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
- M. Cerny, J. Pokluda, Elastic and magnetic stability of crystals under compression.
- A. Leonardo, I.Yu. Sklyadneva, E.V. Chulkov, Electron-phonon interaction and its contribution to electronic lifetimes in metals.
- J. Łażewski, P. Piekarz, K. Parlinski, Second-order phase transition within quasi-harmonic approximation.
- A. Mikhaylushkin, U. Haussermann, B. Johansson, S.I. Simak, Fluctuating lattice constants in indium under high pressure.
- P. Piekarz, A.M. Oleś, K. Parlinski, P.T. Jochym, Ab initio study of lattice dynamics in PuCoGa5 superconductor.
- P. Scharoch, The semiempirical method for finding thermal characteristics of simple crystals.
- D.A. Semagin, Numerical analysis of atomic motion in the incommensurate phase of quartz (SiO2) in the vicinity of phase transition.
- M. Sternik, K. Parlinski, The free energy calculations of the cubic, tetragonal and monoclinic phases of zirconia.
- 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.
- B. Wiendlocha, J. Tobola, Calculations of the electron-phonon properties of MgCNi3-type superconductors.
Tutorials:
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.