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.

  1. Introductory Slides (Iain Bethune)
  2. Introduction to DFT and the plane-wave psuedopotential method (Keith Refson)
  3. Materials Modelling with CASTEP (Keith Refson)
  4. GPW (GAPW) Electronic Structure Calculations (Marcella Iannuzzi)
  5. Sampling Free Energy Surfaces by MD (Marcella Iannuzzi)
  6. QM/MM Approaches in ab initio Molecular Dynamics (Extra Material)
  7. 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.

Descriptions

  1. General Instructions
  2. CASTEP Exercises
  3. CP2K Exercises
  4. GPAW Exercises

Supporting Material

  1. marcella_mtd1.tar.gz
  2. marcella_nmr.tar.gz
  3. marcella_xray.tar.gz
  4. Flo_Normal_modes.tar.gz
  5. kuo_FIST_and_QMMM.tar.gz
  6. bussi_thermostats.tgz