Model fusion with physics-guided machine learningThe unprecedented amount of data generated from experiments, field observations, and large-scale numerical simulations at a wide range of spatio-temporal scales have enabled the rapid advancement of…Suraj Pawar, Omer San, Aditya Nair et al.·Apr 9, 2021SaveLearn
Predictive Mixing for Density Functional Theory (and other Fixed-Point Problems)Density functional theory calculations use a significant fraction of current supercomputing time. The resources required scale with the problem size, internal workings of the code and the number of…Laurence Marks·Apr 9, 2021SaveLearn
Fast Regression of the Tritium Breeding Ratio in Fusion ReactorsThe tritium breeding ratio (TBR) is an essential quantity for the design of modern and next-generation D-T fueled nuclear fusion reactors. Representing the ratio between tritium fuel generated in…Petr Mánek, Graham Van Goffrier, Vignesh Gopakumar et al.·Apr 8, 2021SaveLearn
Matlab code for Lyapunov exponents of fractional-order systems, Part II: The non-commensurate caseIn this paper the Benettin-Wolf algorithm to determine all Lyapunov exponents adapted to a class of non-commensurate fractional-order systems modeled by Caputo's derivative and the corresponding…Marius-F. Danca·Apr 8, 2021SaveLearn
dlmontepython: A Python library for automation and analysis of Monte Carlo molecular simulationsWe present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation…T. L. Underwood, J. A. Purton, J. R. H. Manning et al.·Apr 8, 2021SaveLearn
Dyadic Green's function for the graphene-dielectric stack with arbitrary field and source pointsIn this paper, dyadic Green's function for a graphene-dielectric stack is formulated based on the scattering superposition method. To this end, scattering Green's function in each layer is expanded…Shiva Hayati Raad, Zahra Atlasbaf, Mauro Cuevas·Apr 8, 2021SaveLearn
JefiGPU: Jefimenko's Equations on GPUWe have implemented a GPU version of the Jefimenko's equations -- JefiGPU. Given the proper distributions of the source terms (charge density) and J (current density) in the source…Jun-Jie Zhang, Jian-Nan Chen, Guo-Liang Peng et al.·Apr 8, 2021SaveLearn
A Machine-Learning Surrogate Model for ab initio Electronic Correlations at Extreme ConditionsThe electronic structure in matter under extreme conditions is a challenging complex system prevalent in astrophysical objects and highly relevant for technological applications. We show how…Tobias Dornheim, Zhandos Moldabekov, Attila Cangi·Apr 7, 2021SaveLearn
Transverse Rashba Effect and Unconventional Magnetocrystalline Anisotropy in Double-Gd-adsorbed Zigzag Graphene NanoribbonThe transverse Rashba effect is proposed and investigated by the first-principle calculations based on density functional theory in a quasi-one-dimensional antiferromagnet with a strong perpendicular…Weifeng Xie, Yu Song, Xu Zuo·Apr 5, 2021SaveLearn
PINNtomo: Seismic tomography using physics-informed neural networksSeismic traveltime tomography using transmission data is widely used to image the Earth's interior from global to local scales. In seismic imaging, it is used to obtain velocity models for subsequent…Umair bin Waheed, Tariq Alkhalifah, Ehsan Haghighat et al.·Apr 4, 2021SaveLearn
Explicit physics-informed neural networks for non-linear upscaling closure: the case of transport in tissuesIn this work, we use a combination of formal upscaling and data-driven machine learning for explicitly closing a nonlinear transport and reaction process in a multiscale tissue. The classical…Ehsan Taghizadeh, Helen M. Byrne, Brian D. Wood·Apr 3, 2021SaveLearn
Homogenization of the vibro-acoustic transmission on periodically perforated elastic plates with arrays of resonatorsBased on our previous work, we propose a homogenized model of acoustic waves propagating through periodically perforated elastic plates with metamaterial properties due to embedded arrays of soft…Eduard Rohan, Vladimír Lukeš·Apr 3, 2021SaveLearn
JRAF: A Julia Package for Computation of the Relativistic Molecular Auxiliary FunctionsEvaluation of relativistic molecular integrals over exponential-type spinor orbitals require using the relativistic auxiliary functions in prolate spheroidal coordinates. They have derived recently…Ali Bagci·Apr 3, 2021SaveLearn
Physics-informed neural networks for the shallow-water equations on the sphereWe propose the use of physics-informed neural networks for solving the shallow-water equations on the sphere in the meteorological context. Physics-informed neural networks are trained to satisfy the…Alex Bihlo, Roman O. Popovych·Apr 1, 2021SaveLearn
A nonintrusive hybrid neural-physics modeling of incomplete dynamical systems: Lorenz equationsThis work presents a hybrid modeling approach to data-driven learning and representation of unknown physical processes and closure parameterizations. These hybrid models are suitable for situations…Suraj Pawar, Omer San, Adil Rasheed et al.·Mar 31, 2021SaveLearn
XY Neural NetworksThe classical XY model is a lattice model of statistical mechanics notable for its universality in the rich hierarchy of the optical, laser and condensed matter systems. We show how to build complex…Nikita Stroev, Natalia G. Berloff·Mar 31, 2021SaveLearn
Dynamically polarisable force-fields for surface simulations via multi-output classification Neural NetworksWe present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of…Nicodemo Di Pasquale, Joshua D. Elliott, Panagiotis Hadjidoukas et al.·Mar 30, 2021SaveLearn
Mixed-precision for Linear Solvers in Global Geophysical FlowsSemi-implicit time-stepping schemes for atmosphere and ocean models require elliptic solvers that work efficiently on modern supercomputers. This paper reports our study of the potential…Jan Ackmann, Peter D. Düben, Tim N. Palmer et al.·Mar 30, 2021SaveLearn
Kepler's Goat Herd: An Exact Solution to Kepler's Equation for Elliptical OrbitsA fundamental relation in celestial mechanics is Kepler's equation, linking an orbit's mean anomaly to its eccentric anomaly and eccentricity. Being transcendental, the equation cannot be directly…Oliver H. E. Philcox, Jeremy Goodman, Zachary Slepian·Mar 29, 2021SaveLearn
Large-scale finite-difference and finite-element frequency-domain seismic wave modelling with multi-level domain-decomposition preconditionerThe emergence of long-offset sparse stationary-recording surveys carried out with ocean bottom nodes (OBN) makes frequency-domain full waveform inversion (FWI) attractive to manage compact volume of…Victorita Dolean, Pierre Jolivet, Pierre-Henri Tournier et al.·Mar 27, 2021SaveLearn
Layer-splitting methods for time-dependent Schr\"odinger equations of incommensurate systemsThis work considers numerical methods for the time-dependent Schr\"odinger equation of incommensurate systems. By using a plane wave method for spatial discretization, the incommensurate problem is…Ting Wang, Huajie Chen, Aihui Zhou et al.·Mar 27, 2021SaveLearn
Hybrid analysis and modeling, eclecticism, and multifidelity computing toward digital twin revolutionMost modeling approaches lie in either of the two categories: physics-based or data-driven. Recently, a third approach which is a combination of these deterministic and statistical models is emerging…Omer San, Adil Rasheed, Trond Kvamsdal·Mar 26, 2021SaveLearn
On the quantification of discretization uncertainty: comparison of two paradigmsNumerical models based on partial differential equations (PDE), or integro-differential equations, are ubiquitous in engineering and science, making it possible to understand or design systems for…Julien Bect, Souleymane Zio, Guillaume Perrin et al.·Mar 25, 2021SaveLearn
A Spacetime Finite Elements Method to Solve the Dirac EquationIn this work, a fully implicit numerical approach based on space-time finite element method is presented to solve the Dirac equation in 1 (space) + 1 (time), 2 + 1, and 3 + 1 dimensions. We utilize…Rylee Sundermann, Hyun Lim, Jace Waybright et al.·Mar 25, 2021SaveLearn
Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical ReactivityThere is a lack of scalable quantitative measures of reactivity for functional groups in organic chemistry. Measuring reactivity experimentally is costly and time-consuming and does not scale to the…Mohammadamin Tavakoli, Aaron Mood, David Van Vranken et al.·Mar 24, 2021SaveLearn