Compact and Stable Representation of Real-Frequency Spectral Functions for Machine LearningWe introduce a compact and stable moment representation for real-frequency Green's functions, hybridization functions, and self-energies for machine-learning applications, avoiding the…Xinyang Dong, Ido Zemach, Lei Zhang et al.·Jul 13, 2026SaveLearn
Structure-preserving variational neural fields: Uncertainty-quantified reduced-order modeling of nonlinear conservation lawsReduced-order models, such as latent dynamics models, are becoming mainstream for accelerating simulations for parameterized physical systems governed by nonlinear conservation laws. However, most…Aviral Prakash, Marc L. Klasky·Jul 13, 2026SaveLearn
MARUT: An Exascale-Ready, GPU-Accelerated High-Order CFD Framework with AMR for High-Speed Flows and Finite-Rate ChemistryWe present MARUT, a scalable multi-GPU computational fluid dynamics (CFD) framework designed for high-fidelity simulations of compressible flows spanning subsonic to hypersonic regimes, including…Trishit Mondal, Ameya D. Jagtap·Jul 13, 2026SaveLearn
From Paper to Program: Knowledge Externalization and Bottleneck Diagnosis in AI-Assisted Quantum Many-Body ProgrammingImplementing quantum many-body algorithms from the literature is fragile when executable correctness depends on tacit choices of index order, gauge, fermionic sign, contraction sequence, and scaling…Yi Zhou·Jul 13, 2026SaveLearn
Understanding Chemical Short-Range Order in CoNiV via Mode AnalysisWe analyze chemical short-range order in equiatomic fcc NiCoV using molecular-dynamics snapshots generated with a machine-learned interatomic potential. Radial distribution functions identify stable…Jilang Miao, Miaomiao Jin·Jul 12, 2026SaveLearn
Functional Expansion Tallies of Matrix Operators for Prediction for Integrated Autocorrelation Time in Batch Monte Carlo: an Analytic 2D Scattering Chain BenchmarkWe investigate functional expansion tallies as a reduced-basis representation for predicting inter-cycle correlations in Monte Carlo transport. Using an analytic two-dimensional isotropic…Jilang Miao, Guillaume L. Giudicelli, William Reed Kendrick·Jul 12, 2026SaveLearn
Stochastic simulations of nonlinear reaction-diffusion equations using an exponential integratorStochastic simulations can be generated from deterministic reaction-diffusion equations by discretising in space and time and interpreting coefficients in the resulting system of discretised…Elliot J. Carr·Jul 11, 2026SaveLearn
Scale-Bridging Phase-Field Modeling of Microstructure Evolution by FE2 Computational HomogenizationPhase-field models have become a standard tool for simulating complex microstructure evolution in materials, but their application to engineering-scale components is often hindered by prohibitive…Geralf Hütter, Fenil Lathiya, Vincent von Oertzen et al.·Jul 10, 2026SaveLearn
Ab initio quantum embedding at finite temperature with density matrix embedding theoryWe present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals,…Laurence Giordano, Y. Stanley Tan, Zhi-Hao Cui et al.·Jul 10, 2026SaveLearn
Repurposing acquisition devices into trigger-based timing synchronization of breakdown events during MITICA high voltage holding experimentsA critical requirement for MITICA -- a full-scale prototype of the heating Neutral Beam Injectors hosted at the Consorzio RFX Neutral Beam Test Facility for the ITER experiment -- is the capability…Andrea Rigoni Garola, Luca Lotto, Gabriele Manduchi et al.·Jul 9, 2026SaveLearn
Learned Committors as Reaction Coordinates for Nucleation RatesA central challenge in the analysis of first-order phase transitions is the identification of optimal reaction coordinates. In principle, the committor is the ideal choice; however, its computational…Hubert J. Naguszewski, David Quigley·Jul 9, 2026SaveLearn
Parallel simulation of rarefied gas flows on unstructured meshes using the DIG-augmented DSMC methodWhile the direct simulation Monte Carlo (DSMC) is a mainstream stochastic particle method for simulating rarefied gas flows, it incurs excessively high computational costs in the near continuum…Tao Huang, Liyan Luo, Hong Deng et al.·Jul 9, 2026SaveLearn
Scaling WaterLily.jl with MPI and an improved geometric multigrid solverWe present recent performance-oriented developments in WaterLily, a scale-resolving incompressible flow solver written in pure Julia that runs seamlessly on CPUs and GPUs of any vendor. Supported by…Bernat Font, Marin Lauber, Tzu-Yao Huang et al.·Jul 9, 2026SaveLearn
A Puck-informed mode-resolved phase-field fatigue framework for unidirectional compositesFatigue fracture in unidirectional fibre-reinforced composites is strongly mode dependent: transverse and off-axis cycling is governed by matrix and inter-fibre mechanisms, whereas fibre-aligned…Aamir Dean·Jul 8, 2026SaveLearn
Semilocal exchange functionals from the exact-exchange condition for the hydrogen atom: Hydrogenic exactness and recovery of Rydberg-like bound statesIn semilocal density functionals the exchange potential decays too rapidly outside atoms and molecules and lacks the correct -1/r tail; as a consequence, functionals from PBE to modern meta-GGAs…Fumihiro Imoto·Jul 8, 2026SaveLearn
Collaborate to decorrelate in path space: Hamiltonian replica exchange transition interface sampling (HRETIS)We present Hamiltonian Replica Exchange Transition Interface Sampling (HRETIS), a path sampling framework designed to efficiently sample rare events in systems with complex potential energy…Sina Safaei, Parham Rezaee, An Ghysels·Jul 8, 2026SaveLearn
Inverse Low-Dimensional Manifold Reconstruction Framework for Spatiotemporal Reconstruction of Compressible Physical FieldsCompressible physical fields are widely present in the real physical world, but current artificial intelligence lacks an understanding mechanism for the non-differentiable features in compressible…Qiang Liu, Feng Ma, Wei Zhu et al.·Jul 8, 2026SaveLearn
Radiation Damage Cascades in Fullerite Using Molecular DynamicsMolecular dynamics is used to study radiation cascades in solid C60 under ambient conditions. Simulations are performed for Primary Knock-On Atom (PKA) energies from 0.1 to 1 keV, and cascades are…Ethan P. Turner, Paolo Raiteri, Nigel A. Marks·Jul 8, 2026SaveLearn
Path Integral Monte Carlo for Fictitious Identical Particles with ξ-EnsembleIn this work, a path integral Monte Carlo (PIMC) algorithm for fictitious identical particles (FIP) is proposed by introducing a ξ-ensemble and performing PIMC simulations on the resulting…Yunuo Xiong·Jul 8, 2026SaveLearn
Navigating committor landscape of biomolecules with a general pairwise interaction modelSampling rare conformation transitions between metastable states is a central challenge in atomistic simulations. While the committor function serve as an ideal reaction coordinate for driving…Jintu Zhang, Zichang Jin, Huifeng Zhao et al.·Jul 8, 2026SaveLearn
Analytic structure and asymptotic analysis of screened second-order exchange in the uniform electron gasThe uniform electron gas underlies the local-density approximation of density-functional theory, yet correlation contributions beyond the random-phase approximation (RPA) are known mainly through…Fumihiro Imoto·Jul 8, 2026SaveLearn
Impact of Courant number on the results of numerical simulating of signal propagation in non-dispersive homogeneous mediaThe paper is devoted to the study of the connection between the numerical dispersion arising in FDTD modeling of electromagnetic signal propagation in nondispersive homogeneous media optically…P. A. Makarov, R. N. Skandakov, V. A. Ustyugov et al.·Jul 7, 2026SaveLearn
Gradient-Based Inverse Design of Free-Energy Landscapes with Diffusion ModelsFree-energy surfaces govern the populations of metastable states and the barriers that control transitions between them, making their direct optimization a central challenge in molecular and…Eli Zick, Dan Mendels·Jul 7, 2026SaveLearn
Mass-Conserving Physics-Informed Neural Networks For The One-Dimensional Advection-Diffusion EquationThe advection-diffusion equation is a fundamental model of transport phenomena in which mass conservation is an essential physical constraint. While classical schemes such as Crank-Nicolson preserve…Eszra Forenita Sigalingging, Liu Kin Men, Setianto Setianto et al.·Jul 7, 2026SaveLearn
Watts per event: evaluating Sustainability of HEP Event Generators beyond the LHC eraThe development, tuning and operation of Monte Carlo event generators beyond the LHC era require vast amount of resources. In this study we investigate the sustainability of these software with a…Szabolcs Molnár, Gábor Bíró, Gábor Papp et al.·Jul 6, 2026SaveLearn