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Modelling the effect of changes in defect geometry on chemically active surfaces by the boundary element technique

Surface Science 1988年第1-2期202卷 32-57页

作者： Peirce, Anthony P. Rabitz, Herschel Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 United States Department of Chemistry Princeton University Princeton NJ 08544 United States

The boundary element (BE) technique is used to analyze the effect of defect structures upon desorption processes on two-dimensional chemically active surfaces. The standard BE algorithm for diffusion is modified to incorporate the effects of bulk desorption, and an explicit scheme is proposed for the treatment of the non-linear equations associated with localized defect structures. The BE algorithm proposed here provides an elegant representation of the effects of localized non-linear reactions which allows arbitrarily oriented defect structures to be modelled without having to perform mesh deformation. A class of trapping reactions is assumed to occur along defect structures, and the effect of changes in defect geometry on the balance between the desorptive processes is explored. A number of interesting competitive/cooperative phenomena are observed to occur for the various shapes of defect geometry, including strong intrinsic competition in circular defect structures that form islands of nearly constant concentration, a redistribution of material along V-shaped defect structures in a way that reflects relative competitiveness of defects on opposite sides of the defect structure, and a reduction of competitiveness for defect distributions that are less regular in shape. The proposed BE algorithm is shown to provide a useful technique for modelling the effect of defect structures on chemically active surfaces. © 1988.

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A qualitative study of the dynamic behavior for adaptive gradient algorithms

arXiv

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arXiv 2020年

作者： Ma, Chao Wu, Lei Weinan, E. Department of Mathematics Stanford University Program in Applied and Computational Mathematics Princeton University Program in Applied and Computational Mathematics Department of Mathematics Princeton University

The dynamic behavior of RMSprop and Adam algorithms is studied through a combination of careful numerical experiments and theoretical explanations. Three types of qualitative features are observed in the training loss curve: fast initial convergence, oscillations, and large spikes in the late phase. The sign gradient descent (signGD) flow, which is the limit of Adam when taking the learning rate to 0 while keeping the momentum parameters fixed, is used to explain the fast initial convergence. For the late phase of Adam, three different types of qualitative patterns are observed depending on the choice of the hyper-parameters: oscillations, spikes, and divergence. In particular, Adam converges much smoother and even faster when the values of the two momentum factors are close to each other. This observation is particularly important for scientific computing tasks, for which the training process usually proceeds into the high precision regime. Copyright © 2020, The Authors. All rights reserved.

关键词： Gradient methods

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Effective Maxwell Equations from Time-dependent Density Functional Theory

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Acta Mathematica Sinica,English Series 2011年第2期27卷 339-368页

作者： Weinan E Jianfeng LU Xu YANG Department of Mathematics and Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 USA Beijing International Center for Mathematical Research and School of Mathematical Sciences Peking University Beijing 100871 P. R. China Department of Mathematics Courant Institute of Mathematical Sciences New York University New York NY 10012 USA

The behavior of interacting electrons in a perfect crystal under macroscopic external electric and magnetic fields is studied. Effective Maxwell equations for the macroscopic electric and magnetic fields are derived starting from time-dependent density functional theory. Effective permittivity and permeability coefficients are obtained.

关键词： Time-dependent density functional theory Maxwell equations effective permittivity electromagnetic fields

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Noisy Hegselmann-Krause systems: Phase transition and the 2R-conjecture 55

Noisy Hegselmann-Krause systems: Phase transition and the 2R...

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55th IEEE Conference on Decision and Control, CDC 2016

作者： Wang, Chu Li, Qianxiao Weinan, E. Chazelle, Bernard Program in Applied and Computational Mathematics Princeton University PrincetonNJ08540 United States Nokia Bell Labs 600 Mountain Avenue Murray HillNJ07974 United States Department of Mathematics Program in Applied and Computational Mathematics Princeton University NJ08540 United States Department of Computer Science Princeton University PrincetonNJ08540 United States

ISBN: (纸本)9781509018376

The classic Hegselmann-Krause (HK) model for opinion dynamics consists of a set of agents on the real line, each one instructed to move, at every time step, to the mass center of the agents within a fixed distance R. In this work, we investigate the effects of noise in the continuous-time version of the model as described by its mean-field Fokker-Planck equation. In the presence of a finite number of agents, the system exhibits a phase transition from order to disorder as the noise increases. We introduce an order parameter to track the phase transition and resolve the corresponding phase diagram. The system undergoes a phase transition for small R but none for larger R. Based on the stability analysis of the mean-field equation, we derive the existence of a forbidden zone for the disordered phase to emerge. We also provide a theoretical explanation for the well-known 2R conjecture, which states that, for a random initial distribution in a fixed interval, the final configuration consists of clusters separated by a distance of roughly 2R. Our theoretical analysis confirms previous simulations and predicts properties of the noisy HK model in higher dimension. © 2016 IEEE.

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Robust camera location estimation by convex programming

Robust camera location estimation by convex programming

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IEEE Conference on Computer Vision and Pattern Recognition, CVPR 2015

作者： Özyeşil, Onur Singer, Amit Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544-1000 United States Department of Mathematics Princeton University PrincetonNJ08544-1000 United States

ISBN: (纸本)9781467369640

3D structure recovery from a collection of 2D images requires the estimation of the camera locations and orientations, i.e. the camera motion. For large, irregular collections of images, existing methods for the location estimation part, which can be formulated as the inverse problem of estimating n locations t1, t2,..., tn in 3 from noisy measurements of a subset of the pairwise directions ti-tj/||ti-tj||, are sensitive to outliers in direction measurements. In this paper, we firstly provide a complete characterization of well-posed instances of the location estimation problem, by presenting its relation to the existing theory of parallel rigidity. For robust estimation of camera locations, we introduce a two-step approach, comprised of a pairwise direction estimation method robust to outliers in point correspondences between image pairs, and a convex program to maintain robustness to outlier directions. In the presence of partially corrupted measurements, we empirically demonstrate that our convex formulation can even recover the locations exactly. Lastly, we demonstrate the utility of our formulations through experiments on Internet photo collections. © 2015 IEEE.

关键词： Convex optimization

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Level sets of quantum control landscapes

Level sets of quantum control landscapes

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4th International Symposium on Communications, Control, and Signal Processing, ISCCSP-2010

作者： Beltrani, Vincent Dominy, Jason Ho, Tak-San Rabitz, Herschel Department of Chemistry Princeton University NJ 08544 United States Program in Applied and Computational Mathematics Princeton University NJ 08544 United States

ISBN: (纸本)9781424462858

A controlled quantum system possesses a search landscape defined by the observable value as a functional of the control field. Within the search landscape, there exist level sets of controls giving the same observable value. This paper focuses on level sets of the transition probability P i→f. For transition probabilities 0 i→fi→f = 1, a second order D-MORPH algorithm is presented that can explore the perfect control level set. D-MORPH is utilized to identify level set members that exhibit certain desirable secondary characteristics, e.g., minimal pulse ftuence. Numerical simulations for finite level systems are presented to illustrate the variety of control behavior found across level set members. ©2010 IEEE.

关键词： Quantum optics

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An expectation-maximization algorithm for continuous-time hidden Markov models

arXiv

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arXiv 2021年

作者： Wang, Qingcan Weinan, E. Program in Applied and Computational Mathematics Princeton University United States Department of Mathematics and Program in Applied and Computational Mathematics Princeton University United States

We propose a unified framework that extends the inference methods for classical hidden Markov models to continuous settings, where both the hidden states and observations occur in continuous time. Two different settings are analyzed: hidden jump process with a finite state space, and hidden diffusion process with a continuous state space. For each setting, we first estimate the hidden states given the observations and model parameters, showing that the posterior distribution of the hidden states can be described by differential equations in continuous time. We then consider the estimation of unknown model parameters, deriving the continuous-time formulas for the expectation-maximization algorithm. We also propose a Monte Carlo method based on the continuous formulation, sampling the posterior distribution of the hidden states and updating the parameter *** Codes 60J25, 65C40 Copyright © 2021, The Authors. All rights reserved.

关键词： Continuous time systems

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Coarse-graining the dynamics of a driven interface in the presence of mobile impurities: Effective description via diffusion maps

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Physical Review E 2009年第3期80卷 031102-031102页

作者： Benjamin E. Sonday Mikko Haataja Ioannis G. Kevrekidis []Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Developing effective descriptions of the microscopic dynamics of many physical phenomena can both dramatically enhance their computational exploration and lead to a more fundamental understanding of the underlying physics. Previously, an effective description of a driven interface in the presence of mobile impurities, based on an Ising variant model and a single empirical coarse variable, was partially successful [M. Haataja et al., Phys. Rev. Lett. 92, 160603 (2004)]; yet it underlined the necessity of selecting additional coarse variables in certain parameter regimes. In this paper we use a data mining approach to help identify the coarse variables required. We discuss the implementation of this diffusion map approach, the selection of a similarity measure between system snapshots required in the approach, and the correspondence between empirically selected and automatically detected coarse variables. We conclude by illustrating the use of the diffusion map variables in assisting the atomistic simulations and we discuss the translation of information between fine and coarse descriptions using lifting and restriction operators.

关键词： Data mining

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Anomalous suppression of large-scale density fluctuations in classical and quantum spin liquids

arXiv

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arXiv 2025年

作者： Chen, Duyu Samajdar, Rhine Jiao, Yang Torquato, Salvatore Materials Research Laboratory University of California Santa BarbaraCA93106 United States Department of Physics Princeton University PrincetonNJ08544 United States Princeton Center for Theoretical Science Princeton University PrincetonNJ08544 United States Materials Science and Engineering Arizona State University TempeAZ85287 United States Department of Physics Arizona State University TempeAZ85287 United States Department of Chemistry Princeton University PrincetonNJ08544 United States Princeton Materials Institute Princeton University PrincetonNJ08540 United States Program in Applied and Computational Mathematics PrincetonNJ08544 United States

Classical spin liquids (CSLs) are intriguing states of matter that do not exhibit long-range magnetic order and are characterized by an extensive ground-state degeneracy. Adding quantum fluctuations, which induce dynamics between these different classical ground states, can give rise to quantum spin liquids (QSLs). QSLs are highly entangled quantum phases of matter characterized by fascinating emergent properties, such as fractionalized excitations and topological order. One such exotic quantum liquid is the Z2 QSL, which can be regarded as a resonating valence bond (RVB) state formed from superpositions of dimer coverings of an underlying lattice. In this work, we unveil a hidden large-scale structural property of archetypal CSLs and QSLs known as hyperuniformity, i.e., normalized infinite-wavelength density fluctuations are completely suppressed in these systems. In particular, we first demonstrate that classical ensembles of close-packed dimers and their corresponding quantum RVB states are perfectly hyperuniform in general. Subsequently, we focus on a ruby-lattice spin liquid that was recently realized in a Rydberg-atom quantum simulator, and show that the QSL remains effectively hyperuniform even in the presence of a finite density of spinon and vison excitations, as long as the dimer constraint is still largely preserved. Moreover, we demonstrate that metrics based on the framework of hyperuniformity can be used to distinguish the QSL from other proximate quantum phases. These metrics can help identify potential QSL candidates, which can then be further analyzed using more advanced, computationally-intensive quantum numerics to confirm their status as true QSLs. © 2025, CC BY-NC-ND.

关键词： Quantum entanglement

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Artificial neural network approach to large-eddy simulation of compressible isotropic turbulence

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Physical Review E 2019年第5期99卷 053113-053113页

作者： Chenyue Xie Jianchun Wang Ke Li Chao Ma The Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

A subgrid-scale (SGS) model for large-eddy simulation (LES) of compressible isotropic turbulence is constructed by using a data-driven framework. An artificial neural network (ANN) based on local stencil geometry is employed to predict the unclosed SGS terms. The input features are based on the first-order and second-order derivatives of filtered velocity and temperature which appear in the second-order Taylor approximation of the SGS stress and heat flux. It is shown that the proposed ANN-7 model performs better than the gradient model in the a priori test. The correlation coefficient is larger and the relative error is smaller for ANN-7 model as compared to those of the gradient model in the a priori test. In an a posteriori analysis, the performance of ANN-7 model shows advantage over the dynamic Smagorinsky model and dynamic mixed model in the prediction of spectra and structure functions of velocity and temperature, and instantaneous flow structures. Artificial neural network is a promising tool for understanding the physical fundamentals of SGS unclosed terms with further improvement.

关键词： Compressible flows Turbulence

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