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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 short-range correlation in coupled cluster theory. Furthermore, we discuss possible consequences of our asymptotic analysis with respect to adaptive wavelet approximation.
The regularity of solutions to elliptic equations on a manifold with singularities, say, an edge, can be formulated in terms of asymptotics in the distance variable r > 0 to the singularity. In simplest form such asymptotics turn to a meromorphic behaviour under applying the Mellin transform on the half-axis. Poles, multiplicity, and Laurent coefficients form a system of asymptotic data which depend on the specific operator. Moreover, these data may depend on the variable y along the edge. We then have y-dependent families of meromorphic functions with variable poles, jumping multiplicities and a discontinuous dependence of Laurent coefficients on y. We study here basic phenomena connected with such variable branching asymptotics, formulated in terms of variable continuous asymptotics with a y-wise discrete behaviour.
Boundary value problems on a manifold with smooth boundary are closely related to the edge calculus where the boundary plays the role of an edge. The problem of expressing parametrices of Shapiro-Lopatinskij elliptic boundary value problems for differential operators gives rise to pseudo-differential operators with the transmission property at the boundary. However, there are interesting pseudo-differential operators without the transmission property, for instance, the Dirichlet-to-Neumann operator. In this case the symbols become edge-degenerate under a suitable quantisation, cf. Chang et al. (J Pseudo-Differ Oper Appl 5(2014):69-155, 2014). If the boundary itself has singularities, e.g., conical points or edges, then the symbols are corner-degenerate. In the present paper we study elements of the corresponding corner pseudo-differential calculus.
By edge algebra we understand a pseudo-differential calculus on a manifold with edge. The operators have a two-component principal symbolic hierarchy which determines operators up to lower order terms. Those belong to a filtration of the corresponding operator spaces. We give a new characterisation of this structure, based on an alternative representation of edge amplitude functions only containing holomorphic edge-degenerate Mellin symbols.
We study mixed boundary value problems, here mainly of Zaremba type for the Laplacian within an edge algebra of boundary value problems. The edge here is the interface of the jump from the Dirichlet to the Neumann condition. In contrast to earlier descriptions of mixed problems within such an edge calculus, cf. (Harutjunjan and Schulze, Elliptic mixed, transmission and singular crack problems, 2008), we focus on new Mellin edge quantisations of the Dirichlet-to-Neumann operator on the Neumann side of the boundary and employ a pseudo-differential calculus of corresponding boundary value problems without the transmission property at the interface. This allows us to construct parametrices for the original mixed problem in a new and transparent way.
We study a new approach to determine the asymptotic behaviour of quantum many-particle systems near coalescence points of particles which interact via singular Coulomb potentials. This problem is of fundamental interest in electronic structure theory in order to establish accurate and efficient models for numerical simulations. Within our approach, coalescence points of particles are treated as embedded geometric singularities in the configuration space of electrons. Based on a general singular pseudo-differential calculus, we provide a recursive scheme for the calculation of the parametrix and corresponding Green operator of a nonrelativistic Hamiltonian. In our singular calculus, the Green operator encodes all the asymptotic information of the eigenfunctions. Explicit calculations and an asymptotic representation for the Green operator of the hydrogen atom and isoelectronic ions are presented.
The ellipticity of boundary value problems on a smooth manifold with boundary relies on a two-component principal symbolic structure (sigma(psi), sigma(partial derivative)), 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 sigma(boolean AND), 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 Kapanadze et al., Internal Equations and Operator Theory, 61, 241-279, 2008 on 'closed' manifolds with edge. Here, we concentrate on the phenomena in combination with boundary conditions and edge problem.
