*)N.B. if there are students who do not speak Portuguese the language is English.
Upon successfully concluding this curricular unit, the student should:
i) know the main electronic structure calculation methods
ii) be able to choose an electronic structure calculation method, identifying and justifying the virtues and flaws of the application of that particular method to the problem at hand
iii) be able to put forward a simulation strategy leading to the calculation of a given electronic property of the system under study
iv) know computer programs for the calculation of the electronic structure of atoms, molecules, clusters and solids and know how to use them
v) be able to interpret the results obtained with the computer programs mentioned in iv)
The following competences will also be developed:
- Competence in analysis and synthesis;
- Competence in problem solving;
- Competence in critical reasoning;
- Competence in autonomous learning;
- Competence in research.
Brief review of: Hartree-Fock method, the electronic structure of atoms, periodic solids, electron bands.
Determination of electronic structure. Real-space methods. Plane-wave methods. Localised orbitals: tight-binding and gaussian methods. Green's function methods, augmented plane waves, Korringa?Kohn?Rostoker and muffin-tin orbitals. Linear methods. Classical force fields and hybrid QM-MM methods.
Response functions. Density response functions and phonons. Dielectric response functions and optical properties. Electron-phonon interaction. Spin response functions and magnons.
Applications: band-structure of crystals, defects, surfaces and interfaces, polymers, metallic clusters, carbon clusters and nanotubes, biological molecules.