Workshop on ab initio calculations in geosciences

Wednesday, October 22, 2008
16:00 19:00 Registration  
18:00 20:00 Ice-breaker  
Thursday, October 23, 2008
8:00 8:10 Opening  
8:10 9:50 Nico de Koker Introduction to atomistic simulation through density functional theory
9:50 10:10 Coffee break  
10:10 11:00 Taku Tsuchiya Perovskite and post-perovskite phase relation in the MgSiO3 –Al2 O3 system
11:00 11:30 Mainak Mookherjee Structure and elasticity of serpentine at high-pressure
11:30 12:20 Kanani Lee Interface between experiment and computation
12:20 13:30  Lunch  
13:30 14:00 Michael Ammann Absolute diffusion rates in Earth’s mantle minerals from first principles
14:00 14:30 Paweł T. Jochym Elastic properties derived with ab initio methods
14:30 15:00 Omar Adjaoud First-principles phase diagram calculations for the HfC–TiC, ZrC–TiC and HfC–ZrC solid
15:00 15:30 Coffee break  
15:40 18:00   Tutorial session VASP
18:30 20:30 Conference dinner  
Friday, October 24, 2008
8:00 9:40 Krzysztof Parlinski PHONON – a tool to compute vibrational and thermodynamical properties of
crystalline materials
9:40 10:00 Coffee break  
10:00 10:30 Mariana Derzsi Lattice dynamics of Fe2 SiO4 -spinel
10:30 11:00 Jelle van Sijl Molecular modelling of rare earth element complexation in subduction zone fluids
11:00 11:30 Przemysław Piekarz Verwey phase transition in magnetite
11:30 12:00 Gerd Steinle-Neumann Magneto-elastic effects in compressed cobalt
12:00 12:30 Nico de Koker Liquid state physics at deep mantle pressures from first principles molecular dynamics
12:30 13:40  Lunch  
13:40 14:30 Sandro Jahn Large scale computations using potential models
14:30 15:00 Urszula D. Wdowik CoO under pressure from first principles
15:00 16:00   Poster session
16:00 18:20   Tutorial session PHONON
18:20 18:30 Closing  
Saturday, October 25, 2008
10:00 13:00 Guided city tour Optional


  • O. Adjaoud, G. Steinle-Neumann, and S. Jahn: Mg2SiO4 liquid under high pressure from molecular dynamics
  • D. Bernini , A. Audétat , D. Dolejš , H. Keppler: Zircon solubility in aqueous fluids at high pressures and temperatures
  • Johannes K. Fischer, Stefano Poli and Patrizia Fumagalli: The effects of Cr solubility in chlorites and its implications for Cr-clinochlore stability
  • E. Franzolin, M.W. Schmidt: CaCO3-MgCO3-FeCO3 phase diagram at upper mantle P,T conditions
  • J. Łażewski and M. Litwiniszyn: Phonons in kaneit under pressure
  • M. Mantovani , A. Escudero, M.D. Alba and A.I. Becerro: Chemical stability of clays in alkaline conditions
  • Mainak Mookherjee and Gerd Steinle-Neumann: High pressure behavior of phase-X
  • Małgorzata Sternik and Małgorzata Litwiniszyn: Effects of atom substitution on the electronic structure and dynamical properties of Fe, Co and Ni
  • Kamil Tokár: DFT study of structure properties and stability of Mg2SiO4 - wadsleyite and wadsleyite II
  • Zhengning Tang, Gerd Steinle-Neumann: Magnetic and electronic structure of Fe2SiO4 fayalite from first principles
  • Nicola Tosi, Ondrej Cadek: Is the long-wavelength geoid sensitive to the presence of postperovskite in the D” layer?
  • X. Wu, G. Steinle-Neumann, O. Narygina, C. McCammon, and L. Dubrovinsky: FeTiO3 perovskite decomposition into wüstite and ferropseudobrookite
  • Xiang Wu, Gerd Steinle-Neumann, and Leonid Dubrovinsky: A new high-pressure phase of Fe3P
  • Willem van Mierlo, Falko Langenhorst, Daniel Frost, Nobuyoshi Miyajima: Diffusion in the enstatite / majorite – pyrope system


Three computer rooms with 35 PC, and with tutors present, are available during the Workshop. You may learn there the usage of the VASP and Phonon programs, try its options and run number of examples.