Specific skills:

The student should get an in-depth knowledge about the electronic structure of atoms, molecules and solids and become familiar with the most common techniques for ab-initio calculations - and be aware of the approximations involved in such calculations.

He/she should be able to solve specific problems involving electronic structure calculations using modern computational tools (such as GAMMESS and OCTOPUS codes)

Generic goals:
This student should be able to search, with guidance, for relevant bibliographic references and become familiar with the state of the art theoretical and computational techniques for electronic structure calculations.

Generic skills:
The student should develop analytical and problem solving skills, and critical reasoning while tackling specific problems. He/she should be able to organize and plan the best strategies and apply the most appropriate analytical or computational tools, in a creative way, to problems and analyse the results.

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.
Khon-Sham equations.
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.

Basic knowledge in Quantum Mechanics and Atomic Physics