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Density Functional Theory for Electrons in Materials
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Density Functional Theory for Electrons in Materials OUTLINE The many-body electron problem (from Lect. 3) Hohenberg-Kohn Theorems Kohn-Sham Ansatz Functionals for Exchange and Correlation – LDA - Local Density Approximation – GGA - Generalized Gradient Approximations Solution of the Kohn-Sham ”Schr¨odinger-like” Equations Results: H, He, H2 Results: Solids Results: Molecules: GGA Failures! [ Last edited by yichenliu on 2008-6-12 at 09:09 ] |
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