Albert S. Paulson and Carlton E. Lemke Colloquium

Kohn-Sham Density-Functional Theory: Perspectives on various inverse problems

Michael Herbst from École Polytechnique Fédérale de Lausanne

Abstract: Kohn-Sham density-functional theory (DFT) is a widely employed physical model for first-principles materials simulation. Despite the significant mathematical complexity --- a non-linear model with a non-smooth objective --- robust algorithms exist for solving the forward problem:

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