Theoretical Analysis of Topotomography Using Small Intragranular Strain ApproximationsTopo-Tomography (TT) is a synchrotron-based X-ray diffraction imaging technique used to characterize grain shape and crystal orientation in polycrystalline samples. This work aims to provide a…Zheheng Liu, Nicola Vigano, Henry Proudhon et al.·Oct 9, 2025SaveLearn
Iterated Agent for Symbolic RegressionSymbolic regression (SR), the automated discovery of mathematical expressions from data, is a cornerstone of scientific inquiry. However, it is often hindered by the combinatorial explosion of the…Zhuo-Yang Song, Zeyu Cai, Shutao Zhang et al.·Oct 9, 2025SaveLearn
A Virtual Fields Method-Genetic Algorithm (VFM-GA) calibration framework for isotropic hyperelastic constitutive models with application to an elastomeric foam materialThis work introduces a calibration framework for material parameter identification in isotropic hyperelastic constitutive models. The framework synergizes the Virtual Fields Method (VFM) to define an…Zicheng Yan, Jialiang Tao, Christian Franck et al.·Oct 9, 2025SaveLearn
Interpolative separable density fitting on adaptive real space gridsWe generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for…Hai Zhu, Chia-Nan Yeh, Miguel A. Morales et al.·Oct 9, 2025SaveLearn
GPU-MetaD: Full-Life-Cycle GPU Accelerated Metadynamics with Machine Learning PotentialsLarge-scale molecular dynamics simulations with high accuracy have been increasingly popular for their capability to bridge the gap between atomistic modeling and mesoscale phenomena. Both machine…Haoting Zhang, Qiuhan Jia, Zhennan Zhang et al.·Oct 8, 2025SaveLearn
Integration of Silica in G4CMP for Phonon Simulations: Framework and Tools for Material IntegrationSuperconducting detectors with sub-eV energy resolution have demonstrated success setting limits on Beyond the Standard Model (BSM) physics due to their unique sensitivity to low-energy events.…Caitlyn Stone-Whitehead, Israel Hernandez, Connor Bray et al.·Oct 8, 2025SaveLearn
msmJAX: Fast and Differentiable Electrostatics on the GPU in PythonWe present msmJAX, a Python package implementing the multilevel summation method with B-spline interpolation, a linear-scaling algorithm for efficiently evaluating electrostatic and other long-range…Florian Buchner, Johannes Schörghuber, Nico Unglert et al.·Oct 7, 2025SaveLearn
New GPU developments in the Madgraph CUDACPP plugin: kernel splitting, helicity streams, cuBLAS color sumsThe first production release of the CUDACPP plugin for the Madgraph5aMC@NLO generator, which speeds up matrix element (ME) calculations for leading-order (LO) processes using a data parallel…Andrea Valassi·Oct 6, 2025SaveLearn
SHarmonic: A fast and accurate implementation of spherical harmonics for electronic-structure calculationsThe authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the harmonics written in…Xavier Andrade, Jacopo Simoni, Yuan Ping et al.·Oct 6, 2025SaveLearn
The dawn of alchemical free-energy methods in biomolecular simulationsFrom the onset of fundamental statistical mechanical constructs formulated in the late 19th century, alchemical free-energy methods slowly emerged and transitioned to become operational tools of…Daniele Macuglia, Giovanni Ciccotti, Benoît Roux·Oct 6, 2025SaveLearn
Structure-Preserving MHD-Driftkinetic Discretization for Wave-Particle InteractionsWe present a structure-preserving discretization of the hybrid magnetohydrodynamics (MHD)-driftkinetic system for simulations of low-frequency wave-particle interactions. The model equations are…Byung Kyu Na, Stefan Possanner, Xin Wang·Oct 5, 2025SaveLearn
Uncertainty quantification of reacting fluids interacting with porous media using a hybrid physics-based and data-driven approachAccurately simulating coupled physical processes under uncertainty is essential for reliable modeling and design in performance-critical applications such as combustion systems. Ablative heat shield…Diba Behnoudfar, Kyle E. Niemeyer·Oct 4, 2025SaveLearn
A review on the Parameter Space Concept and its use for crystal structure determinationWe present a comprehensive review of the emerging crystal structure determination method Parameter Space Concept (PSC), which solves and refines either partial or complete crystal structures by…Matthias Zschornak, Muthu Vallinayagam, Melanie Nentwich et al.·Oct 3, 2025SaveLearn
Fully automated inverse co-optimization of templates and block copolymer blending recipes for DSA lithographyThe directed self-assembly (DSA) of block copolymers (BCPs) offers a highly promising approach for the fabrication of contact holes or vertical interconnect access at sub-7nm technology nodes. To…Yuhao Zhou, Huangyan Shen, Qingliang Song et al.·Oct 3, 2025SaveLearn
Instabilities and Phase Transformations in Architected Metamaterials: a Gradient-Enhanced Continuum ApproachArchitected metamaterials such as foams and lattices exhibit a wide range of properties governed by microstructural instabilities and emerging phase transformations. Their macroscopic…Sarvesh Joshi, S. Mohammad Mousavi, Craig M. Hamel et al.·Sep 30, 2025SaveLearn
Hybrid Delta Tracking Schemes Using a Track-Length EstimatorIn Monte Carlo radiation transport calculations, Woodcock-delta tracking is a common alternative to the more popular surface tracking technique. In this work we introduce a delta-tracking algorithm…Joanna Piper Morgan, Ilham Variansyah, Kayla B. Clements et al.·Sep 30, 2025SaveLearn
Method for backtracking the layer thermal conductivities of multilayer thin film structure using coupled Newton Raphson approach and 3-omega approachThe thermal conductivity of thin films is commonly estimated using the 3-omega experimental method. When calibrating the test setup, it is customary to use a specimen with a known thermal…Aigbe Awenlimobor, Jiajun Xu·Sep 30, 2025SaveLearn
TBPLaS 2.0: a Tight-Binding Package for Large-scale SimulationThe common exact diagonalization-based techniques to solving tight-binding models suffer from O(N2) and O(N3) scaling with respect to model size in memory and CPU time, hindering their applications…Yunhai Li, Zewen Wu, Miao Zhang et al.·Sep 30, 2025SaveLearn
The uniqueness of inverse scattering problems, reciprocity principles, and nonradiating sources related to low-signature structuresThis paper is about perfectly electrically conducting structures designed to produce negligible scattered power when exposed to a time-harmonic plane electromagnetic wave. The structures feature…Johan Helsing, Anders Karlsson·Sep 30, 2025SaveLearn
A general optimization framework for mapping local transition-state networksUnderstanding how complex systems transition between states requires mapping the energy landscape that governs these changes. Local transition-state networks reveal the barrier architecture that…Qichen Xu, Anna Delin·Sep 30, 2025SaveLearn
FESTIM v2.0: Upgraded framework for multi-species hydrogen transport and enhanced performanceFESTIM is an open-source finite element framework for modelling the transport of hydrogen isotopes in materials. It provides a flexible and extensible tool for simulating diffusion, trapping, surface…James Dark, Rémi Delaporte-Mathurin, Jørgen S. Dokken et al.·Sep 29, 2025SaveLearn
Symmetry-preserving random batch Ewald method for constant-potential simulation of electrochemical systemsConstant potential molecular dynamics simulation plays important role for applications of electrochemical systems, yet the calculation of charge fluctuation on electrodes remains a computational…Weihang Gao, Qi Zhou, Qianru Zhang et al.·Sep 29, 2025SaveLearn
Interplay of Variance Reduction and Population Control in Monte Carlo Neutron TransportMonte Carlo methods are widely used for neutron transport simulations at least partly because of the accuracy they bring to the modeling of these problems. However, the computational burden…Jordan Northrop, Ilham Variansyah, Todd Palmer et al.·Sep 26, 2025SaveLearn
Fracture-Driven Single Bubble Grows and Migration Model in Aquatic MudsMethane (CH4) is the most prevalent hydrocarbon and a significant greenhouse gas found in the atmosphere. Buoyancy-driven CH4 bubble growth and migration within muddy aquatic sediments are…Regina Katsman·Sep 26, 2025SaveLearn
A Physics-Informed Machine Learning Framework for Solid Boundary Treatment in Meshfree Particle MethodsMeshfree particle methods, such as Smoothed Particle Hydrodynamics (SPH) and the Moving Particle Semi-Implicit (MPS) method, are widely used to simulate complex free-surface and multiphase flows. A…Nariman Mehranfar, Ahmad Shakibaeinia·Sep 26, 2025SaveLearn