0000000000068641

AUTHOR

Martin Hanke

showing 31 related works from this author

A generalized Newton iteration for computing the solution of the inverse Henderson problem

2020

We develop a generalized Newton scheme IHNC for the construction of effective pair potentials for systems of interacting point-like particles.The construction is made in such a way that the distribution of the particles matches a given radial distribution function. The IHNC iteration uses the hypernetted-chain integral equation for an approximate evaluation of the inverse of the Jacobian of the forward operator. In contrast to the full Newton method realized in the Inverse Monte Carlo (IMC) scheme, the IHNC algorithm requires only a single molecular dynamics computation of the radial distribution function per iteration step, and no further expensive cross-correlations. Numerical experiments…

Applied MathematicsGeneral EngineeringInverseNumerical Analysis (math.NA)010103 numerical & computational mathematicsRadial distribution function01 natural sciencesComputer Science Applications010101 applied mathematicssymbols.namesakeScheme (mathematics)FOS: MathematicssymbolsApplied mathematicsMathematics - Numerical AnalysisGranularity0101 mathematicsNewton's method65Z05 82B21MathematicsInverse Problems in Science and Engineering
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Electrostatic backscattering by insulating obstacles

2012

AbstractWe introduce and analyze backscattering data for a three-dimensional obstacle problem in electrostatics. In particular, we investigate the asymptotic behavior of these data as (i) the measurement point goes to infinity and (ii) the obstacles shrink to individual points. We also provide numerical simulations of these data.

Measurement pointApplied Mathematicsmedia_common.quotation_subjectMathematical analysisInfinityElectrostaticsObstacle problemComputational MathematicsElectrostaticsObstacle problemCalculusBackscattering datamedia_commonMathematicsJournal of Computational and Applied Mathematics
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A Note on the Nonlinear Landweber Iteration

2014

We reconsider the Landweber iteration for nonlinear ill-posed problems. It is known that this method becomes a regularization method in the case when the iteration is terminated as soon as the residual drops below a certain multiple of the noise level in the data. So far, all known estimates of this factor are greater than two. Here we derive a smaller factor that may be arbitrarily close to one depending on the type of nonlinearity of the underlying operator equation.

Nonlinear systemControl and OptimizationPower iterationSignal ProcessingMathematical analysisNoise levelResidualRegularization (mathematics)AnalysisLandweber iterationMultipleComputer Science ApplicationsMathematicsNumerical Functional Analysis and Optimization
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Inverse Problems Light: Numerical Differentiation

2001

(2001). Inverse Problems Light: Numerical Differentiation. The American Mathematical Monthly: Vol. 108, No. 6, pp. 512-521.

General Mathematics010102 general mathematics0103 physical sciencesNumerical differentiationApplied mathematics010307 mathematical physics0101 mathematicsInverse problem01 natural sciencesMathematicsThe American Mathematical Monthly
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Inferring rheology and geometry of subsurface structures by adjoint-based inversion of principal stress directions

2020

SUMMARY Imaging subsurface structures, such as salt domes, magma reservoirs or subducting plates, is a major challenge in geophysics. Seismic imaging methods are, so far, the most precise methods to open a window into the Earth. However, the methods may not yield the exact depth or size of the imaged feature and may become distorted by phenomena such as seismic anisotropy, fluid flow, or compositional variations. A useful complementary method is therefore to simulate the mechanical behaviour of rocks on large timescales, and compare model predictions with observations. Recent studies have used the (non-linear) Stokes equations and geometries from seismic studies in combination with an adjoi…

Seismic anisotropy010504 meteorology & atmospheric sciencesDiscretizationGeophysical imagingObservableGeometry010502 geochemistry & geophysics01 natural sciencesPhysics::GeophysicsNonlinear systemGeophysicsRheologyGeochemistry and Petrology13. Climate actionFluid dynamicsGeology0105 earth and related environmental sciencesSalt domeGeophysical Journal International
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Quasi-Newton approach to nonnegative image restorations

2000

Abstract Image restoration, or deblurring, is the process of attempting to correct for degradation in a recorded image. Typically the blurring system is assumed to be linear and spatially invariant, and fast Fourier transform (FFT) based schemes result in efficient computational image restoration methods. However, real images have properties that cannot always be handled by linear methods. In particular, an image consists of positive light intensities, and thus a nonnegativity constraint should be enforced. This constraint and other ways of incorporating a priori information have been suggested in various applications, and can lead to substantial improvements in the reconstructions. Neverth…

DeblurringMathematical optimizationNumerical AnalysisAlgebra and Number TheoryPrinciple of maximum entropyFast Fourier transformCirculant matrixBlock Toeplitz matrixConjugate gradient methodReal imageQuasi-Newton methodImage restorationConjugate gradient methodRegularizationA priori and a posterioriQuasi-Newton methodDiscrete Mathematics and CombinatoricsGeometry and TopologyImage restorationMathematicsLinear Algebra and its Applications
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Erratum: An Inverse Backscatter Problem for Electric Impedance Tomography

2011

We fix an incorrect statement from our paper [M. Hanke, N. Hyvonen, and S. Reusswig, SIAM J. Math. Anal., 41 (2009), pp. 1948–1966] claiming that two different perfectly conducting inclusions necessarily have different backscatter in impedance tomography. We also present a counterexample to show that this kind of nonuniqueness does indeed occur.

Electric impedance tomographyBackscatterApplied Mathematicsta111Mathematical analysisInverseUniqueness theoremBackscatterComputational MathematicsUniqueness theorem for Poisson's equationElectric impedance tomographyTomographyElectrical impedanceAnalysisCounterexampleMathematicsSIAM Journal on Mathematical Analysis
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Adjoint-based sampling methods for electromagnetic scattering

2010

In this paper we investigate the efficient realization of sampling methods based on solutions of certain adjoint problems. This adjoint approach does not require the explicit knowledge of the Green's function for the background medium, and allows us to sample for all points and all dipole directions simultaneously; thus, several limitations of standard sampling methods are relieved. A detailed derivation of the adjoint approach is presented for two electromagnetic model problems, but the framework can be applied to a much wider class of problems. We also discuss a relation of the adjoint sampling method to standard backprojection algorithms, and present numerical tests that illustrate the e…

Mathematical optimizationRelation (database)ScatteringApplied MathematicsSample (statistics)Function (mathematics)Inverse problemComputer Science ApplicationsTheoretical Computer ScienceAdjoint equationSignal ProcessingApplied mathematicsExplicit knowledgeRealization (systems)Mathematical PhysicsMathematicsInverse Problems
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On the condition number of the antireflective transform

2010

Abstract Deconvolution problems with a finite observation window require appropriate models of the unknown signal in order to guarantee uniqueness of the solution. For this purpose it has recently been suggested to impose some kind of antireflectivity of the signal. With this constraint, the deconvolution problem can be solved with an appropriate modification of the fast sine transform, provided that the convolution kernel is symmetric. The corresponding transformation is called the antireflective transform. In this work we determine the condition number of the antireflective transform to first order, and use this to show that the so-called reblurring variant of Tikhonov regularization for …

Numerical AnalysisAlgebra and Number TheoryBoundary conditionsTikhonov regularizationMathematical analysisDeconvolutionUpper and lower boundsRegularization (mathematics)ConvolutionTikhonov regularizationTransformation (function)Discrete Mathematics and CombinatoricsApplied mathematicsFast sine transformGeometry and TopologyUniquenessDeconvolutionCondition numberAntireflective transformMathematicsLinear Algebra and its Applications
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The factorization method for electrical impedance tomography data from a new planar device.

2006

We present numerical results for two reconstruction methods for a new planar electrical impedance tomography device. This prototype allows noninvasive medical imaging techniques if only one side of a patient is accessible for electric measurements. The two reconstruction methods have different properties: one is a linearization-type method that allows quantitative reconstructions; the other one, that is, the factorization method, is a qualitative one, and is designed to detect anomalies within the body.

lcsh:Medical physics. Medical radiology. Nuclear medicinelcsh:Medical technologyArticle SubjectComputer sciencebusiness.industrylcsh:R895-920Physics::Medical Physicscomputer.software_genreReconstruction methodPlanarlcsh:R855-855.5Medical imagingRadiology Nuclear Medicine and imagingComputer visionFactorization methodArtificial intelligenceData miningbusinessElectrical impedance tomographycomputerResearch ArticleInternational journal of biomedical imaging
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On real-time algorithms for the location search of discontinuous conductivities with one measurement

2008

We discuss, and compare, two simple methods that provide coordinates of a point in the vicinity of one inclusion within some object with homogeneous electrical properties. In the context of nondestructive testing such an inclusion may correspond to a material defect, whereas in medicine this may correspond to a lesion in the brain, to name only two possible applications. Both methods use only one pair of voltage/current measurements on the entire boundary of the object to determine a single pair of coordinates that is considered to be close to the center of the inclusion. The first method has been proposed previously by Kwon, Seo and Yoon; the second method, called here the effective dipole…

Current (mathematics)business.industryApplied MathematicsBoundary (topology)Context (language use)Inverse problemComputer Science ApplicationsTheoretical Computer ScienceDipoleSimple (abstract algebra)Nondestructive testingSignal ProcessingPoint (geometry)businessAlgorithmMathematical PhysicsMathematicsInverse Problems
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Iterative Regularization Techniques in Image Reconstruction

2000

In this survey we review recent developments concerning the efficient iterative regularization of image reconstruction problems in atmospheric imaging. We present a number of preconditioners for the minimization of the corresponding Tikhonov functional, and discuss the alternative of terminating the iteration early, rather than adding a stabilizing term in the Tikhonov functional. The methods are examplified for a (synthetic) model problem.

Point spread functionTikhonov regularizationMathematical optimizationConjugate gradient methodMinificationIterative reconstructionRegularization (mathematics)AlgorithmSignal subspaceMathematics
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Iterative integral equation methods for structural coarse-graining

2021

In this paper, new Newton and Gauss-Newton methods for iterative coarse-graining based on integral equation theory are evaluated and extended. In these methods, the potential update is calculated from the current and target radial distribution function, similar to iterative Boltzmann inversion, but gives a potential update of quality comparable with inverse Monte Carlo. This works well for the coarse-graining of molecules to single beads, which we demonstrate for water. We also extend the methods to systems that include coarse-grained bonded interactions and examine their convergence behavior. Finally, using the Gauss-Newton method with constraints, we derive a model for single bead methano…

Quantitative Biology::BiomoleculesMonte Carlo methodGeneral Physics and AstronomyInverseRadial distribution functionIntegral equationInversion (discrete mathematics)symbols.namesakeBoltzmann constantConvergence (routing)symbolsApplied mathematicsGranularityPhysical and Theoretical ChemistryMathematicsThe Journal of Chemical Physics
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A note on the uniqueness result for the inverse Henderson problem

2019

The inverse Henderson problem of statistical mechanics is the theoretical foundation for many bottom-up coarse-graining techniques for the numerical simulation of complex soft matter physics. This inverse problem concerns classical particles in continuous space which interact according to a pair potential depending on the distance of the particles. Roughly stated, it asks for the interaction potential given the equilibrium pair correlation function of the system. In 1974, Henderson proved that this potential is uniquely determined in a canonical ensemble and he claimed the same result for the thermodynamical limit of the physical system. Here, we provide a rigorous proof of a slightly more …

Canonical ensemble82B21010102 general mathematicsPhysical systemFOS: Physical sciencesStatistical and Nonlinear PhysicsStatistical mechanicsMathematical Physics (math-ph)Inverse problem01 natural sciencesVariational principle0103 physical sciencesApplied mathematics010307 mathematical physicsLimit (mathematics)Uniqueness0101 mathematicsPair potentialMathematical PhysicsMathematics
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A sampling method for detecting buried objects using electromagnetic scattering

2005

We consider a simple (but fully three-dimensional) mathematical model for the electromagnetic exploration of buried, perfect electrically conducting objects within the soil underground. Moving an electric device parallel to the ground at constant height in order to generate a magnetic field, we measure the induced magnetic field within the device, and factor the underlying mathematics into a product of three operations which correspond to the primary excitation, some kind of reflection on the surface of the buried object(s) and the corresponding secondary excitation, respectively. Using this factorization we are able to give a justification of the so-called sampling method from inverse scat…

Scatteringbusiness.industryApplied MathematicsAcoustics510 MathematikInverse problemComputer Science ApplicationsTheoretical Computer ScienceMagnetic field510 MathematicsOpticsFactorizationSignal ProcessingInverse scattering problemReflection (physics)Scattering theorybusinessMathematical PhysicsExcitationMathematicsInverse Problems
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Polarization tensors of planar domains as functions of the admittivity contrast

2014

(Electric) polarization tensors describe part of the leading order term of asymptotic voltage perturbations caused by low volume fraction inhomogeneities of the electrical properties of a medium. They depend on the geometry of the support of the inhomogeneities and on their admittivity contrast. Corresponding asymptotic formulas are of particular interest in the design of reconstruction algorithms for determining the locations and the material properties of inhomogeneities inside a body from measurements of current flows and associated voltage potentials on the body's surface. In this work we consider the two-dimensional case only and provide an analytic representation of the polarization t…

Leading-order termApplied Mathematics010102 general mathematicsMathematical analysis010103 numerical & computational mathematicsEllipsePolarization (waves)01 natural sciencesMathematics - Analysis of PDEsPlanarSimply connected spaceFOS: Mathematics35R30 65N21Tensor0101 mathematicsMaterial propertiesAnalysisAnalysis of PDEs (math.AP)MathematicsVoltageApplicable Analysis
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Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats

2017

Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferable to simulate many small systems as opposed to a few large systems, and that a choice of a simple isokinetic thermostat is typically sufficient while thermostats such as Lowe-Andersen allow for simulations at elevated viscosity. We discuss suitable choices for time steps and finite-size effects which arise in the limit of very small simulation bo…

Computer scienceGeneral Physics and AstronomySolverCondensed Matter - Soft Condensed Matter01 natural sciencesThermostatBottleneck010305 fluids & plasmaslaw.invention010101 applied mathematicsMolecular dynamicsHardware and ArchitectureDiscontinuous Galerkin methodlaw0103 physical sciencesSoft matterStatistical physics0101 mathematicsShear flowHidden Markov model
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Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models.

2018

We propose a generalized Langevin dynamics (GLD) technique to construct non-Markovian particle-based coarse-grained models from fine-grained reference simulations and to efficiently integrate them. The proposed GLD model has the form of a discretized generalized Langevin equation with distance-dependent two-particle contributions to the self- and pair-memory kernels. The memory kernels are iteratively reconstructed from the dynamical correlation functions of an underlying fine-grained system. We develop a simulation algorithm for this class of non-Markovian models that scales linearly with the number of coarse-grained particles. Our GLD method is suitable for coarse-grained studies of syste…

PhysicsSpeedup010304 chemical physicsDiscretizationFOS: Physical sciencesMarkov processGeneral ChemistryCondensed Matter - Soft Condensed MatterComputational Physics (physics.comp-ph)Condensed Matter Physics01 natural sciencesNumerical integrationsymbols.namesake0103 physical sciencessymbolsSoft Condensed Matter (cond-mat.soft)ParticleSoft matterStatistical physics010306 general physicsLangevin dynamicsPhysics - Computational PhysicsOrder of magnitudeSoft matter
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COMPUTATION OF LOCAL VOLATILITIES FROM REGULARIZED DUPIRE EQUATIONS

2005

We propose a new method to calibrate the local volatility function of an asset from observed option prices of the underlying. Our method is initialized with a preprocessing step in which the given data are smoothened using cubic splines before they are differentiated numerically. In a second step the Dupire equation is rewritten as a linear equation for a rational expression of the local volatility. This equation is solved with Tikhonov regularization, using some discrete gradient approximation as penalty term. We show that this procedure yields local volatilities which appear to be qualitatively correct.

Mathematical optimizationMathematicsofComputing_NUMERICALANALYSISBlack–Scholes modelFunction (mathematics)Inverse problemBlack–Scholes model Dupire equation local volatility inverse problem regularization numerical differentiationRegularization (mathematics)Tikhonov regularizationLocal volatilityComputingMethodologies_SYMBOLICANDALGEBRAICMANIPULATIONNumerical differentiationApplied mathematicsGeneral Economics Econometrics and FinanceFinanceLinear equationMathematicsInternational Journal of Theoretical and Applied Finance
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Correction: Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models.

2018

Correction for ‘Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models’ by Gerhard Jung et al., Soft Matter, 2018, DOI: 10.1039/c8sm01817k.

Physicssymbols.namesakesymbolsMarkov processParticleGeneral ChemistrySoft matterStatistical physicsCondensed Matter PhysicsLangevin dynamicsNumerical integrationSoft matter
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Identification of small inhomogeneities: Asymptotic factorization

2007

We consider the boundary value problem of calculating the electrostatic potential for a homogeneous conductor containing finitely many small insulating inclusions. We give a new proof of the asymptotic expansion of the electrostatic potential in terms of the background potential, the location of the inhomogeneities and their geometry, as the size of the inhomogeneities tends to zero. Such asymptotic expansions have already been used to design direct (i.e. noniterative) reconstruction algorithms for the determination of the location of the small inclusions from electrostatic measurements on the boundary, e.g. MUSIC-type methods. Our derivation of the asymptotic formulas is based on integral …

Computational MathematicsAlgebra and Number TheoryPartial differential equationFactorizationApplied MathematicsNumerical analysisMathematical analysisBoundary (topology)Boundary value problemInverse problemAsymptotic expansionIntegral equationMathematicsMathematics of Computation
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Recent progress in electrical impedance tomography

2003

We consider the inverse problem of finding cavities within some body from electrostatic measurements on the boundary. By a cavity we understand any object with a different electrical conductivity from the background material of the body. We survey two algorithms for solving this inverse problem, namely the factorization method and a MUSIC-type algorithm. In particular, we present a number of numerical results to highlight the potential and the limitations of these two methods.

Applied MathematicsMathematical analysisBoundary (topology)Inverse problemObject (computer science)Computer Science ApplicationsTheoretical Computer ScienceElectrical resistivity and conductivitySignal ProcessingCalculusFactorization methodElectrical impedance tomographyMathematical PhysicsMathematicsInverse Problems
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A direct impedance tomography algorithm for locating small inhomogeneities

2003

Impedance tomography seeks to recover the electrical conductivity distribution inside a body from measurements of current flows and voltages on its surface. In its most general form impedance tomography is quite ill-posed, but when additional a-priori information is admitted the situation changes dramatically. In this paper we consider the case where the goal is to find a number of small objects (inhomogeneities) inside an otherwise known conductor. Taking advantage of the smallness of the inhomogeneities, we can use asymptotic analysis to design a direct (i.e., non-iterative) reconstruction algorithm for the determination of their locations. The viability of this direct approach is documen…

Computational MathematicsAsymptotic analysisPartial differential equationApplied MathematicsAcousticsNumerical analysisDirect methodGeometryReconstruction algorithmTomographyElectrical impedanceMathematicsConductorNumerische Mathematik
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The Factorization Method for Electrical Impedance Tomography in the Half-Space

2008

We consider the inverse problem of electrical impedance tomography in a conducting half-space, given electrostatic measurements on its boundary, i.e., a hyperplane. We first provide a rigorous weak analysis of the corresponding forward problem and then develop a numerical algorithm to solve an associated inverse problem. This inverse problem consists of the reconstruction of certain inclusions within the half-space which have a different conductivity than the background. To solve the inverse problem we employ the so-called factorization method of Kirsch, which so far has only been considered for the impedance tomography problem in bounded domains. Our analysis of the forward problem makes u…

Harmonic functionPlane (geometry)Applied MathematicsBounded functionInverse scattering problemMathematical analysisFunction (mathematics)Half-spaceInverse problemElectrical impedance tomographyMathematicsSIAM Journal on Applied Mathematics
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Model reduction techniques for the computation of extended Markov parameterizations for generalized Langevin equations

2021

Abstract The generalized Langevin equation is a model for the motion of coarse-grained particles where dissipative forces are represented by a memory term. The numerical realization of such a model requires the implementation of a stochastic delay-differential equation and the estimation of a corresponding memory kernel. Here we develop a new approach for computing a data-driven Markov model for the motion of the particles, given equidistant samples of their velocity autocorrelation function. Our method bypasses the determination of the underlying memory kernel by representing it via up to about twenty auxiliary variables. The algorithm is based on a sophisticated variant of the Prony metho…

Markov chainComputer scienceAutocorrelationFOS: Physical sciences02 engineering and technologyCondensed Matter - Soft Condensed Matter021001 nanoscience & nanotechnologyCondensed Matter PhysicsMarkov model01 natural sciencesExponential functionKernel (statistics)0103 physical sciencesProny's methodApplied mathematicsSoft Condensed Matter (cond-mat.soft)General Materials Science010306 general physics0210 nano-technologyRealization (systems)Interpolation
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MUSIC-characterization of small scatterers for normal measurement data

2009

We investigate the reconstruction of the positions of a collection of small metallic objects buried beneath the ground from measurements of the vertical component of scattered fields corresponding to vertically polarized dipole excitations on a horizontal two-dimensional measurement device above the surface of the ground. A MUSIC reconstruction method for this problem has recently been proposed by Iakovleva et al (2007 IEEE Trans. Antennas Propag. 55 2598). In this paper, we give a rigorous theoretical justification of this method. To that end we prove a characterization of the positions of the scatterers in terms of the measurement data, applying an asymptotic analysis of the scattered fie…

Surface (mathematics)PhysicsAsymptotic analysisbusiness.industryApplied MathematicsInverse problemReconstruction methodComputer Science ApplicationsTheoretical Computer ScienceComputational physicsCharacterization (materials science)DipoleOpticsPosition (vector)Signal ProcessingbusinessMathematical PhysicsExcitationInverse Problems
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Fast nonstationary preconditioned iterative methods for ill-posed problems, with application to image deblurring

2013

We introduce a new iterative scheme for solving linear ill-posed problems, similar to nonstationary iterated Tikhonov regularization, but with an approximation of the underlying operator to be used for the Tikhonov equations. For image deblurring problems, such an approximation can be a discrete deconvolution that operates entirely in the Fourier domain. We provide a theoretical analysis of the new scheme, using regularization parameters that are chosen by a certain adaptive strategy. The numerical performance of this method turns out to be superior to state-of-the-art iterative methods, including the conjugate gradient iteration for the normal equation, with and without additional precondi…

Well-posed problemDeblurringMathematical optimizationIterative methodApplied MathematicsRegularization (mathematics)Computer Science ApplicationsTheoretical Computer ScienceTikhonov regularizationConjugate gradient methodSignal ProcessingApplied mathematicsDeconvolutionMathematical PhysicsLinear least squaresMathematics
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Crack detection using electrostatic measurements

2001

In this paper we extend recent work on the detection of inclusions using electrostatic measurements to the problem of crack detection in a two-dimensional object. As in the inclusion case our method is based on a factorization of the difference between two Neumann-Dirichlet operators. The factorization possible in the case of cracks is much simpler than that for inclusions and the analysis is greatly simplified. However, the directional information carried by the crack makes the practical implementation of our algorithm more computationally demanding.

Numerical AnalysisWork (thermodynamics)business.industryFissureApplied MathematicsInverse problemThermal conductionComputational Mathematicsmedicine.anatomical_structureFactorizationModeling and SimulationNondestructive testingmedicineInitial value problemFactorization methodbusinessAlgorithmAnalysisMathematicsESAIM: Mathematical Modelling and Numerical Analysis
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Sampling methods for low-frequency electromagnetic imaging

2007

For the detection of hidden objects by low-frequency electromagnetic imaging the linear sampling method works remarkably well despite the fact that the rigorous mathematical justification is still incomplete. In this work, we give an explanation for this good performance by showing that in the low-frequency limit the measurement operator fulfils the assumptions for the fully justified variant of the linear sampling method, the so-called factorization method. We also show how the method has to be modified in the physically relevant case of electromagnetic imaging with divergence-free currents. We present numerical results to illustrate our findings, and to show that similar performance can b…

Applied MathematicsMathematical analysis510 MathematikLow frequencyComputer Science ApplicationsTheoretical Computer ScienceOperator (computer programming)510 MathematicsSignal ProcessingFactorization methodLimit (mathematics)AlgorithmMathematical PhysicsMathematics
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Justification of point electrode models in electrical impedance tomography

2011

The most accurate model for real-life electrical impedance tomography is the complete electrode model, which takes into account electrode shapes and (usually unknown) contact impedances at electrode-object interfaces. When the electrodes are small, however, it is tempting to formally replace them by point sources. This simplifies the model considerably and completely eliminates the effect of contact impedance. In this work we rigorously justify such a point electrode model for the important case of having difference measurements ("relative data") as data for the reconstruction problem. We do this by deriving the asymptotic limit of the complete model for vanishing electrode size. This is s…

ta113Work (thermodynamics)Mathematical optimizationta112Applied MathematicsMathematical analysista111Zero (linguistics)Interpretation (model theory)Physics::Plasma PhysicsModeling and SimulationElectrodePoint (geometry)Limit (mathematics)Electrical impedanceElectrical impedance tomographyta512MathematicsMATHEMATICAL MODELS AND METHODS IN APPLIED SCIENCES
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Iterative Reconstruction of Memory Kernels.

2017

In recent years, it has become increasingly popular to construct coarse-grained models with non-Markovian dynamics to account for an incomplete separation of time scales. One challenge of a systematic coarse-graining procedure is the extraction of the dynamical properties, namely, the memory kernel, from equilibrium all-atom simulations. In this article, we propose an iterative method for memory reconstruction from dynamical correlation functions. Compared to previously proposed noniterative techniques, it ensures by construction that the target correlation functions of the original fine-grained systems are reproduced accurately by the coarse-grained system, regardless of time step and disc…

Mathematical optimization010304 chemical physicsDiscretizationGeneralizationComputer scienceIterative methodFOS: Physical sciences02 engineering and technologyIterative reconstructionConstruct (python library)Condensed Matter - Soft Condensed Matter021001 nanoscience & nanotechnology01 natural sciencesComputer Science ApplicationsKernel (image processing)Integrator0103 physical sciencesVerlet integrationSoft Condensed Matter (cond-mat.soft)Physical and Theoretical Chemistry0210 nano-technologyAlgorithmJournal of chemical theory and computation
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