DENSITY FUNCTIONAL THEORY for calculations on molecules and materials

CHEM6085

Dr Chris-Kriton Skylaris

Lecture 1 Introduction to molecular quantum theory 

Lecture 2 Hamiltonian operators for molecules

Lecture 3 Electronic wave functions and electronic density

Lecture 4 Density instead of the wave function The Hohenberg-Kohn justification 

Lecture 5 Orbital-free (or “pure”) DFT

Lecture 6 Kohn-Sham DFT

Lecture 7 The self-consistent field procedure for Kohn-Sham DFT calculations

Lecture 8 Gaussian basis sets

Lecture 9 Exchange-correlation functionals

Lecture 10 1) Spin-polarised calculations 2) Geometry optimisation 

Lecture 11 DFT for periodic crystalline solids