Extracting thin film structures of energy materials using transformersNeutron-Transformer Reflectometry and Advanced Computation Engine (N-TRACE ), a neural network model using transformer architecture, is introduced for neutron reflectometry data analysis. It offers…Chen Zhang, Valerie A. Niemann, Peter Benedek et al.·Jun 24, 2024SaveLearn
Boosting the convergence of DSMC by GSISA deterministic-stochastic coupling scheme is developed for simulating rarefied gas flows, where the key process is the alternative solving of the macroscopic synthetic equations [Su et al., J.…Liyan Luo, Qi Li, Fei Fei et al.·Jun 24, 2024SaveLearn
A hybrid quantum-classical framework for computational fluid dynamicsGreat progress has been made in quantum computing in recent years, providing opportunities to overcome computation resource poverty in many scientific computations like computational fluid dynamics…Chuang-Chao Ye, Ning-Bo An, Teng-Yang Ma et al.·Jun 24, 2024SaveLearn
Efficient real space formalism for hybrid density functionalsWe present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop an efficient…Xin Jing, Phanish Suryanarayana·Jun 24, 2024SaveLearn
Physics-informed neural networks for tsunami inundation modelingWe use physics-informed neural networks for solving the shallow-water equations for tsunami modeling. Physics-informed neural networks are an optimization based approach for solving differential…Rüdiger Brecht, Elsa Cardoso-Bihlo, Alex Bihlo·Jun 23, 2024SaveLearn
NeuralSCF: Neural network self-consistent fields for density functional theoryKohn-Sham density functional theory (KS-DFT) has found widespread application in accurate electronic structure calculations. However, it can be computationally demanding especially for large-scale…Feitong Song, Ji Feng·Jun 22, 2024SaveLearn
Features of heterogeneously charged systems at their liquid-liquid critical pointRecently synthesized colloids and biological systems such as proteins, viruses and monoclonal antibodies are heterogeneously charged, i.e., different regions of their surfaces carry different amount…Daniele Notarmuzi, Emanuela Bianchi·Jun 21, 2024SaveLearn
Formulation of perfect-crystal diffraction from Takagi-Taupin equations. Numerical implementation in the crystalpy libraryThe Takagi-Taupin equations are solved in their simplest form (zero deformation) to obtain the Bragg-diffracted and transmitted complex amplitudes. The case of plane-parallel crystal plates is…Jean-Pierre Guigay, Manuel Sanchez del Rio·Jun 21, 2024SaveLearn
Augmenting Human Expertise in Weighted Ensemble Simulations through Deep Learning based Information BottleneckThe weighted ensemble (WE) method stands out as a widely used segment-based sampling technique renowned for its rigorous treatment of kinetics. The WE framework typically involves initially mapping…Dedi Wang, Pratyush Tiwary·Jun 21, 2024SaveLearn
Machine Learning Visualization Tool for Exploring Parameterized HydrodynamicsWe are interested in the computational study of shock hydrodynamics, i.e. problems involving compressible solids, liquids, and gases that undergo large deformation. These problems are dynamic and…C. F. Jekel, D. M. Sterbentz, T. M. Stitt et al.·Jun 20, 2024SaveLearn
Elasticity and acoustic velocities of δ-AlOOH at extreme conditions: a methodology assessmentHydrous phases play a fundamental role in the deep-water cycle on Earth. Understanding their stability and thermoelastic properties is essential for constraining their abundance using seismic…Chenxing Luo, Yang Sun, Renata Wentzcovitch·Jun 19, 2024SaveLearn
Flow and clogging of capillary dropletsCapillary droplets form due to surface tension when two immiscible fluids are mixed. We describe the motion of gravity-driven capillary droplets flowing through narrow constrictions and obstacle…Yuxuan Cheng, Benjamin F. Lonial, Shivnag Sista et al.·Jun 19, 2024SaveLearn
Deep-learning-assisted reconfigurable metasurface antenna for real-time holographic beam steeringWe propose a metasurface antenna capable of real time holographic beam steering. An array of reconfigurable dipoeles can generate on demand far field patterns of radiation through the specific…Hyunjun Ma, Jin-soo Kim, Jong-Ho Choe et al.·Jun 19, 2024SaveLearn
Critical temperature of the classical XY model via autoencoder latent space samplingThe classical XY model has been consistently studied since it was introduced more than six decades ago. Of particular interest has been the two-dimensional spin model's exhibition of the…Brandon Willnecker, Mervlyn Moodley·Jun 19, 2024SaveLearn
Point containment algorithms for constructive solid geometry with unbounded primitivesWe present several algorithms for evaluating point containment in constructive solid geometry (CSG) trees with unbounded primitives. Three algorithms are presented based on postfix, prefix, and infix…Paul K. Romano, Patrick A. Myers, Seth R. Johnson et al.·Jun 18, 2024SaveLearn
Double PN Benchmark Solution for the 1D Monoenergetic Neutron Transport Equation in Plane GeometryAs more and more numerical and analytical solutions to the linear neutron transport equation become available, verification of numerical results is increasingly important. This presentation concerns…Barry Ganapol·Jun 18, 2024SaveLearn
A precision benchmark suite for nuclear reactor point kinetics equations via converged accelerated Taylor series (cats)Extreme benchmarks of ten or more places for the point kinetics equations for time dependent nuclear reactor power transients are rare. Therefore, to establish an extreme benchmark, we will employ a…Barry Ganapol·Jun 17, 2024SaveLearn
Emergent Wigner phases in moir\'e superlattice from deep learningMoir\'e superlattice designed in stacked van der Waals material provides a dynamic platform for hosting exotic and emergent condensed matter phenomena. However, the relevance of strong correlation…Xiang Li, Yubing Qian, Weiluo Ren et al.·Jun 17, 2024SaveLearn
Self-consistent Coulomb interactions for machine learning interatomic potentialsA ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local atom-centred…Jack Thomas, William J. Baldwin, Gábor Csányi et al.·Jun 16, 2024SaveLearn
Ab Initio Structure Solutions from Nanocrystalline Powder Diffraction DataA major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on…Gabe Guo, Tristan Saidi, Maxwell Terban et al.·Jun 16, 2024SaveLearn
Universal materials model of deep-learning density functional theory HamiltonianRealizing large materials models has emerged as a critical endeavor for materials research in the new era of artificial intelligence, but how to achieve this fantastic and challenging objective…Yuxiang Wang, Yang Li, Zechen Tang et al.·Jun 15, 2024SaveLearn
Manufactured Solutions for an Electromagnetic Slot ModelThe accurate modeling of electromagnetic penetration is an important topic in computational electromagnetics. Electromagnetic penetration occurs through intentional or inadvertent openings in an…Brian A. Freno, Neil R. Matula, Robert A. Pfeiffer et al.·Jun 13, 2024SaveLearn
High-order implicit solver in conservative formulation for tokamak plasma transport equationsAn efficient numerical scheme for solving transport equations for tokamak plasmas within an integrated modelling framework is presented. The plasma transport equations are formulated as…Andrei Ludvig-Osipov, Dmytro Yadykin, Pär Strand·Jun 13, 2024SaveLearn
FireBench: A High-fidelity Ensemble Simulation Framework for Exploring Wildfire Behavior and Data-driven ModelingBackground. Wildfire research uses ensemble methods to analyze fire behaviors and assess uncertainties. Nonetheless, current research methods are either confined to simple models or complex…Qing Wang, Matthias Ihme, Cenk Gazen et al.·Jun 12, 2024SaveLearn
Energy Spectrum of Primary Knock-on Atoms and Atomic Displacement Calculations in Metallic Alloys Under Neutron IrradiationMaterials subjected to neutron irradiation experience damage due to displacement cascades triggered by nuclear reactions. This paper presents a practical method to calculate primary atomic recoil…Faranak Hatami·Jun 12, 2024SaveLearn