Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactionsThough weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene…S. Jubin, A. Rau, Y. Barsukov et al.·Jan 4, 2024SaveLearn
High-order compact gas-kinetic scheme in arbitrary Lagrangian-Eulerian formulationThis study proposes an extension of the high-order compact gas-kinetic scheme (CGKS) to compressible flow simulation in an arbitrary Lagrangian-Eulerian (ALE) formulation in unstructured mesh. The…Yue Zhang, Kun Xu·Jan 4, 2024SaveLearn
Three-dimensional phase-field simulations of water freezing and thawing at pore-scaleThis work deals with numerical simulation of water freezing and thawing in a complex three-dimensional geometry of a porous medium. The porous structure is represented by a virtual container filled…Pavel Strachota·Jan 3, 2024SaveLearn
Efficient Rare Event Sampling with Unsupervised Normalising FlowsFrom Physics and Biology to Seismology and Economics, the behaviour of countless systems is determined by impactful yet unlikely transitions between metastable states known as rare events, the…Solomon Asghar, Qing-Xiang Pei, Giorgio Volpe et al.·Jan 2, 2024SaveLearn
Towards Harmonization of SO(3)-Equivariance and Expressiveness: a Hybrid Deep Learning Framework for Electronic-Structure Hamiltonian PredictionDeep learning for predicting the electronic-structure Hamiltonian of quantum systems necessitates satisfying the covariance laws, among which achieving SO(3)-equivariance without sacrificing the…Shi Yin, Xinyang Pan, Xudong Zhu et al.·Jan 1, 2024SaveLearn
High-Order, Implicit Time Integration of Discrete, Chaotic Dynamical SystemsA wide range of implicit time integration methods, including multi-step, implicit Runge-Kutta, and Galerkin finite-time element schemes, is evaluated in the context of chaotic dynamical systems. The…Viktoriya Morozova, James G. Coder, Kevin Holst·Dec 31, 2023SaveLearn
Learning About Structural Errors in Models of Complex Dynamical SystemsComplex dynamical systems are notoriously difficult to model because some degrees of freedom (e.g., small scales) may be computationally unresolvable or are incompletely understood, yet they are…Jin-Long Wu, Matthew E. Levine, Tapio Schneider et al.·Dec 29, 2023SaveLearn
Unified gas-kinetic wave-particle method for frequency-dependent radiation transport equationThe multi-frequency radiation transport equation (RTE) system models the photon transport and the energy exchange process between the background material and different frequency photons. In this…Xiaojian Yang, Yajun Zhu, Chang Liu et al.·Dec 28, 2023SaveLearn
TetraScatt model: Born approximation for the estimation of acoustic dispersion of fluid-like objects of arbitrary geometriesModelling the acoustic scattering response due to penetrable objects of arbitrary shapes, such as those of many marine organisms, can be computationally intensive, often requiring high-performance…Edmundo F. Lavia, Guadalupe Cascallares, Juan D. Gonzalez·Dec 27, 2023SaveLearn
Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep LearningThe ability to rapidly detect hydrogen gas upon occurrence of a leak is critical for the safe large-scale implementation of hydrogen (energy) technologies. However, to date, no technically viable…Viktor Martvall, Henrik Klein Moberg, Athanasios Theodoridis et al.·Dec 23, 2023SaveLearn
Inverting the Kohn-Sham equations with physics-informed machine learningElectronic structure theory calculations offer an understanding of matter at the quantum level, complementing experimental studies in materials science and chemistry. One of the most widely used…Vincent Martinetto, Karan Shah, Attila Cangi et al.·Dec 23, 2023SaveLearn
Helmholtz decomposition based windowed Green function methods for elastic scattering problems on a half-spaceThis paper proposes a new Helmholtz decomposition based windowed Green function (HD-WGF) method for solving the time-harmonic elastic scattering problems on a half-space with Dirichlet boundary…Tao Yin, Lu Zhang, Weiying Zheng et al.·Dec 23, 2023SaveLearn
Towards End-to-End Structure Solutions from Information-Compromised Diffraction Data via Generative Deep LearningThe revolution in materials in the past century was built on a knowledge of the atomic arrangements and the structure-property relationship. The sine qua non for obtaining quantitative structural…Gabe Guo, Judah Goldfeder, Ling Lan et al.·Dec 23, 2023SaveLearn
Change Point Detection of Events in Molecular Simulations using dupinParticle tracking is commonly used to study time-dependent behavior in many different types of physical and chemical systems involving constituents that span many length scales, including atoms,…Brandon L. Butler, Domagoj Fijan, Sharon C. Glotzer·Dec 22, 2023SaveLearn
The lattice Boltzmann method for fluid flows at relaxation time equal one: performance studyRunning large-scale computer codes for huge fluid flow problems requires not only large supercomputers but also efficient and well-optimized computer codes that save the resources of those…Maja Bacza, Tadeusz Tomczak, Maciej Matyka·Dec 22, 2023SaveLearn
Monitoring of water volume in a porous reservoir using seismic data: Validation of a numerical model with a field experimentAs global groundwater levels continue to decline rapidly, there is a growing need for advanced techniques to monitor and manage aquifers effectively. This study focuses on validating a numerical…Mahnaz Khalili, Bojan Brodic, Peter Göransson et al.·Dec 22, 2023SaveLearn
AI-Lorenz: A physics-data-driven framework for black-box and gray-box identification of chaotic systems with symbolic regressionDiscovering mathematical models that characterize the observed behavior of dynamical systems remains a major challenge, especially for systems in a chaotic regime. The challenge is even greater when…Mario De Florio, Ioannis G. Kevrekidis, George Em Karniadakis·Dec 21, 2023SaveLearn
PT Symmetric PINN for integrable nonlocal equations: Forward and inverse problemsSince the PT-symmetric nonlocal equations contain the physical information of the PT-symmetric, it is very appropriate to embed the physical information of the PT-symmetric into the loss…Wei-Qi Peng, Yong Chen·Dec 21, 2023SaveLearn
Designing 3D multicomponent self-assembling systems with signal-passing building blocksWe introduce allostery-mimetic building blocks model for self-assembly of 3D structures. We represent the building blocks as patchy particles, where each binding site (patch) can be irreversibly…Joshua Evans, Petr Šulc·Dec 20, 2023SaveLearn
Theoretical and computational models for Saturn's co-orbiting moons, Janus and EpimetheusTwo moons of Saturn, Janus and Epimetheus, are in co-orbital motion, exchanging orbits approximately every four Earth years as the inner moon approaches the outer moon and they gravitationally…Sean O'Neill, Katrina Hay, Justin deMattos·Dec 20, 2023SaveLearn
First-principle-like reinforcement learning of nonlinear numerical schemes for conservation lawsIn this study, we present a universal nonlinear numerical scheme design method enabled by multi-agent reinforcement learning (MARL). Different from contemporary supervised-learning-based and…Hao-Chen Wang, Meilin Yu, Heng Xiao·Dec 20, 2023SaveLearn
ROSE: A reduced-order scattering emulator for optical modelsA new generation of phenomenological optical potentials requires robust calibration and uncertainty quantification, motivating the use of Bayesian statistical methods. These Bayesian methods usually…Daniel Odell, Pablo Giuliani, Kyle Beyer et al.·Dec 19, 2023SaveLearn
Nuclear elastic scattering of protons below 250 MeV in FLUKA v4-4.0 and its role in single-event-upset production in electronicsFLUKA is among the general-purpose codes for the Monte Carlo simulation of radiation transport that are routinely employed to estimate the production of single-event-upsets (SEUs) in commercial…Alexandra-Gabriela Serban, Andrea Coronetti, Ruben Garcia Alia et al.·Dec 19, 2023SaveLearn
Reconstruction of rough surfaces from a single receiver at grazing angleThe paper develops a method for recovering a one-dimensional rough surface profile from scattered wave field, using a single receiver and repeated measurements when the surface is moving with respect…Yuxuan Chen, Mark Spivack, Orsola Rath Spivack·Dec 19, 2023SaveLearn
Inferring Evidence from Nested Sampling Data via Information Field TheoryNested sampling provides an estimate of the evidence of a Bayesian inference problem via probing the likelihood as a function of the enclosed prior volume. However, the lack of precise values of the…Margret Westerkamp, Jakob Roth, Philipp Frank et al.·Dec 19, 2023SaveLearn