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- elliptic operators (6)
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- boundary value problems (5)
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- pseudodifferential operators (5)
- Boundary value problems (4)
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The primary motivation for systematic bases in first principles electronic structure simulations is to derive physical and chemical properties of molecules and solids with predetermined accuracy. This requires a detailed understanding of the asymptotic behaviour of many-particle Coulomb systems near coalescence points of particles. Singular analysis provides a convenient framework to study the asymptotic behaviour of wavefunctions near these singularities. In the present work, we want to introduce the mathematical framework of singular analysis and discuss a novel asymptotic parametrix construction for Hamiltonians of many-particle Coulomb systems. This corresponds to the construction of an approximate inverse of a Hamiltonian operator with remainder given by a so-called Green operator. The Green operator encodes essential asymptotic information and we present as our main result an explicit asymptotic formula for this operator. First applications to many-particle models in quantum chemistry are presented in order to demonstrate the feasibility of our approach. The focus is on the asymptotic behaviour of ladder diagrams, which provide the dominant contribution to shortrange correlation in coupled cluster theory. Furthermore, we discuss possible consequences of our asymptotic analysis with respect to adaptive wavelet approximation.

On a method for solution of the ordinary differential equations connected with Huygens' equations
(2010)

We construct elliptic elements in the algebra of (classical pseudo-differential) operators on a manifold M with conical singularities. The ellipticity of any such operator A refers to a pair of principal symbols (σ0, σ1) where σ0 is the standard (degenerate) homogeneous principal symbol, and σ1 is the so-called conormal symbol, depending on the complex Mellin covariable z. The conormal symbol, responsible for the conical singularity, is operator-valued and acts in Sobolev spaces on the base X of the cone. The σ1-ellipticity is a bijectivity condition for all z of real part (n + 1)/2 − γ, n = dimX, for some weight γ. In general, we have to rule out a discrete set of exceptional weights that depends on A. We show that for every operator A which is elliptic with respect to σ0, and for any real weight γ there is a smoothing Mellin operator F in the cone algebra such that A + F is elliptic including σ1. Moreover, we apply the results to ellipticity and index of (operator-valued) edge symbols from the calculus on manifolds with edges.

We give a survey on the calculus of (pseudo-differential) boundary value problems with the transmision property at the boundary, and ellipticity in the Shapiro-Lopatinskij sense. Apart from the original results of the work of Boutet de Monvel we present an approach based on the ideas of the edge calculus. In a final section we introduce symbols with the anti-transmission property.

We give a brief survey on some new developments on elliptic operators on manifolds with polyhedral singularities. The material essentially corresponds to a talk given by the author during the Conference “Elliptic and Hyperbolic Equations on Singular Spaces”, October 27 - 31, 2008, at the MSRI, University of Berkeley.

The ellipticity of boundary value problems on a smooth manifold with boundary relies on a two-component principal symbolic structure (σψ; σ∂), consisting of interior and boundary symbols. In the case of a smooth edge on manifolds with boundary we have a third symbolic component, namely the edge symbol σ∧, referring to extra conditions on the edge, analogously as boundary conditions. Apart from such conditions in integral form' there may exist singular trace conditions, investigated in [6] on closed' manifolds with edge. Here we concentrate on the phenomena in combination with boundary conditions and edge problem.

We establish elements of a new approch to ellipticity and parametrices within operator algebras on a manifold with higher singularities, only based on some general axiomatic requirements on parameter-dependent operators in suitable scales of spaces. The idea is to model an iterative process with new generations of parameter-dependent operator theories, together with new scales of spaces that satisfy analogous requirements as the original ones, now on a corresponding higher level. The “full” calculus is voluminous; so we content ourselves here with some typical aspects such as symbols in terms of order reducing families, classes of relevant examples, and operators near the conical exit to infinity.

We study the asymptotic regularity of solutions of Hartree-Fock equations for Coulomb systems. In order to deal with singular Coulomb potentials, Fock operators are discussed within the calculus of pseudo-differential operators on conical manifolds. First, the non-self-consistent-field case is considered which means that the functions that enter into the nonlinear terms are not the eigenfunctions of the Fock operator itself. We introduce asymptotic regularity conditions on the functions that build up the Fock operator which guarantee ellipticity for the local part of the Fock operator on the open stretched cone R+ × S². This proves existence of a parametrix with a corresponding smoothing remainder from which it follows, via a bootstrap argument, that the eigenfunctions of the Fock operator again satisfy asymptotic regularity conditions. Using a fixed-point approach based on Cances and Le Bris analysis of the level-shifting algorithm, we show via another bootstrap argument, that the corresponding self-consistent-field solutions of the Hartree-Fock equation have the same type of asymptotic regularity.