The semi-explicit nonsmooth Newmark time integrator for robust unilateral contact in dynamic fragmentation simulationsNumerical simulations of solids undergoing dynamic fragmentation, a problem characterized by dynamic fracture and dense contacts, require accurately capturing the transition from a solid continuum to…Thibault Ghesquière-Diérickx, Guillaume Anciaux, Vincent Acary et al.·May 31, 2026SaveLearn
Exploring Neural Network Surrogates for High-Order Mesh-Free InterpolantsMesh-free numerical methods offer flexibility in the discretisation of complex geometries, showing significant potential for problems where mesh-based methods struggle. Although high-order…Lucas Gerken Starepravo, Georgios Fourtakas, Steven Lind et al.·May 31, 2026SaveLearn
Rossi-alpha Benchmark Validation of a Static Alpha Eigenvalue Capability in OpenMCA static alpha eigenvalue capability was implemented in a modified version of the open-source Monte Carlo radiation transport code OpenMC and validated against Rossi-alpha measurements from 21…William Zywiec, Alessandro Ingegno, David Heinrichs et al.·May 30, 2026SaveLearn
Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure CalculationsSimulating large molecular systems comprising thousands of atoms requires highly scalable methodologies. While modern Density Functional Theory (DFT) codes exhibit linear scaling, solving the…Abhiram Badrinarayanan, Davor Davidovic, Edoardo Di Napoli et al.·May 29, 2026SaveLearn
SimulCost: A Cost-Aware Benchmark and Toolkit for Automating Physics Simulations with LLMsEvaluating LLM agents for scientific tasks has focused on token costs while ignoring tool-use costs like simulation time and experimental resources. As a result, metrics like pass@k become…Yadi Cao, Sicheng Lai, Jiahe Huang et al.·May 29, 2026SaveLearn
Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptorsThe GW plus Bethe-Salpeter equation (GW-BSE) formalism is a well-established approach for calculating excitation energies and optical spectra of molecules, nanostructures, and crystalline materials.…Maximilian Graml, Jan Wilhelm·May 29, 2026SaveLearn
Introducing an Extensible Open-Source Toolkit Suite for Studying Second Harmonic Generation: A Case Study of Depleted Pulsed Gaussian Wave SHGSecond Harmonic Generation (SHG) in nonlinear crystals has been extensively investigated, but most existing models still rely on simplifying assumptions. In realistic settings, thermal effects…Mostafa M. Rezaee, Mohammad Sabaeian, Alireza Motazedian et al.·May 28, 2026SaveLearn
WF-Bench: A Benchmark for Neural Network WaveFunction Expressivity and Scaling LawsWe present a comprehensive benchmarking dataset and empirical scaling law analysis for neural network wavefunctions by matching them to a wide spectrum of famous many body target wavefunctions. The…Lixing Zhang, Guijing Duan, Di Luo·May 28, 2026SaveLearn
Physics Enhanced Deep Surrogates for the Phonon Boltzmann Transport EquationDesigning materials with controlled heat flow at the nano-scale is central to advances in microelectronics, thermoelectrics, and energy-conversion technologies. At these scales, phonon transport…Antonio Varagnolo, Giuseppe Romano, Raphaël Pestourie·May 28, 2026SaveLearn
Surface Contact Approximation for Magneto-Thermal Finite Element Analysis of No-Insulation HTS CoilsHigh-temperature superconducting (HTS) coated conductors (CCs) can be wound into no-insulation (NI) coils, in which electrical current can partially bypass local normal zones via turn-to-turn contact…Erik Schnaubelt, Louis Denis, Mariusz Wozniak et al.·May 27, 2026SaveLearn
Application of Reinforcement Learning for Multigroup Energy Grid Optimization for Neutron Transport Criticality ProblemsThe optimization of energy group structures is integral to ensure the accuracy of multigroup neutron transport calculations. This works introduces the use of reinforcement learning (RL) with…Ben Whewell, Nathan Gibson, Ajeeta Khatiwada·May 27, 2026SaveLearn
Consistent Projection of Langevin Dynamics: Preserving Thermodynamics and Kinetics in Coarse-Grained ModelsCoarse graining (CG) is an important task for efficient modeling and simulation of complex multi-scale systems, such as the conformational dynamics of biomolecules. This work presents a…Vahid Nateghi, Lara Neureither, Selma Moqvist et al.·May 27, 2026SaveLearn
Active learning with physics-informed neural networks for optimal sensor placement in deep tunneling through transversely isotropic elastic rocksThis paper presents a deep learning strategy to simultaneously solve Partial Differential Equations (PDEs) and back-calculate their parameters in the context of deep tunnel excavation. A…Alec Tristani, Chloé Arson·May 27, 2026SaveLearn
Exact Boundary Enforcement Along Implicit Geometries for Physics-Informed, Deep Learning Problems in Continuum MechanicsSolutions to well-posed problems in continuum mechanics are continuously dependent upon prescribed boundary conditions. Because of this, variations in the enforcement of boundary data can impact the…Cody Rucker, Brittany A. Erickson·May 26, 2026SaveLearn
Local Surrogates for Harmonic Vibrational Entropy in MultilatticesHarmonic vibrational entropy is a key finite-temperature contribution to defect thermodynamics, but direct evaluation by dense Hessian diagonalization scales cubically with atom count and is too…Tina Torabi, Jiale Linghu, Yangshuai Wang·May 26, 2026SaveLearn
A Differentiable Programming Framework for Accurate and Stable Reduced-Order Modeling of Chaotic FlowsClassical Proper Orthogonal Decomposition (POD)-based Galerkin projection models of chaotic flows typically require a large number of modes as well as stabilization or closure terms to achieve…Anant Kumar, Oliver Morales, Rohit Deshmukh·May 26, 2026SaveLearn
An ALE approach to reduce spurious numerical mixing through variational minimizers: application to internal wavesSpurious numerical mixing is a frequent phenomenon in ocean models. In this paper, we present an efficient and robust methodology that defines the vertical grid motion so that this mixing is reduced.…Andreas Alexandris-Galanopoulos, George Papadakis·May 26, 2026SaveLearn
Mesoscopic Modeling of Structure-Transport Relationships in Dense CNT Films Containing Amorphous CarbonCarbon nanotube (CNT) films are widely considered as prospective building blocks for advanced electronic and nanostructured materials. In particular, electrical transport in high-density CNT films…Yvelin Giret, Filippo Federici Canova, Al-Moatasem El-Sayed et al.·May 26, 2026SaveLearn
Uncovering multi-channel magnetic hopfion annihilation via a single-node, billion-spin-scale atomistic frameworkModern atomistic spin simulations combine long stochastic trajectories, thermodynamic sampling, static optimization and multi-image transition-path workflows, all of which rely on repeated evaluation…Qichen Xu, Anna Delin·May 25, 2026SaveLearn
Linac: linear algebra with CUDA over finite fieldsSolving linear systems of polynomial equations is a ubiquitous problem in both mathematics and physics. The standard approach, Gaussian elimination, scales cubically with system size and often…Giuseppe De Laurentis, Jack Franklin·May 25, 2026SaveLearn
Best practices for second-generation Car-Parrinello ab initio molecular dynamics with CP2K/QuickstepSecond-generation Car--Parrinello ab initio molecular dynamics (CP2G AIMD) combines a Born--Oppenheimer-like nuclear equation of motion with a predictor-corrector propagation of the…Thomas D. Kühne·May 25, 2026SaveLearn
A Radiation Exchange Factor Formulation with Proven Non-Negativity and Unconditional Energy ConservationThis paper presents a matrix formulation of the scalar laws of radiative transfer. The method applies to coupled mixed boundary condition problems on general domains. Participating media can range…Nikolaj Maack Bielefeld·May 25, 2026SaveLearn
Machine-learned atomistic simulations reveal the basis of hydrogen-induced crack-plane transition in alpha-FeHydrogen-related fracture in body-centered cubic Fe and ferritic steels often appears as transgranular quasi-cleavage rather than purely intergranular failure, especially at low to moderate hydrogen…Jiaqin Xu, Zhiqiang Zhao, Kazuma Ito et al.·May 24, 2026SaveLearn
Improvement of Clamonds solution of the Colebrook-White equation: highest accuracy for engineering purposes with one iterationThe Colebrook-White equation is the widely used basis for the calculation of the friction factor lambda for flows in pipes and ducts. Because this equation is implicit in lambda, many solutions have…Ernst Grosse-Dunker·May 24, 2026SaveLearn
The Method of Simultaneous Solutions Applied to Neutron Transport and Heat ConductionThis paper provides an initial description of the Method of Simultaneous Solutions, a Monte Carlo approach that simultaneously solves multiple Boltzmann-transport-like phenomena. Here, it is used to…Dean Price, Brian Kiedrowski, Benoit Forget·May 23, 2026SaveLearn