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Fundamentals of DFT R. Wentzcovitch U of Minnesota VLab Tutorial

Fundamentals of DFT R. Wentzcovitch U of Minnesota VLab Tutorial. Hohemberg-Kohn and Kohn-Sham theorems Self-consistency cycle Extensions of DFT. BO approximation. - Basic equations for interacting electrons and nuclei Ions (R I ) + electrons (r i ).

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Useful quantities - PowerPoint PPT Presentation

Fundamentals of DFT R. Wentzcovitch U of Minnesota VLab Tutorial