Workshop on ab initio Phonon Calculations
1.Title: WORKSHOP ON AB INITIO PHONON CALCULATIONS
Purpose: to encourage and teach young scientists to carry out the phonon calculations within the direct method approach, basing on ab initio programs VASP, Wien2k, and Phonon program.
Organizer:
Prof.Krzysztof Parlinski
Department of Materials Research by Computers
Institute of Nuclear Physics
ul.Radzikowskiego 152, 31-342 Cracow, Poland
E-mail: 
Tel. (+48)-(12)-662-8209, 8408
Fax. (+48)-(12)-662-8458
2.Duration and place:
2 working days, Friday - Suterday in April, May 2004. Arrival Thursday evening,
departure Sunday.
Institute of Nuclear Physics, Cracow, Poland.
(There is a daily flight conections between most of European big airports and
Cracow)
3.Scientific content: Phonons are the fundamental description of vibrations in solid state materials, and to large extend they define the finite temperature properties of solids. They play an important role for quite a number of bulk phenomena mentioning only the thermal expansion, temperature dependence of mechanical, magnetic properties, phase transitions, and phase diagrams. A deep understanding of the phonon behavior, especially that of a new materials, is a necessary condition for future technological development. In surfaces, interfaces, multilayers, crystals with defects and impurities, etc. the role of phonons have not yet been studied and understood completely, and ab initio studies of phonons in these systems are very limited, if existing at all. During the Workshop we hope to show and to make familiar the numerical tools which allow to carry on the ab initio phonon calculations for the above mentioned systems.
To obtain the phonons by the Phonon program, which uses the direct method,
one should:
-optimize a supercell within an ab initio program (VASP, Wiek2k,...)
-calculated Hellmann-Feynman forces for several supercells with one atom displaced
-use Phonon program to generate from Hellmann-Feynman forces the force constants,
and calculate phonons and their derivatives
-elaborate the data to get finite temperature quantities.
There are many examples of phonon calculations with supercells up to 100 atoms. Bulk crystals, even complex, require less computational efford, while defected crystals, and lower dimensional systems, having less symmetry, need considerable computer power. Since these calculations can be parallelized the cluster facilities, which now become quite popular tools, can be effectively used for these purpose. Moreover, the finite temperature calculations, carried on, for example, within the quasiharminic approximation, require to repeat many similar runs for slightly different parameter, like pressure. Thus, due to numerical tools and computer cluster technique we are just facing the moment to handle effectively from first-principles the finite temperature properties.
4.Tentative list of speakers (not complete):
Prof. Georg Kresse, Vienna University - about optimization and calculations
of HF forces for a supercell by VASP (accepted)
Prof. Peter Blaha, Vienna University of Technology - about optimization and
calculations of HF forces for a supercell by Wien2k (accepted)
Dr Mark Johnson, Institut Laue Langevin - about ab initio phonon calculations
and neutron measurements for complex molecular crystals (accepted)
Prof. Andreas P.Mayer (?), University of Regensburg - about phonons in low-dimentional
systems (to be still contacted)
Prof. Krzysztof Parlinski, Institute of Nuclea Physics - about introductory
and advanced phonon calculations.
????? (not yet fixed)
5.Tutorials:
We expect 20 - 30 participants.
The Workshop will consists of:
- lectures by the speakers listed above. Lectures might be longer then usual
conference talks. The purpose is to provide some inside to physics but also
to technicalities of the programs
- practical exercises with Phonon program in the computer rooms
- poster sesion
6.Budget:
- 5 Speakers hotel (3 nights: a 250 EU) - 1250,- EU
- 5 Speakers flights (flight: a 600 EU) - 3000,- EU
- Computer rooms - 300,- EU
- Bus (Institute <-> University**) - 250,- EU
- Administration - 300,- EU
--------------------------
TOTAL 5100,- EU
** Computer rooms are at University at some distance from the Institute.
7. We shall apply for finacial support to Polish Academy of
Science. Maximal support, if granted, is about 1000,-EU