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We consider the numerical treatment of Hamiltonian systems that contain a potential which grows large when the system deviates from the equilibrium value of the potential. Such systems arise, e.g., in molecular dynamics simulations and the spatial discretization of Hamiltonian partial differential equations. Since the presence of highly oscillatory terms in the solutions forces any explicit integrator to use very small step size, the numerical integration of such systems provides a challenging task. It has been suggested before to replace the strong potential by a holonomic constraint that forces the solutions to stay at the equilibrium value of the potential. This approach has, e.g., been successfully applied to the bond stretching in molecular dynamics simulations. In other cases, such as the bond-angle bending, this methods fails due to the introduced rigidity. Here we give a careful analysis of the analytical problem by means of a smoothing operator. This will lead us to the notion of the smoothed dynamics of a highly oscillatory Hamiltonian system. Based on our analysis, we suggest a new constrained formulation that maintains the flexibility of the system while at the same time suppressing the high-frequency components in the solutions and thus allowing for larger time steps. The new constrained formulation is Hamiltonian and can be discretized by the well-known SHAKE method.
In single photon emission computed tomography (SPECT) one is interested in reconstructing the activity distribution f of some radiopharmaceutical. The data gathered suffer from attenuation due to the tissue density µ. Each imaged slice incorporates noisy sample values of the nonlinear attenuated Radon transform (formular at this place in the original abstract) Traditional theory for SPECT reconstruction treats µ as a known parameter. In practical applications, however, µ is not known, but either crudely estimated, determined in costly additional measurements or plainly neglected. We demonstrate that an approximation of both f and µ from SPECT data alone is feasible, leading to quantitatively more accurate SPECT images. The result is based on nonlinear Tikhonov regularization techniques for parameter estimation problems in differential equations combined with Gauss-Newton-CG minimization.
We consider a class of infinite-dimensional diffusions where the interaction between the components is both spatial and temporal. We start the system from a Gibbs measure with finiterange uniformly bounded interaction. Under suitable conditions on the drift, we prove that there exists t0 > 0 such that the distribution at time t = t0 is a Gibbs measure with absolutely summable interaction. The main tool is a cluster expansion of both the initial interaction and certain time-reversed Girsanov factors coming from the dynamics.
Semiclassical asymptotics for the scattering amplitude in the presence of focal points at infinity
(2006)
We consider scattering in $\R^n$, $n\ge 2$, described by the Schr\"odinger operator $P(h)=-h^2\Delta+V$, where $V$ is a short-range potential. With the aid of Maslov theory, we give a geometrical formula for the semiclassical asymptotics as $h\to 0$ of the scattering amplitude $f(\omega_-,\omega_+;\lambda,h)$ $\omega_+\neq\omega_-$) which remains valid in the presence of focal points at infinity (caustics). Crucial for this analysis are precise estimates on the asymptotics of the classical phase trajectories and the relationship between caustics in euclidean phase space and caustics at infinity.
The ill-posed problem of aerosol size distribution determination from a small number of backscatter and extinction measurements was solved successfully with a mollifier method which is advantageous since the ill-posed part is performed on exactly given quantities, the points r where n(r) is evaluated may be freely selected. A new twodimensional model for the troposphere is proposed.
We prove the existence of sectors of minimal growth for general closed extensions of elliptic cone operators under natural ellipticity conditions. This is achieved by the construction of a suitable parametrix and reduction to the boundary. Special attention is devoted to the clarification of the analytic structure of the resolvent.
The problem of analytic representation of integrable CR functions on hypersurfaces with singularities is treated. The nature o singularities does not matter while the set of singularities has surface measure zero. For simple singularities like cuspidal points, edges, corners, etc., also the behaviour of representing analytic functions near singular points is studied.
Relative elliptic theory
(2002)
This paper is a survey of relative elliptic theory (i.e. elliptic theory in the category of smooth embeddings), closely related to the Sobolev problem, first studied by Sternin in the 1960s. We consider both analytic aspects to the theory (the structure of the algebra of morphismus, ellipticity, Fredholm property) and topological aspects (index formulas and Riemann-Roch theorems). We also study the algebra of Green operators arising as a subalgebra of the algebra of morphisms.
Given an algebra of pseudo-differential operators on a manifold, an elliptic element is said to be a reduction of orders, if it induces isomorphisms of Sobolev spaces with a corresponding shift of smoothness. Reductions of orders on a manifold with boundary refer to boundary value problems. We consider smooth symbols and ellipticity without additional boundary conditions which is the relevant case on a manifold with boundary. Starting from a class of symbols that has been investigated before for integer orders in boundary value problems with the transmission property we study operators of arbitrary real orders that play a similar role for operators without the transmission property. Moreover, we show that order reducing symbols have the Volterra property and are parabolic of anisotropy 1; analogous relations are formulated for arbitrary anisotropies. We finally investigate parameter-dependent operators, apply a kernel cut-off construction with respect to the parameter and show that corresponding holomorphic operator-valued Mellin symbols reduce orders in weighted Sobolev spaces on a cone with boundary.
Reciprocal processes, whose concept can be traced back to E. Schrödinger, form a class of stochastic processes constructed as mixture of bridges, that satisfy a time Markov field property. We discuss here a new unifying approach to characterize several types of reciprocal processes via duality formulae on path spaces: The case of reciprocal processes with continuous paths associated to Brownian diffusions and the case of pure jump reciprocal processes associated to counting processes are treated. This presentation is based on joint works with M. Thieullen, R. Murr and C. Léonard.
It is shown that an elliptic scattering operator A on a compact manifold with boundary with operator valued coefficients in the morphisms of a bundle of Banach spaces of class (HT ) and Pisier’s property (α) has maximal regularity (up to a spectral shift), provided that the spectrum of the principal symbol of A on the scattering cotangent bundle avoids the right half-plane. This is accomplished by representing the resolvent in terms of pseudodifferential operators with R-bounded symbols, yielding by an iteration argument the R-boundedness of λ(A − λ)−1 in R(λ)≥ τ for some τ ∈ IR. To this end, elements of a symbolic and operator calculus of pseudodifferential operators with R-bounded symbols are introduced. The significance of this method for proving maximal regularity results for partial differential operators is underscored by considering also a more elementary situation of anisotropic elliptic operators on Rd with operator valued coefficients.