Regularity and Approximability of Electronic Wave Functions - ISBN:3642122477

Regularity and Approximability of Electronic Wave Functions

Date: 22 April 2011, 07:23

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The electronic Schrodinger 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, three spatial dimensions for each electron. Approximating these solutions is thus inordinately challenging, and it is conventionally believed that a reduction to simplified models, such as those of the Hartree-Fock method or density functional theory, is the only tenable approach. The text shows 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 early graduate level.

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