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Regularity and approximability of electronic wave functions

The electronic Schrödinger equation describes the motion of N-electrons under Coulomb interaction forces in a field of clamped nuclei. The solutions of this equation, the electronic wave functions, depend on 3N variables, with three spatial dimensions for each electron. Approximating these solutions...

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Detalles Bibliográficos
Autor principal: Yserentant, Harry
Lenguaje:eng
Publicado: Springer 2010
Materias:
Acceso en línea:https://dx.doi.org/10.1007/978-3-642-12248-4
http://cds.cern.ch/record/1691762
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author Yserentant, Harry
author_facet Yserentant, Harry
author_sort Yserentant, Harry
collection CERN
description The electronic Schrödinger equation describes the motion of N-electrons under Coulomb interaction forces in a field of clamped nuclei. The solutions of this equation, the electronic wave functions, depend on 3N variables, with three spatial dimensions for each electron. Approximating these solutions is thus inordinately challenging, and it is generally believed that a reduction to simplified models, such as those of the Hartree-Fock method or density functional theory, is the only tenable approach. This book seeks to show readers that this conventional wisdom need not be ironclad: the regularity of the solutions, which increases with the number of electrons, the decay behavior of their mixed derivatives, and the antisymmetry enforced by the Pauli principle contribute properties that allow these functions to be approximated with an order of complexity which comes arbitrarily close to that for a system of one or two electrons. The text is accessible to a mathematical audience at the beginning graduate level as well as to physicists and theoretical chemists with a comparable mathematical background and requires no deeper knowledge of the theory of partial differential equations, functional analysis, or quantum theory.
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spelling cern-16917622021-04-21T21:07:17Zdoi:10.1007/978-3-642-12248-4http://cds.cern.ch/record/1691762engYserentant, HarryRegularity and approximability of electronic wave functionsMathematical Physics and MathematicsThe electronic Schrödinger equation describes the motion of N-electrons under Coulomb interaction forces in a field of clamped nuclei. The solutions of this equation, the electronic wave functions, depend on 3N variables, with three spatial dimensions for each electron. Approximating these solutions is thus inordinately challenging, and it is generally believed that a reduction to simplified models, such as those of the Hartree-Fock method or density functional theory, is the only tenable approach. This book seeks to show readers that this conventional wisdom need not be ironclad: the regularity of the solutions, which increases with the number of electrons, the decay behavior of their mixed derivatives, and the antisymmetry enforced by the Pauli principle contribute properties that allow these functions to be approximated with an order of complexity which comes arbitrarily close to that for a system of one or two electrons. The text is accessible to a mathematical audience at the beginning graduate level as well as to physicists and theoretical chemists with a comparable mathematical background and requires no deeper knowledge of the theory of partial differential equations, functional analysis, or quantum theory.Springeroai:cds.cern.ch:16917622010
spellingShingle Mathematical Physics and Mathematics
Yserentant, Harry
Regularity and approximability of electronic wave functions
title Regularity and approximability of electronic wave functions
title_full Regularity and approximability of electronic wave functions
title_fullStr Regularity and approximability of electronic wave functions
title_full_unstemmed Regularity and approximability of electronic wave functions
title_short Regularity and approximability of electronic wave functions
title_sort regularity and approximability of electronic wave functions
topic Mathematical Physics and Mathematics
url https://dx.doi.org/10.1007/978-3-642-12248-4
http://cds.cern.ch/record/1691762
work_keys_str_mv AT yserentantharry regularityandapproximabilityofelectronicwavefunctions