Titlebook: Simple Theorems, Proofs, and Derivations in Quantum Chemistry; István Mayer Book 2003 Springer Science+Business Media New York 2003 bondin

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István Mayernd anregend geschrieben.In diesem Buch können sich alle, die in ihre Enkel vernarrt sind, informieren, warum sie damit sehr richtig liegen. Ein Streifzug durch Geschichte und Literatur wird fundiert durch Aspekte der Familienforschung und die soziologische Betrachtung einer neuen Rolle der Großelter

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,The Linear Variational Method and Löwdin’s Orthogonalization Schemes,he same independent variables as the wave function that we seek, but do not contain any other variables or adjustable parameters. (If . → ∞ and the set of functions .. tends to be complete, the use of the Ritz method becomes equivalent with solving exactly the Schrödinger equation.)

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Determinant Wave Functions,ery special cases (like He, H.), the wave functions applied are constructed of one-electron functions as building blocks, requesting the many-electron wave functions to satisfy the Pauli principle (and trying, of course to get an approximation to the exact solution that is as good as possible).

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The Hartree-Fock Method,e function as a single Slater determinant and optimizes it according to the variation principle. Besides the importance of the HF method in itself, most of the more refined methods taking into account “electron correlation” also use the HF method as their starting point (Chapter 8).

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978-1-4419-3389-8Springer Science+Business Media New York 2003