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Quantum Chemistry / Quantum Mechanics Density Functional Theory

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Presentation on theme: "Quantum Chemistry / Quantum Mechanics Density Functional Theory"— Presentation transcript:

1 Quantum Chemistry / Quantum Mechanics Density Functional Theory

2 Control questions What is the Hellmann-Feynman theorem? If a Hamiltonian of a molecule contains expressions with electron density and its gradient only, can we describe this method as LDA? What does the Kohn-Hohenberg theorem say? What is the difference between Kohn-Sham and Hartree-Fock equations? Which are closer to the Schrodinger equation? Compare the general quality of the HF, MP2, MP4, Becke3LYP, LDA, BPW91 levels of approximation. Compare the quality of the 3-21G, 6-31G, 4-31G, 6-31G**, and 6-31G* basis sets.

3 HF vs MP2 vs LDA vs GGA vs hybrid functionals
Independent work HF vs MP2 vs LDA vs GGA vs hybrid functionals property dependencies (Gaussian)

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