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NERNST-PLANCK-NAVIER-STOKES SYSTEMS NEAR EQUILIBRIUM

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arXiv 2020年

作者： Constantin, Peter Ignatova, Mihaela Lee, Fizay-Noah DEPARTMENT OF MATHEMATICS PRINCETON UNIVERSITY PRINCETONNJ08544 United States DEPARTMENT OF MATHEMATICS TEMPLE UNIVERSITY PHILADELPHIAPA19122 United States PROGRAM IN APPLIED AND COMPUTATIONAL MATHEMATICS PRINCETON UNIVERSITY PRINCETONNJ08544 United States

The Nernst-Planck-Navier-Stokes system models electrodiffusion of ions in a fluid. We prove global existence of solutions in bounded domains in three dimensions with either blocking (no-flux) or uniform selective (special Dirichlet) boundary conditions for ion concentrations. The global existence of strong solutions is established for initial conditions that are sufficiently small perturbations of steady state solutions. The solutions remain close to equilbrium in strong norms. The main two steps of the proof are (1) the decay of the sum of relative entropies (Kullback-Leibler divergences) and (2) the control of L2 norms of deviations by the sum of relative *** Codes 35Q30, 35Q35, 35Q92 Copyright © 2020, The Authors. All rights reserved.

关键词： Navier Stokes equations

A sharp interface Lagrangian-Eulerian method for flexible-body fluid-structure interaction

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arXiv 2022年

作者： Kolahdouz, Ebrahim M. Wells, David R. Rossi, Simone Aycock, Kenneth I. Craven, Brent A. Griffith, Boyce E. Center for Computational Biology Flatiron Institute Simons Foundation New YorkNY United States Department of Mathematics University of North Carolina Chapel HillNC United States Division of Applied Mechanics Office of Science and Engineering Laboratories Center for Devices and Radiological Health United States Food and Drug Administration Silver SpringMD United States Departments of Mathematics and Biomedical Engineering University of North Carolina Chapel HillNC United States Carolina Center for Interdisciplinary Applied Mathematics University of North Carolina Chapel HillNC United States Computational Medicine Program University of North Carolina Chapel HillNC United States McAllister Heart Institute University of North Carolina Chapel HillNC United States

This paper introduces a sharp-interface approach to simulating fluid-structure interaction (FSI) involving flexible bodies described by general nonlinear material models and across a broad range of mass density ratios. This new flexible-body immersed Lagrangian-Eulerian (ILE) scheme extends our prior work on integrating partitioned and immersed approaches to rigid-body FSI. Our numerical approach incorporates the geometrical and domain solution flexibility of the immersed boundary (IB) method with an accuracy comparable to body-fitted approaches that sharply resolve flows and stresses up to the fluid-structure interface. Unlike many IB methods, our ILE formulation uses distinct momentum equations for the fluid and solid subregions with a Dirichlet-Neumann coupling strategy that connects fluid and solid subproblems through simple interface conditions. As in earlier work, we use approximate Lagrange multiplier forces to treat the kinematic interface conditions along the fluid-structure interface. This penalty approach simplifies the linear solvers needed by our formulation by introducing two representations of the fluid-structure interface, one that moves with the fluid and another that moves with the structure, that are connected by stiff springs. This approach also enables the use of multi-rate time stepping, which allows us to use different time step sizes for the fluid and structure subproblems. Our fluid solver relies on an immersed interface method (IIM) for discrete surfaces to impose stress jump conditions along complex interfaces while enabling the use of fast structured-grid solvers for the incompressible Navier-Stokes equations. The dynamics of the volumetric structural mesh are determined using a standard finite element approach to large-deformation nonlinear elasticity via a nearly incompressible solid mechanics formulation. This formulation also readily accommodates compressible structures with a constant total volume, and it can handle fully compressibl

关键词： Fluid structure interaction

Ground state energy functional with Hartree-Fock efficiency and chemical accuracy

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arXiv 2020年

作者： Chen, Yixiao Zhang, Linfeng Wang, Han Weinan, E. Program in Applied and Computational Mathematics Princeton University PrincetonNJ United States Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Huayuan Road 6 Beijing100088 China Department of Mathematics Princeton University PrincetonNJ United States

We introduce the Deep Post–Hartree–Fock (DeePHF) method, a machine learning-based scheme for constructing accurate and transferable models for the ground-state energy of electronic structure problems. DeePHF predicts the energy difference between results of highly accurate models such as the coupled cluster method and low accuracy models such as the the Hartree-Fock (HF) method, using the ground-state electronic orbitals as the input. It preserves all the symmetries of the original high accuracy model. The added computational cost is less than that of the reference HF or DFT and scales linearly with respect to system size. We examine the performance of DeePHF on organic molecular systems using publicly available datasets and obtain the state-of-art performance, particularly on large datasets. Copyright © 2020, The Authors. All rights reserved.

关键词： Molecular physics

Utilizing probabilistic entanglement between sensors in quantum networks

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arXiv 2024年

作者： Van Milligen, Emily A. Gagatsos, Christos N. Kaur, Eneet Towsley, Don Guha, Saikat Department of Physics The University of Arizona 1630 East University Boulevard TucsonAZ85721 United States Department of Electrical and Computer Engineering The University of Arizona 1630 East University Boulevard TucsonAZ85721 United States Wyant College of Optical Sciences The University of Arizona 1630 East University Boulevard TucsonAZ85721 United States Program in Applied Mathematics The University of Arizona TucsonAZ85721 United States Cisco Quantum Lab Los Angeles United States College of Computer Science University of Massachusetts AmherstMA United States

One of the most promising applications of quantum networks is entanglement assisted sensing. The field of quantum metrology exploits quantum correlations to improve the precision bound for applications such as precision timekeeping, field sensing, and biological imaging. When measuring multiple spatially distributed parameters, current literature focuses on quantum entanglement in the discrete variable case—and quantum squeezing in the continuous variable case distributed amongst all of the sensors in a given network. However, it can be difficult to ensure all sensors pre-share entanglement of sufficiently high fidelity. This work probes the space between fully entangled and fully classical sensing networks by modeling a star network with probabilistic entanglement generation that is attempting to estimate the average of local parameters. The quantum Fisher information is used to determine which protocols best utilize entanglement as a resource for different network conditions. It is shown that without entanglement distillation there is a threshold fidelity below which classical sensing is preferable. For a network with a given number of sensors and links characterized by a certain initial fidelity and probability of success, this work outlines when and how to use entanglement, when to store it, and when it needs to be distilled. © 2024, CC BY.

关键词： Quantum entanglement

DeePKS: A comprehensive data-driven approach towards chemically accurate density functional theory

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arXiv 2020年

We propose a general machine learning-based framework for building an accurate and widely-applicable energy functional within the framework of generalized Kohn-Sham density functional theory. To this end, we develop a way of training self-consistent models that are capable of taking large datasets from different systems and different kinds of labels. We demonstrate that the functional that results from this training procedure gives chemically accurate predictions on energy, force, dipole, and electron density for a large class of molecules. It can be continuously improved when more and more data are available. Copyright © 2020, The Authors. All rights reserved.

关键词： Large dataset

Applying Graph Theory and Mathematical-Computational Modelling to Study a Neurophysiological Circuit

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Open Journal of Modelling and Simulation 2021年第2期9卷 159-171页

作者： Camila de Andrade Kalil Maria Clícia Stelling de Castro Dilson Silva Célia Martins Cortez Postgraduate Program in Computational Sciences Rio de Janeiro State University Rio de Janeiro Brazil Department of Informatics and Computer Science Rio de Janeiro State University Rio de Janeiro Brazil Department of Applied Mathematics Rio de Janeiro State University Rio de Janeiro Brazil

The aim of the present study is to contribute to the knowledge about the functioning of the neuronal circuits. We built a mathematical-computational model using graph theory for a complex neurophysiological circuit consisting of a reverberating neuronal circuit and a parallel neuronal circuit, which could be coupled. Implementing our model in C++ and applying neurophysiological values found in the literature, we studied the discharge pattern of the reverberant circuit and the parallel circuit separately for the same input signal pattern, examining the influence of the refractory period and the synaptic delay on the respective output signal patterns. Then, the same study was performed for the complete circuit, in which the two circuits were coupled, and the parallel circuit could then influence the functioning of the reverberant. The results showed that the refractory period played an important role in forming the pattern of the output spectrum of a reverberating circuit. The inhibitory action of the parallel circuit was able to regulate the reverberation frequency, suggesting that parallel circuits may be involved in the control of reverberation circuits related to motive activities underlying precision tasks and perhaps underlying neural work processes and immediate memories.

关键词： Mathematical-Computational Modelling Neurophysiological Circuit Reverberating Circuit Parallel Circuit

DeePKS-kit: A package for developing machine learning-based chemically accurate energy and density functional models

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arXiv 2020年

We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio computational chemistry program that provides simple and customized tools for developing quantum chemistry codes. It supports the DeePHF and DeePKS methods. In addition to explaining the details in the methodology and the software, we also provide an example of developing a chemically accurate model for water clusters. Copyright © 2020, The Authors. All rights reserved.

关键词： Electronic structure

Convergence of deep fictitious play for stochastic differential games

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arXiv 2020年

作者： Han, Jiequn Hu, Ruimeng Long, Jihao Department of Mathematics Princeton University PrincetonNJ08544-1000 United States Department of Mathematics Department of Statistics and Applied Probability University of California Santa BarbaraCA93106-3080 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544-1000 United States

Stochastic differential games have been used extensively to model agents' competitions in Finance, for instance, in P2P lending platforms from the Fintech industry, the banking system for systemic risk, and insurance markets. The recently proposed machine learning algorithm, deep fictitious play, provides a novel efficient tool for finding Markovian Nash equilibrium of large N-player asymmetric stochastic differential games [J. Han and R. Hu, Mathematical and Scientific Machine Learning Conference, pages 221-245, PMLR, 2020]. By incorporating the idea of fictitious play, the algorithm decouples the game into N sub-optimization problems, and identifies each player's optimal strategy with the deep backward stochastic differential equation (BSDE) method parallelly and repeatedly. In this paper, we prove the convergence of deep fictitious play (DFP) to the true Nash equilibrium. We can also show that the strategy based on DFP forms an ϵ-Nash equilibrium. We generalize the algorithm by proposing a new approach to decouple the games, and present numerical results of large population games showing the empirical convergence of the algorithm beyond the technical assumptions in the theorems. Copyright © 2020, The Authors. All rights reserved.

关键词： Game theory

Prediction and Prevention of Pandemics via Graphical Model Inference and Convex programming

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arXiv 2021年

作者： Krechetov, Mikhail Sikaroudi, Amir Mohammad Esmaieeli Efrat, Alon Polishchuk, Valentin Chertkov, Michael Skolkovo Institute of Science and Technology Moscow121205 Russia University of Arizona Department of Computer Science TucsonAZ85721 United States University of Arizona Program in Applied Mathematics TucsonAZ85721 United States Linköping Univeristy Communications and Transport Systems Norrkoping60174 Sweden University of Arizona Department of Mathematics TucsonAZ85721 United States

Hard-to-predict bursts of COVID-19 pandemic revealed significance of statistical modeling which would resolve spatio-temporal correlations over geographical areas, for example spread of the infection over a city with census tract granularity. In this manuscript, we provide algorithmic answers to the following two inter-related public health challenges of immense social impact which have not been adequately addressed (1) Inference Challenge: assuming that there are N census blocks (nodes) in the city, and given an initial infection at any set of nodes, e.g. any N of possible single node infections, any N(N-1)=2 of possible two node infections, etc, what is the probability for a subset of census blocks to become infected by the time the spread of the infection burst is stabilized? (2) Prevention Challenge: What is the minimal control action one can take to minimize the infected part of the stabilized state footprint? To answer the challenges, we build a Graphical Model of pandemic of the attractive Ising (pair-wise, binary) type, where each node represents a census tract and each edge factor represents the strength of the pairwise interaction between a pair of nodes, e.g. representing the inter-node travel, road closure and related, and each local bias/field represents the community level of immunization, acceptance of the social distance and mask wearing practice, etc. Resolving the Inference Challenge requires finding the Maximum-A-Posteriory (MAP), i.e. most probable, state of the Ising Model constrained to the set of initially infected nodes. (An infected node is in the +1 state and a node which remained safe is in the-1 state.) We show that almost all attractive Ising Models on dense graphs result in either of the two possibilities (modes) for the MAP state: either all nodes which were not infected initially became infected, or all the initially uninfected nodes remain uninfected (susceptible). This bi-modal solution of the Inference Challenge allows us to re-sta

关键词： Ising model