Methods in Molecular Modelling: Methods, Algorithms and Implementation

Professor David Scanlon is Chair of Computational Materials Design at the Department of Chemistry, University College London, where he leads the Scanlon Materials Theory Group (SMTG). David gained his BA.(Mod) Computational Chemistry in 2006 and PhD in Chemistry in 2011 from Trinity College Dublin, where he carried out his research under the supervision of Professor Graeme W Watson. In 2011 he moved to the UK to University College London (UCL) to take up a Ramsay Fellowship in the Department of Chemistry, hosted by Professor Sir Richard Catlow, FRS. In September of 2013 he was appointed to a Lectureship in the Department of Chemistry at UCL, a joint appointment with Diamond Light Source, and was promoted to Reader in 2016 and Professor in 2018.

Part 1 Fundamentals of Materials Modelling1. Interatomic Potentials2. Introduction to DFT and Periodic DFT3. Dealing with the Self Interaction Error4. Molecular Dynamics and AIMD5. Linear Scaling DFT6. GW Theory7. QM/MM Techniques in Materials Modelling8. Quantum Monte CarloPart 2 Practicalities of Materials Modelling4. Molecular Calculations5. Surface Calculations6. Vibrational Properties7. Modelling of nano-clusters and particles8. Crystal Structure Prediction9. Machine Learning in DFT and IP Modelling10. Modelling Nucleation11. Modelling defects in solids12. Treating Van der Waals In DFT13. Modelling Porous Materials14. Conclusion and Future Outlook