Studying Shallow and Deep Convolutional Neural Networks as Learned Numerical Schemes on the 1D Heat Equation and Burgers' EquationThis paper examines the coincidence of neural networks with numerical methods for solving spatiotemporal physical problems. Neural networks are used to learn predictive numerical models from…Alejandro Francisco Queiruga·Sep 17, 2019SaveLearn
Graph Nets for Partial Charge PredictionAtomic partial charges are crucial parameters for Molecular Dynamics (MD) simulations, molecular mechanics calculations, and virtual screening, as they determine the electrostatic contributions to…Yuanqing Wang, Josh Fass, Chaya D. Stern et al.·Sep 17, 2019SaveLearn
A general method to compute numerical dispersion errors and its application to stretched meshesThis article presents a new spectral analysis approach for dispersion error and a methodology to numerically evaluate it. In practice, this new analysis allows the numerical study of dispersion…J. Ruano, A. Baez Vidal, F. X. Trias et al.·Sep 17, 2019SaveLearn
Deep neural network solution of the electronic Schrödinger equation[New and updated results were published in Nature Chemistry, doi:10.1038/s41557-020-0544-y.] The electronic Schrödinger equation describes fundamental properties of molecules and materials, but can…Jan Hermann, Zeno Schätzle, Frank Noé·Sep 16, 2019SaveLearn
PSTGF : time-independent R-Matrix atomic electron-impact codeSTGF is a community code employed for outer-region R-matrix calculations, describing electron-impact collisional processes. It is widely recognised that the original version of STGF was written by M.…L. Fernández-Menchero, A. C. Conroy, C. P. Ballance et al.·Sep 16, 2019SaveLearn
Rethinking Metadynamics: from bias potentials to probability distributionsMetadynamics is an enhanced sampling method of great popularity, based on the on-the-fly construction of a bias potential that is function of a selected number of collective variables. We propose…Michele Invernizzi, Michele Parrinello·Sep 16, 2019SaveLearn
Two-dimensional transition metal oxides Mn2O3 realized quantum anomalous Hall effectThe quantum anomalous Hall effect is a intriguing topological nontrivial phase arising from spontaneous magnetization and spin-orbit coupling. However, the tremendously harsh realizing requirements…Ping Li, Tian-Yi Cai·Sep 16, 2019SaveLearn
Towards Unsupervised Segmentation of Extreme Weather EventsExtreme weather is one of the main mechanisms through which climate change will directly impact human society. Coping with such change as a global community requires markedly improved understanding…Adam Rupe, Karthik Kashinath, Nalini Kumar et al.·Sep 16, 2019SaveLearn
Excess Thermal Energy and Latent Heat in Nanocluster Collisional GrowthNanoclusters can form and grow by nanocluster-monomer (condensation) and nanocluster-nanocluster (coagulation) collisions. During growth, product nanoclusters have elevated thermal energies due to…Huan Yang, Yannis Drossinos, Christopher J. Hogan·Sep 16, 2019SaveLearn
A Chebyshev Spectral Method for Nonlinear Fourier Transform: Norming ConstantsIn this paper, we present a Chebyshev based spectral method for the computation of the Jost solutions corresponding to complex values of the spectral parameter in the Zakharov--Shabat scattering…Vishal Vaibhav·Sep 16, 2019SaveLearn
On Machine Learning Force Fields for Metallic NanoparticlesMachine learning algorithms have recently emerged as a tool to generate force fields which display accuracies approaching the ones of the ab-initio calculations they are trained on, but are much…Claudio Zeni, Kevin Rossi, Aldo Glielmo et al.·Sep 16, 2019SaveLearn
Lattice Boltzmann model for weakly compressible flowsWe present an energy conserving lattice Boltzmann model based on a crystallographic lattice for simulation of weakly compressible flows. The theoretical requirements and the methodology to construct…Praveen Kumar Kolluru, Mohammad Atif, Manjusha Namburi et al.·Sep 15, 2019SaveLearn
Global optimization of parameters in the reactive force field ReaxFF for SiOHWe have used unbiased global optimization to fit a reactive force field to a given set of reference data. Specifically, we have employed genetic algorithms (GA) to fit ReaxFF to SiOH data, using an…H. R. Larsson, A. C. T. van Duin, B. Hartke·Sep 15, 2019SaveLearn
Interaction Between Atomic Projectiles and a Crystal Surface at Grazing Incidence: Computer SimulationFeatures of the angular distributions of accelerated atomic projectiles at grazing angles of incidence on the crystal surface are studied by using the computer simulation. The interaction between the…V. S. Malyshevsky, G. V. Fomin·Sep 14, 2019SaveLearn
Symmetric Galerkin boundary element method for computing the quantum states of the electron in a piecewise-uniform mesoscopic systemThe quantum behavior of charge carriers in semiconductor structures is often described in terms of the effective mass Schrödinger equation, neglecting the rapid fluctuations of the wave function on…Andrea Cagliero, Lyes Rahmouni·Sep 14, 2019SaveLearn
Divergence-free tangential finite element methods for incompressible flows on surfacesIn this work we consider the numerical solution of incompressible flows on two-dimensional manifolds. Whereas the compatibility demands of the velocity and the pressure spaces are known from the flat…Philip L. Lederer, Christoph Lehrenfeld, Joachim Schöberl·Sep 13, 2019SaveLearn
Implicit-Explicit Finite-Difference Lattice Boltzmann Model with Varying Adiabatic IndexThe perfect fluid limit can be obtained from the Boltzmann equation in the limit of vanishing Knudsen number. By treating the collision term in an implicit manner, the implicit-explicit (IMEX) time…Stefan T. Kis, Victor E. Ambrus·Sep 13, 2019SaveLearn
Finite element modeling of micropolar-based phononic crystalsThe performance of a Cosserat/micropolar solid as a numerical vehicle to represent dispersive media is explored. The study is conducted using the finite element method with emphasis on Hermiticity,…Nicolás Guarín-Zapata, Juan Gomez, Camilo Valencia et al.·Sep 13, 2019SaveLearn
An Efficient High-Order Gas-Kinetic Scheme (I): Euler equationsIn this paper, an efficient high-order gas-kinetic scheme (EHGKS) is proposed to solve the Euler equations for compressible flows. We re-investigate the underlying mechanism of the high-order…Shiyi Li, Yibing Chen, Song Jiang·Sep 12, 2019SaveLearn
PittPack: An Open-Source Poisson's Equation Solver for Extreme-Scale Computing with AcceleratorsWe present a parallel implementation of a direct solver for the Poisson's equation on extreme-scale supercomputers with accelerators. We introduce a chunked-pencil decomposition as the…Jaber J. Hasbestan, Inanc Senocak·Sep 12, 2019SaveLearn
An Energy-Stable Scheme for Incompressible Navier-Stokes Equations with Periodically Updated Coefficient MatrixWe present an energy-stable scheme for simulating the incompressible Navier-Stokes equations based on the generalized Positive Auxiliary Variable (gPAV) framework. In the gPAV-reformulated system the…L. Lin, N. Ni, Z. Yang et al.·Sep 11, 2019SaveLearn
Equations of state for ruthenium and rhodiumRu and Rh are interesting cases for comparing equations of state (EOS), because most general purpose EOS are semi-empirical, relying heavily on shock data, and none has been reported for Ru. EOS were…Damian C. Swift, Thomas Lockard, Olivier Heuze et al.·Sep 11, 2019SaveLearn
Solving hyperbolic-elliptic problems on singular mapped disk-like domains with the method of characteristics and spline finite elementsA common strategy in the numerical solution of partial differential equations is to define a uniform discretization of a tensor-product multi-dimensional logical domain, which is mapped to a physical…Edoardo Zoni, Yaman Güçlü·Sep 11, 2019SaveLearn
Unified gas-kinetic simulation for the system of multiscale radiation hydrodynamicsThis paper aims at the simulation of multiple scale physics in the system of radiation hydrodynamics. The system couples the fluid dynamic evolution equations with the radiative heat transfer. The…Wenjun Sun, Song Jiang, Kun Xu et al.·Sep 11, 2019SaveLearn
An Open Source Mesh Generation Platform for Biophysical Modeling Using Realistic Cellular GeometriesAdvances in imaging methods such as electron microscopy, tomography and other modalities are enabling high-resolution reconstructions of cellular and organelle geometries. Such advances pave the way…Christopher T. Lee, Justin G. Laughlin, John B. Moody et al.·Sep 10, 2019SaveLearn