Parallel Materials Modelling Packages
Dates: 23-25 April 2014
Location: University College London
Lecture Slides
Unless otherwise indicated all material is Copyright © EPCC, The University of Edinburgh, and is only made available for private study.
- Introductory Slides (Iain Bethune)
- Introduction to DFT and the plane-wave psuedopotential method (Keith Refson)
- Materials Modelling with CASTEP (Keith Refson)
- GPW (GAPW) Electronic Structure Calculations (Marcella Iannuzzi)
- Sampling Free Energy Surfaces by MD (Marcella Iannuzzi)
- QM/MM Approaches in ab initio Molecular Dynamics (Extra Material)
- GPAW (Jussi Enkovaara)
Exercise Material
Unless otherwise indicated all material is Copyright © EPCC, The University of Edinburgh, and is only made available for private study.
