An adaptive scalable fully implicit algorithm based on stabilized finite element for reduced visco-resistive MHDThe magnetohydrodynamics (MHD) equations are continuum models used in the study of a wide range of plasma physics systems, including the evolution of complex plasma dynamics in tokamak disruptions.…Qi Tang, Luis Chacon, Tzanio V. Kolev et al.·Jun 1, 2021SaveLearn
Comparison of interface capturing methods for the simulation of two-phase flow in a unified low-Mach frameworkThis paper proposes a comparison of four popular interface capturing methods : the volume of fluid (VOF), the standard level set (SLS), the accurate conservative level set (ACLS) and the coupled…Victor Boniou, Thomas Schmitt, Aymeric Vié·May 31, 2021SaveLearn
Deep-Learning Discovers Macroscopic Governing Equations for Viscous Gravity Currents from Microscopic Simulation DataAlthough deep-learning has been successfully applied in a variety of science and engineering problems owing to its strong high-dimensional nonlinear mapping capability, it is of limited use in…Junsheng Zeng, Hao Xu, Yuntian Chen et al.·May 31, 2021SaveLearn
Empirical Models for Multidimensional Regression of Fission SystemsThe development of next-generation autonomous control of fission systems, such as nuclear power plants, will require leveraging advancements in machine learning. For fission systems, accurate…Akshay J. Dave, Jiankai Yu, Jarod Wilson et al.·May 30, 2021SaveLearn
Exclusive robustness of Gegenbauer method to truncated convolution errorsSpectral reconstructions provide rigorous means to remove the Gibbs phenomenon and accelerate the convergence of spectral solutions in non-smooth differential equations. In this paper, we show the…Ehsan Faghihifar, Mahmood Akbari·May 28, 2021SaveLearn
Unbiased estimation of equilibrium, rates, and committors from Markov state model analysisMarkov state models (MSMs) have been broadly adopted for analyzing molecular dynamics trajectories, but the approximate nature of the models that results from coarse-graining into discrete states is…John D. Russo, Jeremy Copperman, David Aristoff et al.·May 27, 2021SaveLearn
Optimized Implementation for Calculation and Fast-Update of Pfaffians Installed to the Open-Source Fermionic Variational Solver mVMCIn this article, we present a high performance, portable and well templated implementation for computing and fast-updating Pfaffian and inverse of an even-ranked skew-symmetric (antisymmetric)…RuQing G. Xu, Tsuyoshi Okubo, Synge Todo et al.·May 27, 2021SaveLearn
Assessment of a non-conservative four-equation multiphase system with phase transitionThis work focuses on the formulation of a four-equation model for simulating unsteady two-phase mixtures with phase transition and strong discontinuities. The main assumption consists in a…Paola Bacigaluppi, Julien Carlier, Marica Pelanti et al.·May 26, 2021SaveLearn
Computation of the Biot-Savart line integral with higher-order convergence using straight segmentsOne common approach to computing the magnetic field produced by a filamentary current-carrying coil is to approximate the coil as a series of straight segments. The Biot-Savart field from each…Nick McGreivy, Caoxiang Zhu, Lee Gunderson et al.·May 26, 2021SaveLearn
Atom-in-jellium predictions of the shear modulus at high pressureAtom-in-jellium calculations of the Einstein frequency in condensed matter and of the equation of state were used to predict the variation of shear modulus from zero pressure to ~107 g/cm3, for…Damian C. Swift, Thomas Lockard, Sebastien Hamel et al.·May 26, 2021SaveLearn
Parallel adaptive procedure for CFD simulationsThe present paper describes a parallel unstructured-mesh Plasma simulation code based on Finite Volume method. The code dynamically refines and coarses mesh for accurate resolution of the different…Imad Kissami, Souhail Maazioui, Fayssal Benkhaldoun·May 24, 2021SaveLearn
Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learning potential and molecular dynamicsIn silicon, lattice thermal conductivity plays an important role in a wide range of applications such as thermoelectric and microelectronic devices. Grain boundaries (GBs) in polycrystalline silicon…Susumu Fujii, Atsuto Seko·May 24, 2021SaveLearn
Compact atomic descriptors enable accurate predictions via linear modelsWe probe the accuracy of linear ridge regression employing a three-body local density representation derived from the atomic cluster expansion. We benchmark the accuracy of this framework in the…Claudio Zeni, Kevin Rossi, Aldo Glielmo et al.·May 24, 2021SaveLearn
Towards the automation of Monte Carlo simulation on GPU for particle physics processesIn this proceedings we present MadFlow, a new framework for the automation of Monte Carlo (MC) simulation on graphics processing units (GPU) for particle physics processes. In order to automate MC…Stefano Carrazza, Juan Cruz-Martinez, Marco Rossi et al.·May 21, 2021SaveLearn
Linear-Scaling Selected Inversion based on Hierarchical Interpolative Factorization for Self Green's Function for Modified Poisson-Boltzmann Equation in Two DimensionsThis paper studies an efficient numerical method for solving modified Poisson-Boltzmann (MPB) equations with the self Green's function as a state equation to describe electrostatic correlations in…Yihui Tu, Qiyuan Pang, Haizhao Yang et al.·May 19, 2021SaveLearn
Efficient flexible boundary conditions for long dislocationsWe present a novel efficient implementation of the flexible boundary condition (FBC) method, initially proposed by Sinclair et al., for large single-periodic problems. Efficiency is primarily…Max Hodapp·May 18, 2021SaveLearn
Ubermag: Towards more effective micromagnetic workflowsComputational micromagnetics has become an essential tool in academia and industry to support fundamental research and the design and development of devices. Consequently, computational…Marijan Beg, Martin Lang, Hans Fangohr·May 18, 2021SaveLearn
Solving the electronic Schr\"odinger equation for multiple nuclear geometries with weight-sharing deep neural networksAccurate numerical solutions for the Schr\"odinger equation are of utmost importance in quantum chemistry. However, the computational cost of current high-accuracy methods scales poorly with the…Michael Scherbela, Rafael Reisenhofer, Leon Gerard et al.·May 18, 2021SaveLearn
Raman spectra of hydrocarbons under extreme conditions of pressure and temperature: a first-principles studyHydrocarbons are of great importance in carbon-bearing fluids in deep Earth and in ice giant planets at extreme pressure (P)-temperature (T) conditions. Raman spectroscopy is a powerful tool to study…Rui Hou, Ding Pan·May 15, 2021SaveLearn
Bayesian inference-driven model parameterization and model selection for 2CLJQ fluid modelsA high level of physical detail in a molecular model improves its ability to perform high accuracy simulations, but can also significantly affect its complexity and computational cost. In some…Owen C. Madin, Simon Boothroyd, Richard A. Messerly et al.·May 14, 2021SaveLearn
A Monte Carlo method for solving the electromagnetic scattering problem in dielectric bodiesIn this work, we develop a novel Monte Carlo method for solving the electromagnetic scattering problem. The method is based on a formal solution of the scattering problem as a modified Born series…Hector Lopez-Menchon, Juan M. Rius, Alexander Heldring et al.·May 14, 2021SaveLearn
Linking Theoretical and Simulation Approaches to Study Fluids in Nanoporous Media: Classical Molecular Dynamics and Density Functional TheoryWe propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two…Mariia Vaganova, Irina Nesterova, Yuriy Kanygin et al.·May 14, 2021SaveLearn
JDAM -- Jump Diffusion by Analytic ModelsNanoscopic diffusion at surfaces normally takes place when an adsorbate jumps from one adsorption site to the other. Jump diffusion can be measured via quasi-elastic scattering experiments, and the…Yaqing Xy Wang, Jack Kelsall, Nadav Avidor·May 14, 2021SaveLearn
dPV: An End-to-End Differentiable Solar-Cell SimulatorWe introduce dPV, an end-to-end differentiable photovoltaic (PV) cell simulator based on the drift-diffusion model and Beer-Lambert law for optical absorption. dPV is programmed in Python using JAX,…Sean Mann, Eric Fadel, Samuel S. Schoenholz et al.·May 13, 2021SaveLearn
EDIpack: A parallel exact diagonalization package for quantum impurity problemsWe present EDIpack, an exact diagonalization package to solve generic quantum impurity problems. The algorithm includes a generalization of the look-up method introduced in [Lin, Gubernatis Comput.…A. Amaricci, L. Crippa, A. Scazzola et al.·May 13, 2021SaveLearn