A diffuse interface method for simulation-based screening of heat transfer processes with complex geometriesFrequently, the design of physicochemical processes requires screening of large numbers of alternative designs with complex geometries. These geometries may result in conformal meshes which introduce…E. J. Monte, J. Lowman, N. M. Abukhdeir·Jan 18, 2021SaveLearn
Mixed Precision Fermi-Operator Expansion on Tensor Cores From a Machine Learning PerspectiveWe present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure calculations using tensor core units. A performance…Joshua Finkelstein, Justin Smith, Susan M. Mniszewski et al.·Jan 16, 2021SaveLearn
On the design of Monte-Carlo particle coagulation solver interface: a CPU/GPU Super-Droplet Method case study with PySDMSuper-Droplet Method (SDM) is a probabilistic Monte-Carlo-type model of particle coagulation process, an alternative to the mean-field formulation of Smoluchowski. SDM as an algorithm has linear…Piotr Bartman, Sylwester Arabas·Jan 15, 2021SaveLearn
Hybrid analysis and modeling for next generation of digital twinsThe physics-based modeling has been the workhorse for many decades in many scientific and engineering applications ranging from wind power, weather forecasting, and aircraft design. Recently,…Suraj Pawar, Shady E. Ahmed, Omer San et al.·Jan 14, 2021SaveLearn
Simulation Scenarios in One-Dimensional Self-Gravitating SystemWe study and compare different numerical differential equation solvers on the basis of numerical complexity, energy conservation, and stable solution in phase-space for the Simple Harmonic…Suman Pramanick·Jan 14, 2021SaveLearn
Electroabsorption by confined excitons with Gaussian interaction potentialWe consider the effects of electron-hole interaction, 2D confinement and applied electric field on direct allowed transitions in III-V semiconductors, with InGaAs as a study case. Instead of Coulomb…Yuriy D. Sibirmovsky, Ivan S. Vasil'evskii, Nikolay I. Kargin·Jan 14, 2021SaveLearn
Monolayer H-Si-P Semiconductors: Structural stability, electronic structure, optical properties, and Prospects for photocatalytic water splittingGroup IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and…X. Q. Shu, J. H. Lin, H. Zhang·Jan 14, 2021SaveLearn
Modelling of an Ionic Electroactive Polymer by the Thermodynamics of Linear Irreversible ProcessesIonic polymer-metal composites consist in a thin film of electro-active polymers (Nafion R for example) sandwiched between two metallic electrodes. They can be used as sensors or actuators. The…Mireille Tixier, Joël Pouget·Jan 12, 2021SaveLearn
A consistent and conservative model and its scheme for N-phase-M-component incompressible flowsIn the present work, we propose a consistent and conservative model for multiphase and multicomponent incompressible flows, where there can be arbitrary numbers of phases and components. Each phase…Ziyang Huang, Guang Lin, Arezoo M. Ardekani·Jan 12, 2021SaveLearn
A novel momentum-conserving, mass-momentum consistent method for interfacial flows involving large density contrastsWe propose a novel method for the direct numerical simulation of interfacial flows involving large density contrasts, using a Volume-of-Fluid method. We employ the conservative formulation of the…Sagar Pal, Daniel Fuster, Stéphane Zaleski·Jan 11, 2021SaveLearn
Cubature rules for weakly and fully compressible off-lattice Boltzmann methodsOff-lattice Boltzmann methods increase the flexibility and applicability of lattice Boltzmann methods by decoupling the discretizations of time, space, and particle velocities. However, the velocity…Dominik Wilde, Andreas Krämer, Mario Bedrunka et al.·Jan 11, 2021SaveLearn
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic PotentialsThis work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular…Simon Batzner, Albert Musaelian, Lixin Sun et al.·Jan 8, 2021SaveLearn
An improved equation of state for air plasma simulationsThis work is concerned with the development of a novel, accurate equation of state for describing partially ionised air plasma in local thermodynamic equilibrium. One key application for this new…Frederik Träuble, Stephen Millmore, Nikolaos Nikiforakis·Jan 8, 2021SaveLearn
Bayesian optimization with improved scalability and derivative information for efficient design of nanophotonic structuresWe propose the combination of forward shape derivatives and the use of an iterative inversion scheme for Bayesian optimization to find optimal designs of nanophotonic devices. This approach widens…Xavier Garcia-Santiago, Sven Burger, Carsten Rockstuhl et al.·Jan 8, 2021SaveLearn
Symmetry-adapted graph neural networks for constructing molecular dynamics force fieldsMolecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics.…Zun Wang, Chong Wang, Sibo Zhao et al.·Jan 8, 2021SaveLearn
High-degeneracy Potts coarseningI examine the fate of a kinetic Potts ferromagnet with a high ground-state degeneracy that undergoes a deep quench to zero-temperature. I consider single spin-flip dynamics on triangular lattices of…James Denholm·Jan 7, 2021SaveLearn
Monte Carlo calculations for simulating electron scattering in gas phaseHere we present the derivation, description and results of a Monte Carlo-based algorithm for simulating inelastic scattering of photo-electrons when passing through some scattering medium, such as a…Lukas Pielsticker, Robert Schlögl, Mark Greiner·Jan 5, 2021SaveLearn
Molecular dynamics lattice gas equilibrium distribution function for Lennard-Jones particlesThe molecular dynamics lattice gas method maps a molecular dynamics simulation onto a lattice gas using a coarse-graining procedure. This is a novel fundamental approach to derive the lattice…Aleksandra Pachalieva, Alexander J. Wagner·Jan 4, 2021SaveLearn
Time-domain investigation of a cylindrical acoustic external cloakSpace folding techniques based on non-monotonic transforms lead to a new class of cylindrical isotropic acoustic cloaks with a constant negative density and a spatially varying negative bulk modulus.…Sebastien Guenneau, Bruno Lombard, Cedric Bellis·Dec 30, 2020SaveLearn
An adaptive planewave method for electronic structure calculationsWe propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an…Beilei Liu, Huajie Chen, Geneviève Dusson et al.·Dec 29, 2020SaveLearn
Curved boundary conditions of the lattice Boltzmann method for simulating microgaseous flows in the slip flow regimeThe lattice Boltzmann method (LBM) has shown its promising capability in simulating microscale gas flows. However, the suitable boundary condition is still one of the critical issues for the LBM to…Liang Wang, Shi Tao, Junjie Hu et al.·Dec 29, 2020SaveLearn
Approximating Excited States using Neural NetworksRecently developed neural network-based wave function methods are capable of achieving state-of-the-art results for finding the ground state in real space. In this work, a neural network-based method…Yimeng Min·Dec 24, 2020SaveLearn
Metadynamics sampling in atomic environment space for collecting training data for machine learning potentialsThe universal mathematical form of machine-learning potentials (MLPs) shifts the core of development of interatomic potentials to collecting proper training data. Ideally, the training set should…Dongsun Yoo, Jisu Jung, Wonseok Jeong et al.·Dec 24, 2020SaveLearn
Operator learning for predicting multiscale bubble growth dynamicsSimulating and predicting multiscale problems that couple multiple physics and dynamics across many orders of spatiotemporal scales is a great challenge that has not been investigated systematically…Chensen Lin, Zhen Li, Lu Lu et al.·Dec 23, 2020SaveLearn
Highly tunable charge transport in defective graphene nanoribbons under external local forces and constraints: A hybrid computational studyIn this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces,…Mahnoosh Rostami, Isa Ahmadi, Farhad Khoeini·Dec 22, 2020SaveLearn