A Modified Bisecting K-Means for Approximating Transfer Operators: Application to the Lorenz EquationsWe investigate the convergence behavior of the extended dynamic mode decomposition for constructing a discretization of the continuity equation associated with the Lorenz equations using a nonlinear…Andre N. Souza, Simone Silvestri·Dec 4, 2024SaveLearn
Tree Code Based Neighborhood Algorithms for Discrete Element MethodsWe report our experiences for the development of a neighborhood algorithm implemented via tree-codes to optimize the performance of a discrete element method (DEM) for convex polytopes. Our…Yuki Watanabe, Dominik Krengel, Hans-Georg Matuttis·Dec 4, 2024SaveLearn
Lagrangian Homotopy Analysis Method using the Least Action PrincipleThe Homotopy Analysis Method (HAM) is a powerful technique which allows to derive approximate solutions of both ordinary and partial differential equations. We propose to use a variational approach…Gervais Nazaire Chendjou Beukam, Jean Pierre Nguenang, Stefano Ruffo et al.·Dec 4, 2024SaveLearn
A Graph Neural Network Simulation of Dispersed SystemsWe present a Graph Neural Network (GNN) that accurately simulates a multidisperse suspension of interacting spherical particles. Our machine learning framework is built upon the recent work of…Aref Hashemi, Aliakbar Izadkhah·Dec 4, 2024SaveLearn
A time-discontinuous elasto-plasticity formalism to simulate instantaneous plastic flow burstsPlastic flow is conventionally treated as continuous in finite element (FE) codes, whether in isotropic, anisotropic plasticity, or crystal plasticity. This approach, derived from continuum…Mathias Lamari, Pierre Kerfriden, Oguz Umut Salman et al.·Dec 3, 2024SaveLearn
Goupil: A Monte Carlo engine for the backward transport of low-energy gamma-raysGoupil is a software library designed for the Monte Carlo transport of low-energy gamma-rays, such as those emitted from radioactive isotopes. The library is distributed as a Python module. It…Valentin Niess, Kinson Vernet, Luca Terray·Dec 3, 2024SaveLearn
A simple tool for the optimization of 1D phononic and photonic bandgap filtersWe develop an effective computational tool for simulating the scattering of 1D waves by a composite layer architected in an otherwise homogeneous medium. The layer is designed as the union of…Prasanna Salasiya, Bojan B. Guzina·Dec 2, 2024SaveLearn
Designing Optically Addressable Nitrogen-Vacancy Centers in Ultra-Small Nanodiamonds: Insights from First-Principles CalculationsUltrasmall nanodiamonds (USNDs) are promising platforms for fluorescent and quantum sensing applications. Here we present first-principles electronic structure calculations of color centers in USNDs,…Arpan Kundu, Francesco Martinelli, Giulia Galli·Dec 2, 2024SaveLearn
Iterative variational learning of committor-consistent transition pathways using artificial neural networksThis contribution introduces a neural-network-based approach to discover meaningful transition pathways underlying complex biomolecular transformations in coherence with the committor function. The…Alberto Megías, Sergio Contreras Arredondo, Cheng Giuseppe Chen et al.·Dec 2, 2024SaveLearn
Efficiency of parallel computations of gravitational forces by TreeCode method in N-body modelsModeling of collisionless galactic systems is based on the N-body model, which requires large computational resources due to the long-range nature of gravitational forces. The most common method for…Nikolay M. Kuzmin, Danila S. Sirotin, Alexander V. Khoperskov·Dec 2, 2024SaveLearn
Enhancing multiscale simulations for spark plasma sintering with a novel Direct FE2 frameworkThe spark plasma sintering (SPS) process, a key technology for advanced material manufacturing, demands accurate and efficient simulation tools to capture the complex electro-thermal-mechanical…A. Kumar, Z. Zhang, M. Bambach et al.·Dec 2, 2024SaveLearn
Enhanced solid solution hardening by off-center substitutional solute atoms in α-TiMost recently, some substitutional solute atoms in α-Ti have been predicted to occupy unexpectedly the low-symmetry (LS) positions away from the high-symmetry (HS) lattice site, which was…Zi-Han Yu, Shuo Cao, Rui Yang et al.·Dec 2, 2024SaveLearn
Forward and Inverse Simulation of Pseudo-Two-Dimensional Model of Lithium-Ion Batteries Using Neural NetworksIn this work, we address the challenges posed by the high nonlinearity of the Butler-Volmer (BV) equation in forward and inverse simulations of the pseudo-two-dimensional (P2D) model using the…Myeong-Su Lee, Jaemin Oh, Dong-Chan Lee et al.·Dec 2, 2024SaveLearn
Fractionalized Kohn-Sham Scheme for Strongly Correlated ElectronsWe propose to expand the territory of density functional theory to strongly correlated electrons by reformulating the Kohn-Sham scheme in the representation of fractionalized particles. We call it…Bo Zhao, Jingyu Zhao, Zheng Zhu et al.·Dec 2, 2024SaveLearn
FeynKrack: A continuum model for quasi-brittle damage through Feynman-Kac killed diffusionContinuum damage mechanics (CDM) is a popular framework for modelling crack propagation in solids. The CDM uses a damage parameter to quantitatively assess what one loosely calls `material…Ved Prakash, Upadhyayula M. M. A. Sai Gopal, Sanhita Das et al.·Dec 1, 2024SaveLearn
High-Fidelity Description of Platelet Deformation Using a Neural OperatorThe goal of this work is to investigate the capability of a neural operator (DeepONet) to accurately capture the complex deformation of a platelet's membrane under shear flow. The surrogate model…Marco Laudato, Luca Manzari, Khemraj Shukla·Dec 1, 2024SaveLearn
Integrated simulation of cavity design and radiation transport codes (ACE3P + Geant4)A simulation workflow has been developed to study dark current (DC) radiation effects using ACE3P and Geant4. The integrated workflow interfaces particle data transfer and geometry between the…Lixin Ge, Zenghai Li, Cho-Kuen Ng et al.·Dec 1, 2024SaveLearn
Monte Carlo Sensitivity Coefficients and Analytical Benchmarks for Unresolved Resonance Probability TablesThe Monte Carlo differential operator sampling method is applied to the computation of sensitivity coefficients of unresolved resonance probability table cross sections. Three new analytical…Brian C. Kiedrowski·Nov 30, 2024SaveLearn
Continuous Approximation of the Ising Hamiltonian: Exact Ground States and Applications to Fidelity Assessment in Ising MachinesIn this study, we present a novel analytical approach to solving large-scale Ising problems by reformulating the discrete Ising Hamiltonian into a continuous framework. This transformation enables us…Amirhossein Rezaei, Mahmood Hasani, Alireza Rezaei et al.·Nov 29, 2024SaveLearn
On analytical integration of interaction potentials between cylindrical and rectangular bodies with a focus on van der Waals attractionThe paper deals with the analytical integration of interaction potentials between specific geometries such as disks, cylinders, rectangles, and rectangular prisms. Interaction potentials are modeled…Aleksandar Borković, Michael H. Gferer, Roger A. Sauer·Nov 28, 2024SaveLearn
Diffuse interface treatment in generalized curvilinear coordinates with grid-adapting interface thicknessA general approach for transforming phase field equations into generalized curvilinear coordinates is proposed in this work. The proposed transformation can be applied to isotropic, non-isotropic,…Henry Collis, Shahab Mirjalili, Ali Mani·Nov 27, 2024SaveLearn
Complex Valued Deep Operator Network (DeepONet) [G] for Three Dimensional Maxwell's Equations: G ∈ Cm × nMaxwell's equations, a system of linear partial differential equations (PDEs), describe the behavior of electric and magnetic fields in time and space and are essential for many important…Qile Jiang, Marc Salvadori, Dale Ota et al.·Nov 27, 2024SaveLearn
PHOENIX -- Paderborn highly optimized and energy efficient solver for two-dimensional nonlinear Schr\"odinger equations with integrated extensionsIn this work, we introduce PHOENIX, a highly optimized explicit open-source solver for two-dimensional nonlinear Schr\"odinger equations with extensions. The nonlinear Schr\"odinger equation and its…Jan Wingenbach, David Bauch, Xuekai Ma et al.·Nov 27, 2024SaveLearn
Physics Informed Neural Networks (PINNs) as intelligent computing technique for solving partial differential equations: Limitation and Future prospectsIn recent years, Physics-Informed Neural Networks (PINNs) have become a representative method for solving partial differential equations (PDEs) with neural networks. PINNs provide a novel approach to…Weiwei Zhang, Wei Suo, Jiahao Song et al.·Nov 27, 2024SaveLearn
Exponential speed up in Monte Carlo sampling through Radial UpdatesRecently, it has been shown that the hybrid Monte Carlo (HMC) algorithm is guaranteed to converge exponentially to a given target probability distribution p(x) e-V(x) on non-compact…Johann Ostmeyer·Nov 27, 2024SaveLearn