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CHEM 938: Density Functional Theory

CHEM 938: Density Functional Theory. Functionals. January 26, 2010. Basic Details of DFT. recall from last lecture. we want to minimize the Kohn-Sham energy functional:. by optimizing a set of orbitals :. to get at the correct density for the system. Basic Details of DFT.

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Correlation parts - PowerPoint PPT Presentation

CHEM 938: Density Functional Theory