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Computational Nanoscience, Lecture 16: More and Less than Hartree-Fock

By Jeffrey C Grossman1, Elif Ertekin2

1. Massachusetts Institute of Technology 2. University of Illinois at Urbana-Champaign

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In the lecture we discuss both techniques for going "beyond" Hartree-Fock in order to include correlation energy as well as techniques for capturing electronic structure effects while not having to solve the full Hartree-Fock equations (ie, semi-empirical methods). We also very briefly touch upon the pseudopotential approximation.

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