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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.
We study pseudo-differential operators on a cylinder R x B where B has conical singularities. Configurations of that kind are the local model of corner singularities with cross section B. Operators in our calculus are assumed to have symbols a which are meromorphic in the complex covariable with values in the algebra of all cone operators on B. We show an explicit formula for solutions of the homogeneous equation if a is independent of the axial variable t is an element of R. Each non-bijectivity point of the symbol in the complex plane corresponds to a finite-dimensional space of solutions. Moreover, we give a relative index formula
Ellipticity of operators on a manifold with edges can be treated in the framework of a calculus of 2 X 2-block matrix operators with trace and potential operators on the edges. The picture is similar to the pseudodifferential analysis of boundary-value problems. The extra conditions satisfy an analogue of the Shapiro-Lopatinskij condition, provided a topological obstruction for the elliptic edge-degenerate operator in the upper left corner vanishes; this is an analogue of a condition of Atiyah and Bott in boundary-value problems. In general, however, we need global projection data, similarly to global boundary conditions, known for Dirac operators or other geometric operators. The present paper develops a new calculus with global projection data for operators on manifolds with edges. In particular, we show the Fredholm property in a suitable scale of spaces and construct parametrices within the calculus
We show relative index formulas for boundary value problems in cylindrical domains and Sobolev spaces with different weights at too. The amplitude functions are meromorphic in the axial covariable and take values in the space of boundary value problems on the cross section of the cylinder. Copyright (c) 2005 John Wiley & Sons, Ltd
We study boundary-contact problems for elliptic equations (and systems) with interfaces that have conical singularities. Such problems represent continuous operators between weighted Sobolev spaces and subspaces with asymptotics. Ellipticity is formulated in terms of extra transmission conditions along the interfaces with a control of the conormal symbolic structure near conical singularities. We show regularity and asymptotics of solutions in weighted spaces, and we construct parametrices. The result will be illustrated by a number of explicit examples. (c) 2004 Elsevier Inc. All rights reserved