Generative Quasi-Continuum Modeling of Confined Fluids at the NanoscaleWe present a data-efficient, multiscale framework for predicting the density profiles of confined fluids at the nanoscale. While accurate density estimates require prohibitively long timescales that…Bugra Yalcin, Ishan Nadkarni, Jinu Jeong et al.·Sep 10, 2025SaveLearn
HARD: A Performance Portable Radiation Hydrodynamics Code based on FleCSI FrameworkHydrodynamics And Radiation Diffusion (HARD) is an open-source application for high-performance simulations of compressible hydrodynamics with radiation-diffusion coupling. Built on the FleCSI…Julien Loiseau, Hyun Lim, Andrés Yagüe López et al.·Sep 10, 2025SaveLearn
DDNet: A Unified Physics-Informed Deep Learning Framework for Semiconductor Device ModelingThe accurate modeling of semiconductor devices plays a critical role in the development of new technology nodes and next-generation devices. Semiconductor device designers largely rely on advanced…Roberto Riganti, Matteo G. C. Alasio, Enrico Bellotti et al.·Sep 9, 2025SaveLearn
A unified framework for data-driven construction of stochastic reduced models with state-dependent memoryWe present a unified framework for the data-driven construction of stochastic reduced models with state-dependent memory for high-dimensional Hamiltonian systems. The method addresses two key…Zhiyuan She, Liyao Lyu, Bryan Ronain Smith et al.·Sep 8, 2025SaveLearn
Modeling Magnetoelastic Wave Interactions in Magnetic Films and Heterostructures: A finite-difference approachThe (inverse) magnetostrictive effect in ferromagnets couples the magnetic properties to the mechanical stress, allowing for an interaction between the magnetic and mechanical degrees of freedom. In…Peter Flauger, Matthias Küß, Michael Karl Steinbauer et al.·Sep 7, 2025SaveLearn
A Comparison of Surrogate Constitutive Models for Viscoplastic Creep Simulation of HT-9 SteelMechanistic microstructure-informed constitutive models for the mechanical response of polycrystals are a cornerstone of computational materials science. However, as these models become increasingly…Pieterjan Robbe, Andre Ruybalid, Arun Hegde et al.·Sep 5, 2025SaveLearn
A second-order volumetric boundary treatment for the lattice Boltzmann methodA new volumetric-type boundary treatment is introduced for the lattice Boltzmann method. Populations are projected onto a discontinuous piecewise linear basis and streamed using an exact geometrical…Kaj Hoefnagel, Damiano Casalino, Steven Hulshoff et al.·Sep 5, 2025SaveLearn
Hot-Ham: an accurate and efficient E(3)-equivariant machine-learning electronic structures calculation frameworkThe combinations of machine learning with ab initio methods have attracted much attention for their potential to resolve the accuracy-efficiency dilemma and facilitate calculations for large-scale…Zhixin Liang, Yunlong Wang, Chi Ding et al.·Sep 5, 2025SaveLearn
Enhanced Sampling in the Age of Machine Learning: Algorithms and ApplicationsMolecular dynamics simulations hold great promise for providing insight into the microscopic behavior of complex molecular systems. However, their effectiveness is often constrained by long…Kai Zhu, Enrico Trizio, Jintu Zhang et al.·Sep 4, 2025SaveLearn
A Highly Scalable TDMA for GPUs and Its Application to Flow Solver OptimizationA tridiagonal matrix algorithm (TDMA), Pipelined-TDMA, is developed for multi-GPU systems to resolve the scalability bottlenecks caused by the sequential structure of conventional divide-and-conquer…Seungchan Kim, Jihoo Kim, Sanghyun Ha et al.·Sep 4, 2025SaveLearn
An S-matrix Formalism for the Nonclassical Optical Response of Plasmonic Sphere AggregatesA computational method for the scattering of light by multiple nonclassical plasmonic nanospheres, each of which has multiple (non-)concentric dielectric or metallic layers, is presented. The…Xin Zheng, Christos Mystilidis, Christos Tserkezis et al.·Sep 4, 2025SaveLearn
Accurate and scalable deep Maxwell solvers using multilevel iterative methodsNeural networks have promise as surrogate partial differential equation (PDE) solvers, but it remains a challenge to use these concepts to solve problems with high accuracy and scalability. In this…Chenkai Mao, Jonathan A. Fan·Sep 3, 2025SaveLearn
Bryne: sustainable prototyping of finite element modelsOpen-source simulation frameworks are evolving rapidly to provide accessible tools for the numerical solution of partial differential equations. Modern finite element (FEM) software such as FEniCS,…Benjamin Terschanski, Robert Klöfkorn, Andreas Dedner et al.·Sep 2, 2025SaveLearn
Probing the partition function for temperature-dependent potentials with nested samplingThermodynamic properties can be in principle derived from the partition function, which, in many-atom systems, is hard to evaluate as it involves a sum on the accessible microscopic states. Recently,…Lune Maillard, Philippe Depondt, Fabio Finocchi et al.·Sep 2, 2025SaveLearn
Inference of epidemic networks: the effect of different data typesWe investigate how the properties of epidemic networks change depending on the availability of different types of data on a disease outbreak. This is achieved by introducing mathematical and…Oscar Fajardo-Fontiveros, Carl J. E. Suster, Eduardo G. Altmann·Sep 2, 2025SaveLearn
Explaining Optomechanical Libration Spectra: A Stochastic Simulation ApproachWe present a practical and computationally effective Ito-Taylor expansion based stochastic simulation framework for modeling rotational optomechanics experiments. By developing a model using this…Ankush Gogoi, Vikram Pakrashi, Joanna A. Zielinska·Sep 1, 2025SaveLearn
Learning by training: emergent return-point memory from cyclically tuning disordered sphere packingsMany living and artificial systems improve their fitness or performance by adapting to changing environments or diverse training data. However, it remains unclear how such environmental variation…Mengjie Zu, Carl P. Goodrich·Sep 1, 2025SaveLearn
Multiscale light-matter dynamics in quantum materials: from electrons to topological superlatticesLight-matter dynamics in topological quantum materials enables ultralow-power, ultrafast devices. A challenge is simulating multiple field and particle equations for light, electrons, and atoms over…Taufeq Mohammed Razakh, Thomas Linker, Ye Luo et al.·Aug 31, 2025SaveLearn
Statistics of Residual Stress in Random Microstructures: Mean-Field Estimates and Full-Field ValidationsFluctuations of local fields are crucial for the prediction of failure in random composites across different scales as well as estimating the inelastic behaviour of it. This can be quantified…Tarkes Dora Pallicity·Aug 31, 2025SaveLearn
rhodent: A Python package for analyzing real-time TDDFT responseReal-time time-dependent density functional theory (rt-TDDFT) is a well-established method for studying the dynamic response of matter in the femtosecond or optical range. In this method, the…Jakub Fojt, Tuomas P. Rossi, Paul Erhart·Aug 30, 2025SaveLearn
Calibrating a Finite-strain Phase-field Model of Fracture for Bonded Granular Materials with Uncertainty QuantificationTo study the mechanical behavior of mock high explosives, an experimental and simulation program was developed to calibrate, with quantified uncertainty, a material model of the bonded granular…Abigail C. Schmid, Erik Jensen, Fabio Di Gioacchino et al.·Aug 29, 2025SaveLearn
Particle swarm optimization of divertor targets for heat load controlDivertor targets in magnetic confinement fusion devices must be designed to handle extreme heat loads. Fast approximation of heat loads with FLARE based on field line reconstruction from an…H. Frerichs·Aug 29, 2025SaveLearn
Generative Latent Space Dynamics of Electron DensityModeling the time-dependent evolution of electron density is essential for understanding quantum mechanical behaviors of condensed matter and enabling predictive simulations in spectroscopy,…Yuan Chiang, Youngsoo Choi, Daniel Osei-Kuffuor·Aug 29, 2025SaveLearn
GPU-acceleration of the Discontinuous Galerkin Shallow Water Equations Model (DG-SWEM) with OpenACCThis paper presents a porting of DG-SWEM, a first-order discontinuous Galerkin solver for storm surge based on the Advanced Circulation Model (ADCIRC), to NVIDIA GPUs. Time-explicit discontinuous…Chayanon Wichitrnithed, Eirik Valseth, Ethan J. Kubatko et al.·Aug 28, 2025SaveLearn
Fast Methods For Multisite Charge Transfer Processes II: Analytic Nuclear Gradients and Nonadiabatic Dynamics For cCASSCF(1,M) and cCASSCF(2M-1,M) WavefunctionsWe derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole…Tian Qiu, Joseph E. Subotnik·Aug 28, 2025SaveLearn