Workshop on ab initio phonon calculations

Cracow, 2-4 December, 2004

Workshop Site:

Lecture Hall of W.Danka, 1 flour, Pedagigical University,
ul.Podchorążych 2, Kraków

Program:

Wendsday, 1 December, 2004
17.00 - 20.00	Registration	-
19.00 -	Informal reception at Hotel DEMEL	-

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	-

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.

Lecture Hall equipment:

Lecture Hall W.Danka is equiped with a stationary computer beamer and a PC avaliable for the presentations. Please, handle your CD with presentation (Power Point) well before the talk, so that it can be installed on PC. You may also use own computer which can be pluged to the beamer. Overhead projector, and blackbords are also avaliable.

Posters:

Posters can be displayed during the whole Workshop, in the same place where coffee in served. The avaliable area is 120 X 100 cm (H x W).

Tutorials:

A computer room with 13 PC, and with the tutor present, will be avaliable 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 limitted number of space groups will be avaliable free.