Parallel Materials Modelling Packages @ EPCC

Europe/London
B17 Basement Lecture Theatre (London, UK)

B17 Basement Lecture Theatre

London, UK

University College London, Torrington Building, 1-19 Torrington Place, London WC1E 7HB.
Description

Please note the course will be held in London:
B17 Basement Lecture Theatre (VR Lecture Theatre),
University College London,
Torrington Building, 
1-19 Torrington Place,
London WC1E 7HB.
 

Modern materials science makes extensive use of atomistic simulation with High Performance Computing resources to calculate properties and atomistic structures of a wide range of materials. This three-day course will introduce participants to three popular European materials modelling packages - CASTEP, GPAW and CP2K - all of which have been widely used on HPC platforms in the UK and Europe. The course will cover the basic theory implemented in each of the codes, as well as instruction on how to use the functionality in each package.
Participants will undertake tutored practical exercises with each of the codes, in order to gain hands-on experience. The course will be taught by experts from the development teams of each code, supported HPC specialists from EPCC.
Participants can expect to gain enough experience to decide which code is best suited to their particular applications, and the ability to run calculations of moderate complexity using ARCHER, the UK National HPC Service.
Prerequisites: some background in atomistic simulation (e.g. Molecular Dynamics), and basic understanding of Density Functional Theory. No knowledge of parallel programming is assumed. Participants should bring their own laptops in order to connect to ARCHER for the practical exercises.

Timetable:
Wed 23rd April 9.00 - 5.00 : CASTEP (Keith Refson, STFC Rutherford Appleton Laboratory, UK)
Thu 24th April 9.00 - 5.00 : CP2K (Marcella Iannuzzi, University of Zurich, Switzerland)
Fri 25th April 9.00 - 5.00 : GPAW (Jussi Enkovaara, CSC, Finland)

 
    • 09:00 09:30
      Registration
    • 09:30 11:00
      Lecture - Introduction to DFT and the plane-wave pseudopotential method
    • 11:00 11:30
      Break
    • 11:30 13:00
      Lecture: Materials modelling with CASTEP
    • 13:00 14:00
      Lunch
    • 14:00 15:00
      Practical
    • 15:00 15:30
      Break
    • 15:30 17:00
      Practical
    • 09:30 11:00
      Lecture - Introduction to CP2K and Quickstep; Ab initio Molecular Dynamics
    • 11:00 11:30
      Break
    • 11:30 13:00
      Lecture - QM/MM; Advanced sampling methods with CP2K
    • 13:00 14:00
      Lunch B17 Basement Lecture Theatre

      B17 Basement Lecture Theatre

      London, UK

      University College London, Torrington Building, 1-19 Torrington Place, London WC1E 7HB.
    • 14:00 15:00
      Practical - Running basic CP2K calculations
    • 15:00 15:30
      Break
    • 15:30 17:00
      Practical - Case Study calculations
    • 09:30 11:00
      Lecture - Introduction to GPAW and PAW method
    • 11:00 11:30
      Break
    • 11:30 13:00
      Lecture - Introduction to TD-DFT; parallel calculations with GPAW
    • 13:00 14:00
      Lunch
    • 14:00 15:00
      Practical - Total energy calculations and structural optimization with GPAW; analysis of electronic structure
    • 15:00 15:30
      Break
    • 15:30 16:30
      Practical - TD-DFT; participants' own topics and wishes
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