A mapping-based projection of detailed kinetics uncertainty onto reduced manifoldsPropagating uncertainties introduced by chemical reaction rate parameters to high-fidelity numerical simulations of complex combustion devices is necessary to ascertain impact on computational…Vansh Sharma, Shuzhi Zhang, Rahul Jain et al.·Mar 11, 2026SaveLearn
A GEMM-based direct solver for finite-difference Poisson problems in non-uniform gridsWe present a direct Poisson solver for massively parallel simulations on three-dimensional Cartesian grids with non-uniform spacing. The method uses a tensor-based formulation in which the operator…Pedro Costa, Duarte Palancha, Joshua Romero et al.·Mar 10, 2026SaveLearn
Infrared spectroscopy of protonated water clusters via the quantum thermal bath method and highly accurate machine-learned potentialsThe spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous solutions in a…T. Baird, R. Vuilleumier, S. Bonella·Mar 10, 2026SaveLearn
A multi-phase-field model for fiber-reinforced composite laminates based on puck failure theoryThis article proposes a multi-phase-field model using the Puck failure theory to predict the failure in fiber-reinforced composites (FRCs) laminates. Specifically, this work proposes a…Pavan Kumar Asur Vijaya Kumar, Rafael Fleischhacker, Aamir Dean et al.·Mar 10, 2026SaveLearn
Optimal parallelisation strategies for flat histogram Monte Carlo samplingFlat histogram methods, such as Wang--Landau sampling, provide a means for high-throughput calculation of phase diagrams of atomistic/lattice model systems. Many parallelisation schemes with varying…Hubert J. Naguszewski, Christopher D. Woodgate, David Quigley·Mar 10, 2026SaveLearn
Tensor Train Representation of High-Dimensional Unsteady Flamelet ManifoldsThis study, for the first time, investigates the use of tensor trains (TTs) to represent high-dimensional unsteady flamelet progress variable (UFPV) manifolds in chemically reacting computational…Sinan Demir, Pierson Guthrey, Jason Burmark et al.·Mar 9, 2026SaveLearn
Computationally Efficient Data-Driven Topology Design Independent from High-Infoentropy Initial DatasetTopology optimization (TO) has been widely adopted in engineering design; however, it is prone to being trapped in local optima, particularly in strongly nonlinear problems. Sensitivity-free…Jun Yang, Ziliang Wang, Shintaro Yamasaki·Mar 9, 2026SaveLearn
A fully open-source framework for streaming and cloud-processing of low-field MRI dataPurpose: To present a fully open-source framework for quasi-real-time streaming and cloud-based processing of low-field (LF) MRI data, addressing the growing computational demands of advanced…T. Guallart-Naval, J. Stairs, J. M. Algarín et al.·Mar 8, 2026SaveLearn
Full-Scale GPU-Accelerated Transient EM-Thermal-Mechanical Co-Simulation for Early-Stage Design of Advanced PackagesIn the early-stage design of advanced electronic packages, designers face a critical trade-off between simulation fidelity and computational turnaround time. Conventional early-stage methodologies…Hongyang Liu, Tejas Kulkarni, Ganesh Subbarayan et al.·Mar 7, 2026SaveLearn
Frustrated supermolecules: the high-pressure phases of crystalline methaneMethane is the simplest hydrocarbon, yet it exhibits an extraordinarily complicated series of crystal phases. Notably, the non-plastic phases have large unit cells with nearly, but not quite cubic…Marcin Kirsz, Miguel Martinez-Canales, Ayobami D. Daramola et al.·Mar 6, 2026SaveLearn
Tree codes and sort-and-sweep algorithms for neighborhood computation: A cache-conscious comparisonNeighborhood algorithms may take a considerable percentage of computer time in discrete element methods (DEM). While the sort-and-sweep algorithm is ideal in some ways, as it only deal with particles…Dominik Krengel, Yuki Watanabe, Ko Kandori et al.·Mar 5, 2026SaveLearn
Floating-point consistent cross-verification methodology for reproducible and interoperable DDA solvers with fair benchmarkingThe discrete dipole approximation (DDA) is a widely used and versatile numerical method for solving electromagnetic scattering by arbitrarily shaped objects. Despite its popularity, quantitative…Clément Argentin, Patrick C. Chaumet, Michel Gross et al.·Mar 3, 2026SaveLearn
On the Intrinsic Link between Gradient Strengthening and Passivation Onset in Single Crystal PlasticityA finite-deformation framework for gradient crystal plasticity is developed within a thermodynamically consistent setting grounded in Gurtin's power-conjugate formulation. The model introduces a flow…Habib Pouriayevali·Mar 2, 2026SaveLearn
Update of PHYSBO: Improving Usability and Portability of Bayesian Optimization for Physics and Materials ResearchBayesian optimization (BO) is widely used to accelerate physics and materials research, where objective function evaluations are computationally or experimentally expensive. While many BO frameworks…Yuichi Motoyama, Kazuyoshi Yoshimi, Tatsumi Aoyama et al.·Mar 2, 2026SaveLearn
NEP-CG and NEP-AACG: Efficient coarse-grained and multiscale all-atom-coarse-grained neuroevolution potentialsMachine-learned coarse-grained (CG) models often suffer from noisy training data, limiting their accuracy and transferability. We propose a method to generate low-noise training data based on the…Zheyong Fan, Wenjun Zhang, Zhenhao Zhang et al.·Mar 1, 2026SaveLearn
mrfmsim: A modular, extendable, and readable simulation package for magnetic resonance force microscopy experimentsWe present mrfmsim, an open-source Python package that facilitates the design, simulation, and analysis of magnetic resonance force microscopy (MRFM) experiments. MRFM is a scanning-probe technique…Peter Sun, Corinne E. Isaac, Michael C. Boucher et al.·Feb 28, 2026SaveLearn
Shaping the Digital Future of ErUM Research: Sustainability & EthicsThis workshop report from "Shaping the Digital Future of ErUM Research: Sustainability & Ethics" (Aachen, 2025) reviews progress on sustainability measures in data-intensive ErUM-Data research since…Luca Di Bella, Jan Bürger, Markus Demleitner et al.·Feb 27, 2026SaveLearn
A unified variational framework for phase-field fracture and third-medium contact in finite deformation hyperelasticityThis paper presents a unified variational framework that integrates phase-field fracture (PFF) and third-medium contact (TMC) within finite deformation hyperelasticity. The key idea is that both…Jaemin Kim, Gukheon Kim, Sungmin Yoon et al.·Feb 27, 2026SaveLearn
Random batch sum-of-Gaussians method for molecular dynamics simulation of particle systems in the NPT ensembleIn this work, we develop a random batch sum-of-Gaussians (RBSOG) method for molecular dynamics simulations of charged systems in the isothermal-isobaric (NPT) ensemble. We introduce an SOG splitting…Zhen Jiang, Jiuyang Liang, Qi Zhou·Feb 27, 2026SaveLearn
Ceci n'est pas un committor, yet it samples like one: efficient sampling via approximated committor functionsAtomistic simulations are widely used to investigate reactive processes but are often limited by the rare event problem due to kinetic bottlenecks. We recently introduced an enhanced sampling…Enrico Trizio, Giorgia Rossi, Michele Parrinello·Feb 26, 2026SaveLearn
Discovery of Interpretable Physical Laws in Materials via Language-Model-Guided Symbolic RegressionDiscovering interpretable physical laws from high-dimensional data is a fundamental challenge in scientific research. Traditional methods, such as symbolic regression, often produce complex,…Yifeng Guan, Chuyi Liu, Dongzhan Zhou et al.·Feb 26, 2026SaveLearn
Adaptive Patching for Tensor Train ComputationsQuantics Tensor Train (QTT) operations such as matrix product operator contractions are prohibitively expensive for large bond dimensions. We propose an adaptive patching scheme that exploits…Gianluca Grosso, Marc K. Ritter, Stefan Rohshap et al.·Feb 25, 2026SaveLearn
Phase-Dependent Excitonic Light Harvesting and Photovoltaic Limits in Monolayer Y2TeO2 MOenesWe investigate phase-dependent electronic and excitonic phenomena in monolayer Y2TeO2 MOenes in the 1T and 2H polymorphs using first-principles theory and an effective many-body framework. Phonon…Bill D. A. Huacarpuma, Jose A. dos S. Laranjeira, Nicolas F. Martins et al.·Feb 25, 2026SaveLearn
Emergent Rate Laws for Collective Lying-Standing TransitionsLying-standing transitions in the first molecular monolayer at organic-inorganic interfaces strongly influence interface dipoles, energy-level alignment, and growth modes, yet their collective…Anna Werkovits, Simon B. Hollweger, Oliver T. Hofmann·Feb 25, 2026SaveLearn
Efficient and Accurate Method for Separating Variant Components from Invariant Background and Component Model Fusion for Fast RFIC Design Space ExplorationThe design of RFIC often involves exploring a large number of design variations in an invariant background composed of the processing stack and unchanged circuit blocks. Conventional electromagnetic…Hongyang Liu, Dan Jiao·Feb 24, 2026SaveLearn