Mathematical Foundations of DFT

Eric Cances
École Nationale des Ponts-et-Chaussées
Applied Mathematics

I will present the mathematical derivation of orbital-free and Kohn-Sham models from the N-body Schrödinger equation, and explain how DFT models for infinite systems (perfect crystals and crystals with defects) can be obtained from DFT models for finite systems by means of thermodynamic limit arguments.

Presentation (PDF File)

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