Boosting the Efficiency of the Differential Algebra-based Fast Multipole Method Using Symbolic Differential AlgebraThe Fast Multipole Method (FMM) computes pairwise interactions between particles with an efficiency that scales linearly with the number of particles. The method works by grouping particles based on…He Zhang·Aug 4, 2025SaveLearn
Predictive Chemical Kinetic Modeling of Pt-Catalyzed Dry Methane ReformingDry reforming of methane (DRM) over platinum catalysts offers a promising route for CO2 utilization and syngas (H2/CO) production, a versatile feedstock for synthetic fuels. This study employs…Esther Ritov, Alon Grinberg Dana·Aug 4, 2025SaveLearn
Moment Estimate and Variational Approach for Learning Generalized Diffusion with Non-gradient StructuresThis paper proposes a data-driven learning framework for identifying governing laws of generalized diffusions with non-gradient components. By combining energy dissipation laws with a physically…Fanze Kong, Chen-Chih Lai, Yubin Lu·Aug 3, 2025SaveLearn
Efficient solutions of eigenvalue problems in rarefied gas flowsThe linear stability analysis of the Boltzmann kinetic equation has recently garnered research interest due to its potential applications in space exploration, where rarefaction effects can render…Lei Wu·Aug 3, 2025SaveLearn
Frequency Dependent Polarizability for 1D Periodic Systems at Coupled Cluster with Single and Double Excitations LevelWe report the first implementation of the frequency-dependent electric dipole-electric dipole polarizability for 1D periodic systems computed with the coupled cluster with single and double…Marco Caricato, Taylor Parsons, Michael J. Frisch et al.·Aug 2, 2025SaveLearn
Point-wise Diffusion Models for Physical Systems with Shape Variations: Application to Spatio-temporal and Large-scale systemThis study introduces a novel point-wise diffusion model that processes spatio-temporal points independently to efficiently predict complex physical systems with shape variations. This methodological…Jiyong Kim, Sunwoong Yang, Namwoo Kang·Aug 2, 2025SaveLearn
Realization of Phonon FETs in 2D material through Engineered Acoustic MismatchField-effect transistors (FETs) predominantly utilize electrons for signal processing in modern electronics. In contrast, phonon-based field-effect transistors (PFETs)-which employ phonons for active…H. F. Feng, Z. Y. Xu, B. Liu et al.·Aug 2, 2025SaveLearn
Counting topological interface modes using simplicial characteristic classesA computational approach for predicting the number of topological interface modes (TIMs) in hermitian systems using the spectral flow - monopole (SFM) correspondence is presented. The number of TIMs…N. Bohlsen, I. Y. Dodin, H. Qin·Aug 1, 2025SaveLearn
Proper Orthogonal Decomposition-based Model-Order Reduction for Smoothed Particle Hydrodynamics Simulation -- Mass-Spring-Damper SystemModel Order Reduction (MOR) based on Proper Orthogonal Decomposition (POD) and Smooth Particle Hydrodynamics (SPH) has proven effective in various applications. Most MOR methods utilizing POD are…Lidong Fang, Zilong Song, Kirk Fraser et al.·Aug 1, 2025SaveLearn
Real-space Hubbard-corrected density functional theoryWe present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor…Sayan Bhowmik, Andrew J. Medford, Phanish Suryanarayana·Jul 31, 2025SaveLearn
Multiscale Unsteady Conjugate Transfer via Modal ProjectionThis paper presents a multiscale methodology for efficient unsteady conjugate heat transfer simulations. The solid domain is modelled by coupling a global representation of the temperature field,…Yann Dreze, Muting Hao, Luca di Mare·Jul 30, 2025SaveLearn
Following the Committor Flow: A Data-Driven Discovery of Transition PathwaysThe discovery of transition pathways to unravel distinct reaction mechanisms and, in general, rare events that occur in molecular systems is still a challenge. Recent advances have focused on…Cheng Giuseppe Chen, Chenyu Tang, Alberto Megías et al.·Jul 29, 2025SaveLearn
Chromo: A High-Performance Python Interface to Hadronic Event Generators for Collider and Cosmic-Ray SimulationsSimulations of hadronic and nuclear interactions are essential in both collider and astroparticle physics. The Chromo package provides a unified Python interface to multiple widely used hadronic…Anatoli Fedynitch, Hans Dembinski, Anton Prosekin·Jul 29, 2025SaveLearn
Physics-Informed Neural Networks with Dynamical Boundary ConstraintsPhysics-informed neural networks (PINNs) are numerical solvers that embed all the physical information of a system into the loss function of a neural network. In this way the learned solution…Andrés Martínez-Esteban, Pablo Calvo-Barlés, Luis Martín-Moreno et al.·Jul 29, 2025SaveLearn
Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe-Salpeter EquationWe present a real-time propagation method for computing linear and nonlinear optical properties of molecules based on the Bethe-Salpeter equation. The method follows the time evolution of the…Štěpán Marek, Jan Wilhelm·Jul 28, 2025SaveLearn
Neuromorphic Photonic Processing and Memory with Spiking Resonant Tunnelling Diode Neurons and Neural NetworksNeuromorphic computing-modelled after the functionality and efficiency of biological neural systems-offers promising new directions for advancing artificial intelligence and computational models.…Dafydd Owen-Newns, Joshua Robertson, Giovanni Donati et al.·Jul 28, 2025SaveLearn
Development of a Novel Riemann Solver for Solid DynamicsThis work presents a new finite volume framework for solid dynamics based on a momentum-deformation formulation. Building on the C-TOUCH methodology [1], a novel Roe-type Riemann solver is developed…Khoder Alhamwi Alshaar, J C Mandal·Jul 28, 2025SaveLearn
Parallel athermal quasistatic deformation stepping of molecular systemsThe athermal quasistatic deformation method provides an elegant solution to overcome the limitation of short time spans in molecular simulations. It provides overdamped conditions, allowing for the…Maximilian Reihn, Franz Bamer, Benjamin Stamm·Jul 28, 2025SaveLearn
Iterative Pretraining Framework for Interatomic PotentialsMachine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physical science. However,…Taoyong Cui, Zhongyao Wang, Dongzhan Zhou et al.·Jul 27, 2025SaveLearn
Multi-Resolution Training-Enhanced Kolmogorov-Arnold Networks for Multi-Scale PDE ProblemsMulti-scale PDE problems present significant challenges in scientific computing. While conventional MLP-based deep learning methods exhibit spectral bias in resolving multi-scale features, the…Yu-Sen Yang, Ling Guo, Xiaodan Ren·Jul 26, 2025SaveLearn
Proper Orthogonal Decomposition-based Model-Order Reduction for Smoothed Particle Hydrodynamics SimulationIn this paper, we present a projection-based model-order reduction (MOR) technique for smoothed particle hydrodynamics (SPH) simulations, which is a mesh-free approach within the Lagrangian…Lidong Fang, Zilong Song, Kirk Fraser et al.·Jul 26, 2025SaveLearn
Tensor Networks for Liquids in Heterogeneous SystemsMany-body correlations in strongly coupled liquids and plasmas are critical for many applications in nanofluids, biology, and fusion-related plasma physics, but their description in fully…Zachary A. Johnson, Luciano G. Silvestri, Pierson Guthrey et al.·Jul 25, 2025SaveLearn
A second-order particle Fokker-Planck-Master method for diatomic gas flowsThe direct simulation Monte Carlo (DSMC) method is widely used to describe rarefied gas flows. The DSMC method accounts for the transport and collisions of computational particles, resulting in…Joonbeom Kim, Eunji Jun·Jul 24, 2025SaveLearn
Atomistic Generative Diffusion for Materials ModelingWe present a generative modeling framework for atomistic systems that combines score-based diffusion for atomic positions with a novel continuous-time discrete diffusion process for atomic types.…Nikolaj Rønne, Bjørk Hammer·Jul 24, 2025SaveLearn
A causality inspired acceleration method for the fast temporal superposition of the finite line source solutionsWe present a novel, fast method to compute thermal interactions in solids, useful for time-dependent problems involving several sources and several time and space scales such as the ones encountered…Marc Basquens, Alberto Lazzarotto·Jul 24, 2025SaveLearn