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arXiv 2025年

作者： Fuchs, Paul Sanocki, Michal Zavadlav, Julija Multiscale Modeling of Fluid Materials Department of Engineering Physics and Computation TUM School of Engineering and Design Technical University of Munich Germany Atomistic Modeling Center Munich Data Science Institute Technical University of Munich Germany

Graph Neural Network (GNN) potentials relying on chemical locality offer near-quantum mechanical accuracy at significantly reduced computational costs. By propagating local information to distance particles, Message-passing neural networks (MPNNs) extend the locality concept to model interactions beyond their local neighborhood. Still, this locality precludes modeling long-range effects, such as charge transfer, electrostatic interactions, and dispersion effects, which are critical to adequately describe many real-world systems. In this work, we propose the Charge Equilibration Layer for Long-range Interactions (CELLI) to address the challenging modeling of non-local interactions and the high computational cost of MPNNs. This novel architecture generalizes the fourth-generation high-dimensional neural network (4GHDNN) concept, integrating the charge equilibration (Qeq) method into a model-agnostic building block for modern equivariant GNN potentials. A series of benchmarks show that CELLI can extend the strictly local Allegro architecture to model highly non-local interactions and charge transfer. Our architecture generalizes to diverse datasets and large structures, achieving an accuracy comparable to MPNNs at about twice the computational efficiency. © 2025, CC BY.

关键词： Graph neural networks

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NONLINEAR TRANSIENT DYNAMIC ANALYSIS OF SOIL PAVEMENT INTERACTION UNDER MOVING LOAD - A COUPLED BEM-FEM APPROACH

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ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS 1994年第1期14卷 99-112页

作者： PAN, G OKADA, H ATLURI, SN Computation Modeling Center Georgia Institute of Technology Atlanta Georgia 30332 USA

The nonlinear transient dynamic analysis of a 3-D linear elastic pavement placed on an elastoplastic soil medium, subject to a moving load, is presented. The time domain nonlinear boundary element method for the soil medium is combined with the finite element method for the pavement. The nonlinear BEM is based on an initial stress approach. The accuracy of the algorithm is verified by comparison with available analytical solutions and published numerical results.

关键词： INELASTIC SOIL SOIL-PAVEMENT INTERACTION DYNAMIC ANALYSIS MOVING LOAD BOUNDARY ELEMENTS FINITE ELEMENTS

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Large shear rate behavior for the Hebraud-Lequeux model Dedicated to the NSFC-CNRS Chinese-French summer institute on fluid mechanics in 2010

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Science China Mathematics 2012年第2期55卷 435-452页

作者： OLIVIER Julien Archimedes Center for Modeling Analysis and Computation University of Crete Iraklio 71003 Greece

The H@braud-Lequeux model is a model describing the flow of soft glassy material in a simple shear flow configuration. It is given by a kinetic/Fokker-Planck-type equation whose coefficients depend on the shear rate of the experiment. In this paper we want to study what happens to the stationary solutions of this model when the shear rate is asymptotically large. In order to do that, we expand the solution of the equation using singular perturbation tools. In the end, we rigorously prove the estimate of Hebraud and Lequeux that the material asymptotically behaves as a Newtonian fluid.

关键词： singular limit non-Newtonian rheology kinetic equations

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Immersive Training for Two-Person Radiological Surveys

Immersive Training for Two-Person Radiological Surveys

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IEEE Virtual Reality Conference 2009

作者： Koepnick, Steven Norpchen, Derek Sherman, William R. Coming, Daniel S. Center for Advanced Visualization Computation and Modeling Desert Reseach Instutute

ISBN: (纸本)9781424439430

Civil Support Teams (CST) must be ready to respond to a variety of potential situations involving dangerous materials. For many of these materials, standard real-world training methods can be successfully employed. Training involving radiological agents, however, poses a greater challenge than for other agents due to a lack of materials that can suitably mimic the situation without the danger of the real material. To address the need of providing a good training system for learning how to behave when responding to a radiological threat, we have developed a CST immersive training system. Our system simulates a radiological threat in a virtual environment and allows users to practice surveying the threat using virtual representations of the world and necessary equipment. We developed novel multi-user interaction techniques to enable simultaneous training for two CST members. The 92(nd) CST tested the system and provided feedback throughout the development process. The team teamed to use the system with little coaching, quickly learned to navigate and interact via wand controls, and ultimately performed a successful demonstration of a radiological survey using our system for their superior officers.

关键词： 3D user interfaces collaborative virtual reality immersive training

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On parallel programming language caper 9th

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9th International Conference on High-Performance Computing and Networking, HPCN Europe 2001

作者： Vartanov, Sergey R. The Center of Mathematical Modeling and Computation Technologies Slavonic University H. Emin 123 Yerevan Armenia

ISBN: (纸本)3540422935

Caper is a parallel programming language, which supports declarative parallel computations and control of all architectures by Flynn [1]. Caper has a self-organization and asynchronous events processing programming means. Represented language has various variables with different scope, time of creation and survival time. Besides, Caper has so called "controlled variables" or variables with statuses, which allow to regulate usage of variables by different parallel processes. Caper based on virtual machines system, including own parallel virtual machine. This property allows to create programs not depended on multitasking management of operating systems. © Springer-Verlag Berlin Heidelberg 2001.

关键词： Virtual machine

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On signal reconstruction from its spectrogram

On signal reconstruction from its spectrogram

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44th Annual Conference on Information Sciences and Systems, CISS 2010

作者： Balan, Radu University of Maryland Department of Mathematics Center for Scientific Computation and Mathematical Modeling College Park MD 20850 United States

ISBN: (纸本)9781424474172

This paper presents a framework for discrete-time signal reconstruction from absolute values of its short-time Fourier coefficients. Our approach has two steps. In step one we reconstruct a band-diagonal matrix associated to the rank-one operator Kx = xx*. In step two we recover the signal x by solving an optimization problem. The two steps are somewhat independent, and one purpose of this paper is to present a framework that decouples the two problems. The solution to the first step is connected to the problem of constructing frames for spaces of Hilbert-Schmidt operators. The second step is somewhat more elusive. Due to inherent redundancy in recovering x from its associated rank-one operator Kx, the reconstruction problem allows for imposing supplemental conditions. In this paper we make one such choice that yields a fast and robust reconstruction. However this choice may not necessarily be optimal in other situations. It is worth mentioning that this second step is related to the problem of finding a rank-one approximation to a matrix with missing data. ©2010 IEEE.

关键词： Signal reconstruction

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A three-dimensional two-level gradient smoothing meshfree method for rainfall induced landslide simulations

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Frontiers of Structural and Civil Engineering 2019年第2期13卷 337-352页

作者： Dongdong WANG Jiarui WANG Junchao WU Junjun DENG Ming SUN Department of Civil Engineering and Xiamen Engineering Technology Center far Intelligent Maintenance of Infrastructures Xiamen UniversityXiamen 361005China Fujian Provincial Key Laboratory of Mathematical Modeling and High-Performance Scientific Computation Xiamen University Xiamen 361005China

A three-dimensional two-level gradient smoothing meshfree method is presented for rainfall induced landslide simulations. The two-level gradient smoothing for meshfree shape function is elaborated in the threedimensional Lagrangian setting with detailed implementation procedure. It is shown that due to the successive gradient smoothing operation without the requirement of derivative computation in the present formulation, the two-level smoothed gradient of meshfree shape function is capable of achieving a given influence domain more efficiently than the standard gradient of meshfree shape function. Subsequently, the two-level smoothed gradient of meshfree shape function is employed to discretize the weak form of coupled rainfall seepage and soil motion equations in a nodal integration format, as provides an efficient three-dimensional regularized meshfree formulation for large deformation rainfall induced landslide simulations. The exponential damage and pressure dependent plasticity relationships are utilized to describe the failure evolution in landslides. The plastic response of soil is characterized by the true effective stress measure, which is updated according to the rotationally neutralized objective integration algorithm. The effectiveness of the present threedimensional two?level gradient smoothing meshfree method is demonstrated through numerical examples.

关键词： meshfree method landslide rainfall three-dimensional two-level gradient smoothing nodal integration

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A simulation-based comparison between parametric and nonparametric estimation methods in PBPK models

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Journal of Inverse and Ill-Posed Problems 2005年第1期13卷 1-26页

作者： Banks, H.T. Ma, Y. Potter, L.K. Center for Research in Scientific Computation North Carolina State University Raleigh NC 27695-8205 United States Scientific Computing and Mathematical Modeling GlaxoSmithKline Research Triangle Park NC 27709 United States

We compare parametric and nonparametric estimation methods in the context of PBPK modeling using simulation studies. We implement a Monte Carlo Markov Chain simulation technique in the parametric method, and a functional analytical approach to estimate the probability distribution function directly in the nonparametric method. The simulation results suggest an advantage for the parametric method when the underlying model can capture the true population distribution. On the other hand, our calculations demonstrate some advantages for a nonparametric approach since it is a more cautious (and hence safer) way to assess the distribution when one does not have sufficient knowledge to assume a population distribution form or parametrization. The parametric approach has obvious advantages when one has significant a priori information on the distributions sought, although when used in the nonparametric method, prior information can also significantly facilitate estimation. © VSP 2005.

关键词： ESTIMATION theory SIMULATION methods & models MONTE Carlo method MARKOV processes PROBABILITY theory

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IMPLEMENTATION OF MIXED METHODS AS FINITE DIFFERENCE METHODS AND APPLICATIONS TO NONISOTHERMAL MULTIPHASE FLOW IN POROUS MEDIA

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Journal of computational Mathematics 2006年第3期24卷 281-294页

作者： Zhang-xin Chen Xi-jun Yu Center for Scientific Computation Box 750156 Southern Methodist University Dallas TX 75275-0156 USA Research Center for Science Xi'an Jiaotong University Xi'an 710049 China Center for Advanced Reservoir Modeling and Simulation College Vof Engineering'PekingI University China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Beijing 100088 China

In this paper we consider mixed finite element methods for second order elliptic problems. In the case of the lowest order Brezzi-Douglas-Marini elements （if d = 2） or Brezzi- Douglas-Duran-Fortin elements （if d = 3） on rectangular parallelepipeds, we show that the mixed method system, by incorporating certain quadrature rules, can be written as a simple, cell-centered finite difference method. This leads to the solution of a sparse, positive semidefinite linear system for the scalar unknown. For a diagonal tensor coefficient, the sparsity pattern for the scalar unknown is a five point stencil if d = 2, and seven if d = 3. For a general tensor coefficient, it is a nine point stencil, and nineteen, respectively. Applications of the mixed method implementation as finite differences to nonisothermal multiphase, multicomponent flow in porous media are presented.

关键词： Finite difference Implementation Mixed method Error estimates Superconvergence Tensor coefficient Nonisothermal multiphase Multicomponent flow Porousmedia.

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BURGERS’ EQUATION WITH VANISHING HYPER-VISCOSITY*

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Communications in Mathematical Sciences 2004年第2期2卷 317-324页

作者： Tadmor, Eitan Department of Mathematics Center for Scientific Computation and Mathematical Modeling (CSCAMM) Institute for Physical Science & Technology (IPST) University of Maryland College Park 20742 MD United States

We prove that bounded solutions of the vanishing hyper-viscosity equation, (Formula Presented) converge to the entropy solution of the corresponding convex conservation law (Formula Presented). The hyper-viscosity case, s > 1, lacks the monotonicity which underlines the Krushkov BV theory in the viscous case s = 1. Instead we show how to adapt the Tartar-Murat compensated compactness theory together with a weaker entropy dissipation bound to conclude the convergence of the vanishing hyper-viscosity. © 2004 International Press

关键词： Compensated compactness Conservation law Entropy dissipation Hyper-viscosity

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