To describe the role and merits of wave function versus density methods

To describe some basic concepts of density functional theory such as: exchange-correlation functionals including some of their shortcomings and Kohn-Sham states

To gain a basic understanding of the behaviour of electrons in periodic structures: solids and interfaces

To be able to apply tight binding/Huckel to some simple situations

To describe what can be learnt from computation of total energies and forces

To gain an understanding of force fields and their applicability

To describe the basics of classical molecular dynamics and thermostats

Lecture -

Tutorial -

Presentation and discussion of solutions of home exercises

- Some illustrative examples of the applications of density functional theory and classical molecular dynamics methods in modelling of functional materials and interfaces. 

- From wave function methods such as Hartree-Fock, MP2 to density functional theory methods as illustrated specifically for the hydrogen molecule. 

- Key ingredients of DFT such as kinetic, electrostatic and exchange-correlation energies and Kohn-Sham one-electron states. 

- Approximations for exchange-correlation functionals: LDA, GGA, hybrid functionals etc, and the self-interaction error. 

- Electrons in periodic structures: Bloch states, reciprocal space and bands. 

- Localized and plane wave basis sets. Construction and diagonalisation of the corresponding Hamiltonian matrices. Tight binding/Huckel. 

- Some examples of electrons in periodic structures: solids and interfaces. Peirls distortion. 

- Total energy, forces and geometry optimisation. 

- Origin of interatomic and molecular forces: electrostatic, covalent, hydrogen bonding, van der Waals. Force-fields: some examples.

- Classical molecular dynamics. Numerically solving Newton equation of motion. Thermostats.