coupled implicit-explicit time integration method for compressible unsteady flowsThis paper addresses how two time integration schemes, the Heun's scheme for explicit time integration and the second-order Crank-Nicolson scheme for implicit time integration, can be coupled…Laurent Muscat, Guillaume Puigt, Marc Montagnac et al.·Mar 28, 2019SaveLearn
Using Gaussian process regression for efficient parameter reconstructionOptical scatterometry is a method to measure the size and shape of periodic micro- or nanostructures on surfaces. For this purpose the geometry parameters of the structures are obtained by…Philipp-Immanuel Schneider, Martin Hammerschmidt, Lin Zschiedrich et al.·Mar 28, 2019SaveLearn
Unified Gas-kinetic Wave-Particle Methods II: Multiscale Simulation on Unstructured MeshIn this paper, we present a unified gas-kinetic wave-particle (UGKWP) method on unstructured mesh for multiscale simulation of continuum and rarefied flow. Inheriting from the multicale transport in…Yajun Zhu, Chang Liu, Chengwen Zhong et al.·Mar 28, 2019SaveLearn
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous SolutionsWe present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational…Roberto Di Remigio, Tommaso Giovannini, Matteo Ambrosetti et al.·Mar 27, 2019SaveLearn