Parallel Materials Modelling Packages @ EPCC

from Wednesday, 23 April 2014 (09:00) to Friday, 25 April 2014 (16:30)
London, UK (B17 Basement Lecture Theatre)

        : Sessions
    /     : Talks
        : Breaks
23 Apr 2014
24 Apr 2014
25 Apr 2014
AM
09:00
Registration (until 09:30) ()
09:30
Lecture - Introduction to DFT and the plane-wave pseudopotential method (until 11:00) ()
11:00
Break (until 11:30) ()
11:30
Lecture: Materials modelling with CASTEP (until 13:00) ()
09:30
Lecture - Introduction to CP2K and Quickstep; Ab initio Molecular Dynamics (until 11:00) ()
11:00
Break (until 11:30) ()
11:30
Lecture - QM/MM; Advanced sampling methods with CP2K (until 13:00) ()
09:30
Lecture - Introduction to GPAW and PAW method (until 11:00) ()
11:00
Break (until 11:30) ()
11:30
Lecture - Introduction to TD-DFT; parallel calculations with GPAW (until 13:00) ()
PM
13:00
Lunch (until 14:00) ()
14:00
Practical (until 15:00) ()
15:00
Break (until 15:30) ()
15:30
Practical (until 17:00) ()
13:00
Lunch (until 14:00) (B17 Basement Lecture Theatre)
14:00
Practical - Running basic CP2K calculations (until 15:00) ()
15:00
Break (until 15:30) ()
15:30
Practical - Case Study calculations (until 17:00) ()
13:00
Lunch (until 14:00) ()
14:00
Practical - Total energy calculations and structural optimization with GPAW; analysis of electronic structure (until 15:00) ()
15:00
Break (until 15:30) ()
15:30
Practical - TD-DFT; participants' own topics and wishes (until 16:30) ()
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