0000000000068641
AUTHOR
Martin Hanke
A generalized Newton iteration for computing the solution of the inverse Henderson problem
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…
Electrostatic backscattering by insulating obstacles
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.
A Note on the Nonlinear Landweber Iteration
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.
Inverse Problems Light: Numerical Differentiation
(2001). Inverse Problems Light: Numerical Differentiation. The American Mathematical Monthly: Vol. 108, No. 6, pp. 512-521.
Inferring rheology and geometry of subsurface structures by adjoint-based inversion of principal stress directions
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…
Quasi-Newton approach to nonnegative image restorations
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…
Erratum: An Inverse Backscatter Problem for Electric Impedance Tomography
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.
Adjoint-based sampling methods for electromagnetic scattering
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…
On the condition number of the antireflective transform
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 …
The factorization method for electrical impedance tomography data from a new planar device.
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.
On real-time algorithms for the location search of discontinuous conductivities with one measurement
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…
Iterative Regularization Techniques in Image Reconstruction
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.
Iterative integral equation methods for structural coarse-graining
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…
A note on the uniqueness result for the inverse Henderson problem
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 …
A sampling method for detecting buried objects using electromagnetic scattering
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…
Polarization tensors of planar domains as functions of the admittivity contrast
(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…
Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats
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…
Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models.
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…
COMPUTATION OF LOCAL VOLATILITIES FROM REGULARIZED DUPIRE EQUATIONS
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.
Correction: Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models.
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.
Identification of small inhomogeneities: Asymptotic factorization
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 …
Recent progress in electrical impedance tomography
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.
A direct impedance tomography algorithm for locating small inhomogeneities
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…
The Factorization Method for Electrical Impedance Tomography in the Half-Space
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…
Model reduction techniques for the computation of extended Markov parameterizations for generalized Langevin equations
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…
MUSIC-characterization of small scatterers for normal measurement data
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…
Fast nonstationary preconditioned iterative methods for ill-posed problems, with application to image deblurring
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…
Crack detection using electrostatic measurements
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.
Sampling methods for low-frequency electromagnetic imaging
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…
Justification of point electrode models in electrical impedance tomography
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…
Iterative Reconstruction of Memory Kernels.
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…