QMC on geomaterials (60' lecture)

Dario Alfe

Link to Presentation slides (in PPT or PDF) format:

http://www.mcc.uiuc.edu/summerschool/2007/qmc/tutorials/QMC_on_Geomaterials.ppt (Updated 7/11/9:38am)
http://www.mcc.uiuc.edu/summerschool/2007/qmc/tutorials/BOTHOK.MPG (Updated 7/11/9:38am)

Topics

• The Earth interior
  • The Earth's core
    • solid and liquid iron
  • The Earth's mantle
    • MgSiO3 and MgO
• Thermodynamic properties of geometerials
  • Free energies
  • Thermodynamic integration
  • Melting properties of core and mantle materials from density functional theory (DFT)
• Improvement upon DFT: quantum Monte Carlo calculations on MgO
  • Trial wavefunctions, plane-wave cutoff and QMC variance, size of simulation cells
  • Zero temperature equation of state of B1 structure
  • Transition pressure B1 --> B2
  • Formation energy of a Schottky defect
• Water interaction with MgO surfaces
  • Surface energy of MgO
  • Water adsorption energy on the MgO(001) surface

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