TY - INPR A1 - Flad, Heinz-Jürgen A1 - Schneider, Reinhold A1 - Schulze, Bert-Wolfgang T1 - Asymptotic regularity of solutions of Hartree-Fock equations with coulomb potential N2 - 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. T3 - Preprint - (2007) 05 Y1 - 2007 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus-30268 ER - TY - JOUR A1 - Flad, Heinz-Jürgen A1 - Flad-Harutyunyan, Gohar A1 - Schulze, Bert-Wolfgang T1 - Ellipticity of the quantum mechanical Hamiltonians BT - corner singularity of the helium atom JF - Journal of pseudo-differential operators and applications N2 - In paper (Flad and Harutyunyan in Discrete Contin Dyn Syst 420-429, 2011) is shown that the Hamiltonian of the helium atom in the Born-Oppenheimer approximation, in the case if two particles coincide, is an edge-degenerate operator, which is elliptic in the corresponding edge calculus. The aim of this paper is an analogous investigation in the case if all three particles coincide. More precisely, we show that the Hamiltonian in the mentioned case is a corner-degenerate operator, which is elliptic as an operator in the corner analysis. Y1 - 2018 U6 - https://doi.org/10.1007/s11868-017-0201-4 SN - 1662-9981 SN - 1662-999X VL - 9 IS - 3 SP - 451 EP - 467 PB - Springer CY - Basel ER - TY - JOUR A1 - Flad, Heinz-Jürgen A1 - Flad-Harutyunyan, Gohar A1 - Schulze, Bert-Wolfgang T1 - Explicit Green operators for quantum mechanical Hamiltonians BT - II. edge-type singularities of the helium atom JF - Asian-European journal of mathematics : AEJM N2 - We extend our approach of asymptotic parametrix construction for Hamiltonian operators from conical to edge-type singularities which is applicable to coalescence points of two particles of the helium atom and related two electron systems including the hydrogen molecule. Up to second-order, we have calculated the symbols of an asymptotic parametrix of the nonrelativistic Hamiltonian of the helium atom within the Born-Oppenheimer approximation and provide explicit formulas for the corresponding Green operators which encode the asymptotic behavior of the eigenfunctions near an edge. KW - Singular analysis KW - Schrodinger equation KW - many-electron systems KW - asymptotic properties of eigenfunctions Y1 - 2020 U6 - https://doi.org/10.1142/S1793557120501223 SN - 1793-5571 SN - 1793-7183 VL - 13 IS - 7 PB - World Scientific CY - Singapore ER - TY - JOUR A1 - Flad, Heinz-Jürgen A1 - Harutyunyan, Gohar A1 - Schneider, Reinhold A1 - Schulze, Bert-Wolfgang T1 - Explicit Green operators for quantum mechanical Hamiltonians BT - I. The hydrogen atom JF - Manuscripta mathematica N2 - 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. Y1 - 2011 U6 - https://doi.org/10.1007/s00229-011-0429-x SN - 0025-2611 VL - 135 IS - 3-4 SP - 497 EP - 519 PB - Springer CY - New York ER - TY - GEN A1 - Flad, Heinz-Jürgen A1 - Harutyunyan, Gohar A1 - Schulze, Bert-Wolfgang T1 - Singular analysis and coupled cluster theory N2 - 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. T3 - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 302 Y1 - 2015 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-102306 SP - 31530 EP - 31541 ER - TY - JOUR A1 - Flad, Heinz-Jürgen A1 - Harutyunyan, Gohar A1 - Schulze, Bert-Wolfgang T1 - Singular analysis and coupled cluster theory JF - Physical chemistry, chemical physics : a journal of European Chemical Societies N2 - 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. Y1 - 2015 U6 - https://doi.org/10.1039/c5cp01183c SN - 1463-9076 SN - 1463-9084 VL - 17 IS - 47 SP - 31530 EP - 31541 PB - Royal Society of Chemistry CY - Cambridge ER -