## Modelling Materials with Density Functional Theory - MATE97010

### Aims

This course will introduce students to the modelling of materials with density-functional theory. After a brief review of the quantum-mechanical foundations of density-functional theory, the course will focus on the application of this technique to the calculation of material properties, such as elastic constants, equilibrium structures, phase diagrams or band structures. The concepts introduced in the lectures will be put to practical use in the computer lab session, where students will learn to use a density-functional theory software package and compute the properties of real materials from first principles.

### Role

Lecturer