Contents



  • General:
  • I1 Introduction to modelling / Aim of the workshop
    I2 Summary of workshop

  • Empirical models:
  • G1 Introduction to empirical modelling using GULP
    G2 Empirical modelling - GULP
    G3 Empirical modelling - GULP

  • Parameter free models:
  • Q1 Introduction to the quantum mechanical description of solids
    Q2 Introduction to calculations using a plane wave basis set
    Q3 Properties from quantum mechanical calculations: Compressibility
    Q4 Properties from quantum mechanical calculations: Elastic constants
    Q5 Properties from quantum mechanical calculations: electronic transitions
    Q6 Properties from quantum mechanical calculations


  • High Pressure
  • P1 High Pressure - experimental aspects
    P2 Investigations of pressure-induced structural changes
    P3 Investigations of pressure-induced property changes


  • HANDS ON sessions:
  • P1 getting used to UNIX, starting GULP
    P2 GULP - calculation of the B1 to B2 transition in NaCl
    P3 CASTEP - getting started
    P4 CASTEP - analysing the output
    P5 CASTEP - calculation of the B1 to B2 transition in NaCl
    P6 CASTEP - limits
    P7 current projects
    P8 current projects
    P9 current projects
    P10 current projects




    Timetable

    Time Monday Tuesday Wednesday Thursday Friday
    08:30 - 09:30 I1 (BW) Q1 (EK) P1 (KK) Q4 (MH) Q6 (xx)
    09:45 - 10:45 G1 (JG) Q2 (VM) P2 (KK) Q5 (CP) I2 (BW)
    11:00 - 12:00 G2 (JG) Q3 (VM) G3 (JG) P3 (KK)
    13:00 - 14:45 P1 P3 P5 P7 P9
    15:00 - 15:45 P2 P4 P6 P8 P10
    16:00 - 18:00 Presentation of current research projects

    Speakers: Julian Gale (JG), Eugene Krasovskii (EK), Victor Milman (VM), Chris Pickard (CP), Marek Hytha (MH), Karsten Knorr (KK), Bjoern Winkler (BW)


    Back to Intro