Workshop on ab initio phonon calculations

Wednesday, 1 December, 2004
17.00 - 20.00 Registration  
19.00 Informal reception at the DEMEL Hotel  
Thursday, 2 December, 2004
9.00 - 9.10 Opening  
9.10 - 10.40 G.Kresse VASP: Accurate force calculations and VASP-PAW datasets.
10.40 - 11.10 Coffee break  
11.10 - 12.40 P.Blaha Electronic structure, atomic forces and structural relaxations by WIEN2k.
12.40 - 14.00 Lunch at DEMEL Hotel  
14.10 - 15.40 K.Parlinski Calculation of phonons and thermodynamic properties of crystals by PHONON.
15.40 - 16.10 Coffee break  
16.10 - 18.10   Tutorials. Poster Session.
18:45 Bus departure from Krakowiak Hotel  
18:50 Bus departure from Demel Hotel  
19.00 Dinner in Modlnica.  
Friday, 3 December, 2004
9.00 - 10.00 M.Johnson Phonons in molecular crystals - from ab initio calculations to neutron scattering, x-ray and infrared data.
10.00 - 10.45 M.Krisch Inelastic x-ray scattering from phonons at ESRF: recent results and perspectives.
10.45 - 11.15 Coffee break  
11.15 - 12.15 W.Wolf Ab-initio vibrational properties and thermodynamics from an automated computational framework.
12.15 - 12.35 W.Wunderlich, K.Koumoto Ab-initio calculations for development of SrTiO3-base thermoelectric materials.
12.35 - 14.00 Lunch at DEMEL Hotel  
14.00 - 14.20 S.Hanagud First-principles equation of state of energetic intermetallic and metal-metal oxide mixtures.
14.20 - 14.40 X.Z.Ke, I.Tanaka Lattice dynamics of sodium alanate.
14.40 - 15.00 C.F.J.Flipse, M.W.G.Ponjee Experimental observation of vibrational modes on Ag(111) along Γ-M and Γ-K directions.
15.00 - 15.20 A.Kuwabara, T.Tohei, T.Yamamoto, I.Tanaka First-principle calculations of lattice vibration and phase transformation in ZrO2 polymorphs.
15.20 - 15.40 P.T.Jochym, J.Łażewski, K.Parlinski, P.Piekarz Phase transitions in Mg2SiO4 and CaCl2 calculated within quasiharmonic approximations.
15.40 - 16.10 Coffee break  
16.10 - 17.20   Tutorials.
17.20 - 17.40 C.E.Mohn, N.L.Allan, C.L.Freeman, P.Ravindran, S.Stølen Collective ionic motion through low-energy structural entities.
17.40 - 18.00 H.A.van Laarhoven, E.Hendry, M.Koeberg, M.Bonn, C.F.J.Flipse Electron- and hole-vibrational coupling in oligoacene single crystals studied by spectroscopic methods as well as first-principle calculations.
18.00 - 18.20 I.Bakó, G.Palinkas Vibration of small molecules on Pd(111), Pt(111) and Rh(111) surfaces.
18.20 - 18.40 E.Wachowicz, R.Rurali, P.Ordejon, P.Hyldgaard First stages of oxidation of the Si-rich 3C-SiC(001) surface.
18.40 - 19.00 M.Łopuszański, R.Sot, J.Piechota, W.Rudnicki First principles study of geometry of Gd: CASTEP vs. VASP.
Saturday, 4 December, 2004
9:00 - 9:20 C.E.Mohn, S.Stølen Genetic mapping of the potential energy surface of disordered materials.
9:20 - 9:40 K.D.Meisel, H.Vocks, P.A.Bobbert Ab initio study of charged polarons in semiconducting polymers.
9:40 - 10:30 Coffee break  
10:30 - 11:30   Tutorials.
11:30 - 11:45   Discussion
11:45 - 12:00 Closing ceremony  

Poster Session

  1. M. Cerny, J. Pokluda, Elastic and magnetic stability of crystals under compression.
  2. A. Leonardo, I.Yu. Sklyadneva, E.V. Chulkov, Electron-phonon interaction and its contribution to electronic lifetimes in metals.
  3. J. Łażewski, P. Piekarz, K. Parlinski, Second-order phase transition within quasi-harmonic approximation.
  4. A. Mikhaylushkin, U. Haussermann, B. Johansson, S.I. Simak, Fluctuating lattice constants in indium under high pressure.
  5. P. Piekarz, A.M. Oleś, K. Parlinski, P.T. Jochym, Ab initio study of lattice dynamics in PuCoGa5 superconductor.
  6. P. Scharoch, The semiempirical method for finding thermal characteristics of simple crystals.
  7. D.A. Semagin, Numerical analysis of atomic motion in the incommensurate phase of quartz (SiO2) in the vicinity of phase transition.
  8. M. Sternik, K. Parlinski, The free energy calculations of the cubic, tetragonal and monoclinic phases of zirconia.
  9. T. Tohei, A. Kubawara, T. Yamamoto, F. Oba, I. Tanaka, Pressure dependence of soft mode transition in LaAlO3 and related perovskite coumpounds by first-principle calculations.
  10. B. Wiendlocha, J. Tobola, Calculations of the electron-phonon properties of MgCNi3-type superconductors.


A computer room with 13 PC, and with the tutor present, is available during whole time of the Workshop. You may learn there the usage of the Phonon program, try its options and run number of examples. Demo-Phonon version with all options, but for very limited number of space groups will be available free.