Modelling Materials and Interfaces Using Density Functional Theory: Basic Principles and Example Applications

Dr. Martina Lessio

Department of Chemistry, University of New South Wales

Materials, surfaces, and interfaces play a critical role in a variety of fields and applications. Periodic density functional theory (DFT) is an effective and widespread tool for modelling these systems and calculate their properties. In this talk I will introduce the basic concepts at the foundation of periodic DFT, such as unit cells, plane waves, reciprocal space, and the Bloch theorem. I will then discuss basic technical details of periodic simulations and example structural and electronic properties that can be calculated with them. Finally, I will present some examples showcasing the use of periodic DFT from current projects in my research group.

Recording: