• To provide students with an introduction to modern computational chemistry methods and concepts for functional materials and interfaces. These methods will include primarily density functional theory methods for electronic structure but also an orientation towards wave function methods and classical molecular dynamics methods combined with force fields.

• To understand how computational modelling can be used in research and development of functional materials and interfaces

• To be able to assess results from such computational modelling

• To prepare students to carry out competitive postgraduate research in Computational and Theoretical Chemistry, Materials Chemistry, and Functional Interfaces

(LO1) To describe the role and merits of wave function versus density methods

(LO2) To describe some basic concepts of density functional theory such as: exchange-correlation functionals including some of their shortcomings and Kohn-Sham states

(LO3) To gain a basic understanding of the behaviour of electrons in periodic structures: solids and interfaces

(LO4) To be able to apply tight binding/Huckel to some simple situations

(LO5) To describe what can be learnt from computation of total energies and forces

(LO6) To describe origin of interatomic and molecular forces and relate them to electronic structure

(LO7) To gain an understanding of force fields and their applicability

(LO8) To describe the basics of classical molecular dynamics and thermostats

This module consists of 14 lectures (50 minutes), supported by four 1 hour tutorials. The tutorials will test the students understanding of the lecture material and also introduce them to actual use of electronic structure codes computing some properties of a set of related materials and comparing results.

- Some illustrative examples of the applications ofdensity functional theory and classical molecular dynamics methodsin modelling of functional materials and interfaces.

- From wave function methods such asHartree-Fock, MP2 to density functional theory methods.

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

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

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

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

- Some examples of electrons in periodicstructures: solids and interfaces. Peierls distortion.

- Total energy, forces and geometryoptimisation.

- 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.