NSCCS / ARCHER CP2K UK Workshop 2014
Dates: 27/28 August 2014
Location: Imperial 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)
- Overview of KS-DFT, Introduction to CP2K & GPW/GAPW (Marcella Iannuzzi)
- Setting up a CP2K Calculation (Iain Bethune)
- ab initio Molecular Dynamics with CP2K (Marcella Iannuzzi)
- QMMM and NEB calculations (Marcella Iannuzzi)
- Hybrid Functionals, ADMM & Basis Set Optimisation (Sanliang Ling)
- Application of CP2K to Ice Problems (Ben Slater)
- 'Real' World Problems (Matt Watkins)
- Running CP2K in Parallel on ARCHER (Iain Bethune)
Exercise Material
Unless otherwise indicated all material is Copyright © EPCC, The University of Edinburgh, and is only made available for private study.
