Localised orbital based DFT - Methodology and Analysis

Steven D. Kenny
Department of Mathematical Sciences, Loughborough University, Leicestershire, LE11 3TU, UK

This course will start with a brief overview of density functional theory (DFT) specifically focussed on how the theory is implemented in localised orbital DFT codes. The main part of the course will then discuss analysis of the results of DFT simulations from a localised orbital perspective, drawing on specific examples of problems to explain why these tools are useful. It will be shown how tools such as the analysis of the density of states and simulated STM approaches can be used to corroborate results with those from experiments, in order to assess the reliability of the results from modelling. The ideas from Bader's Atoms in Molecules will be introduced and it will be shown how these can be used to analyse DFT results to help understand the nature of the bonding in a system. Linkages between these results and new ideas for empirical potentials will be briefly discussed.