Molecular orbitals. Huckel's molecular orbital method.
Linear combination of atomic orbitals (LCAO).
Minimum energy principle, variational methods.
Interpretation of molecular orbitals.
The Hartree-Fock method. Roothan equations.
The H2 molecule.
Density functional theory.
Exchange and correlation functionals.
Electronic structure of atoms. Pseudopotentials.
Electronic structure calculations.
Electronic structure of crystals, methods using reciprocal space calculations: plane wave methods.
Calculations in real space: grid methods.
The tight binding method.
Solution of Kohn-Sham equations using a basis set of localised functions.
APW, MTO and KKR methods.
LAPW and LMTO methods.
Bibliography of reference
Electronic Structure, Richard M. Martin, Cambridge University Press, 2004 Atomic and Electronic Structure of Solids, Efthimios Kaxiras, Cambridge University Press, 2003 Hückel Theory for Organic Chemists, C. A. Coulson, B. O'Leary, R. B. Mallion, Academic Press, 1978