Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learningFor 35 years, ab initio molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD applications are limited by…Weile Jia, Han Wang, Mohan Chen et al.·May 1, 2020SaveLearn
Analytically projected rotationally symmetric explicitly correlated Gaussian Functions with one-axis-shifted centersA new explicitly correlated functional form for expanding the wave function of an N-particle system with arbitrary angular momentum and parity is presented. We develop the projection-based approach,…Andrea Muolo, Markus Reiher·Apr 30, 2020SaveLearn
Markovian Embedding Procedures for Non-Markovian Stochastic Schrödinger EquationsWe present embedding procedures for the non-Markovian stochastic Schrödinger equations, arising from studies of quantum systems coupled with bath environments. By introducing auxiliary wave…Xiantao Li·Apr 30, 2020SaveLearn
Lattice Boltzmann method for computational aeroacoustics on non-uniform meshes: a direct grid coupling approachThe present study proposes a highly accurate lattice Boltzmann direct coupling cell-vertex algorithm, well suited for industrial purposes, making it highly valuable for aeroacoustic applications. It…Thomas Astoul, Gauthier Wissocq, Jean-françois Boussuge et al.·Apr 30, 2020SaveLearn
Pushing a soft body droplet through porous mediumWe investigate the problem of transport of a single fluid droplet through a non-wettable superhydrophobic porous medium. A mechanical soft body model is developed and used to simulate the process of…Maciej Matyka·Apr 30, 2020SaveLearn
The Neutron Star Outer Crust Equation of State: A Machine Learning approachConstructing the outer crust of the neutron stars requires the knowledge of the Binding Energy (BE) of the atomic nuclei. Although the BE of a lot of the nuclei is experimentally determined and can…Murarka Utsav Anil, Kinjal Banerjee, Tuhin Malik et al.·Apr 29, 2020SaveLearn
Positron scattering and transport in liquid heliumIn previous papers we have proposed a method for the ab initio calculation of fully differential cross-sections for electron scattering in liquids and applied it to liquid argon, xenon and krypton.…D. G. Cocks, R. P. McEachran, G. J. Boyle et al.·Apr 29, 2020SaveLearn
A nested hybridizable discontinuous Galerkin method for computing second-harmonic generation in three-dimensional metallic nanostructuresIn this paper, we develop a nested hybridizable discontinuous Galerkin (HDG) method to numerically solve the Maxwell's equations coupled with the hydrodynamic model for the conduction-band…Ferran Vidal-Codina, Ngoc-Cuong Nguyen, Cristian Ciraci et al.·Apr 28, 2020SaveLearn
Program to calculate coefficients of transformations between three-particle hyperspherical harmonicsA program to calculate the three-particle hyperspherical brackets is presented. Test results are listed and it is seen that the program is well applicable up to very high values of the hypermomentum…Victor D. Efros·Apr 28, 2020SaveLearn
A posteriori error estimation for the non-self-consistent Kohn-Sham equationsWe address the problem of bounding rigorously the errors in the numerical solution of the Kohn-Sham equations due to (i) the finiteness of the basis set, (ii) the convergence thresholds in iterative…Michael F. Herbst, Antoine Levitt, Eric Cancès·Apr 28, 2020SaveLearn
First-principles method to study near-field radiative heat transferWe present a general and convenient first principle method to study near-field radiative heat transfer. We show that the Landauer-like expression of heat flux can be expressed in terms of a frequency…Tao Zhu, Zu-Quan Zhang, Zhibin Gao et al.·Apr 28, 2020SaveLearn
Towards a self-consistent Boltzmann's kinetic model of fluid turbulenceA closure for the effective relaxation time of the Boltzmann-BGK kinetic equation for fluid turbulence is presented, based on a double-averaging procedure over both kinetic and turbulent…Sauro Succi·Apr 28, 2020SaveLearn
In operando active learning of interatomic interaction during large-scale simulationsA well-known drawback of state-of-the-art machine-learning interatomic potentials is their poor ability to extrapolate beyond the training domain. For small-scale problems with tens to hundreds of…Max Hodapp, Alexander Shapeev·Apr 27, 2020SaveLearn
The Accuracy of Restricted Boltzmann Machine Models of Ising SystemsRestricted Boltzmann machine (RBM) provide a general framework for modeling physical systems, but their behavior is dependent on hyperparameters such as the learning rate, the number of hidden nodes…David Yevick, Roger Melko·Apr 27, 2020SaveLearn
The ENUF Method -- Ewald Summation based on Non-Uniform Fast Fourier Transform: Implementation, Parallelization, and ApplicationComputer simulations of model systems are widely used to explore striking phenomena in promising applications spanning from physics, chemistry, biology, to materials science and engineering. The long…Sheng-Chun Yang, Bin Li, You-Liang Zhu et al.·Apr 26, 2020SaveLearn
Time-implicit schemes in fluid dynamics? -- Their advantage in the regime of ultra-relativistic shock frontsRelativistic jets are intrinsic phenomena of active galactic nuclei (AGN) and quasars. They have been observed to also emanate from systems containing compact objects, such as white dwarfs, neutron…Moritz S. Fischer, Ahmad A. Hujeirat·Apr 26, 2020SaveLearn
A Perspective on Deep Learning for Molecular Modeling and SimulationsDeep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vision and natural…Jun Zhang, Yao-Kun Lei, Zhen Zhang et al.·Apr 25, 2020SaveLearn
Neural Network Solutions to Differential Equations in Non-Convex Domains: Solving the Electric Field in the Slit-Well Microfluidic DeviceThe neural network method of solving differential equations is used to approximate the electric potential and corresponding electric field in the slit-well microfluidic device. The device's…Martin Magill, Andrew M. Nagel, Hendrick W. de Haan·Apr 25, 2020SaveLearn
Streamline-Based Simulation of Carbon Dioxide Sequestration in Saline AquifersSubsurface sequestration of CO2 has received attention from the global scientific community in response to climate change concerns due to higher concentrations of CO2 in the atmosphere. Mathematical…Feyi Olalotiti-Lawal, Shusei Tanaka, Akhil Datta-Gupta·Apr 25, 2020SaveLearn
mudirac: a Dirac equation solver for elemental analysis with muonic X-raysWe present a new open source software for the integration of the radial Dirac equation developed specifically with muonic atoms in mind. The software, called mudirac, is written in C++ and can be…Simone Sturniolo·Apr 24, 2020SaveLearn
86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracyWe present the GPU version of DeePMD-kit, which, upon training a deep neural network model using ab initio data, can drive extremely large-scale molecular dynamics (MD) simulation with ab initio…Denghui Lu, Han Wang, Mohan Chen et al.·Apr 24, 2020SaveLearn
The multi-dimensional Hermite-discontinuous Galerkin method for the Vlasov-Maxwell equationsWe discuss the development, analysis, implementation, and numerical assessment of a spectral method for the numerical simulation of the three-dimensional Vlasov-Maxwell equations. The method is based…Oleksandr Koshkarov, Gianmarco Manzini, Gian Luca Delzanno et al.·Apr 24, 2020SaveLearn
Analysis and reduction of spurious noise generated at grid refinement interfaces with the lattice Boltzmann methodThe present study focuses on the unphysical effects induced by the use of non-uniform grids in the lattice Boltzmann method. In particular, the convection of vortical structures across a grid…Thomas Astoul, Gauhier Wissocq, Jean-François Boussuge et al.·Apr 24, 2020SaveLearn
Compton scattering in particle-in-cell codesWe present a Monte Carlo collisional scheme that models single Compton scattering between leptons and photons in particle-in-cell codes. The numerical implementation of Compton scattering can deal…F. Del Gaudio, T. Grismayer, R. A. Fonseca et al.·Apr 23, 2020SaveLearn
A fast Fourier spectral method for the homogeneous Boltzmann equation with non-cutoff collision kernelsWe introduce a fast Fourier spectral method for the spatially homogeneous Boltzmann equation with non-cutoff collision kernels. Such kernels contain non-integrable singularity in the deviation angle…Jingwei Hu, Kunlun Qi·Apr 23, 2020SaveLearn