Workshop | Announcement | Programme | FHI98md

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Workshop on
Application of Density-Functional Theory in Condensed Matter Physics, Surface Physics, Chemistry, Engineering and Biology

23 July - 1 August 2001, Berlin


Purpose of the Workshop

The computer program FHImd, which was developed at the Fritz-Haber-Institut, is a widely used implementation of density-functional theory in a plane-wave pseudopotential approach. Like other pertinent software packages, it allows calculations for molecules, perfect crystals, defects and surfaces for materials as different as semiconductors, simple and transition metals, insulators, etc., including organic matter. The code is portable to a variety of platforms, ranging from inexpensive Pentium PCs to massively parallel supercomputers.

The main objectives of the workshop are to make the participants familiar with the handling of a large program for electronic-structure calculations, to train their ability to use the code efficiently, and to put them into a position where they can solve new problems of their own research with this method. The focus of the workshop will therefore be on practical exercises at a PC or computer terminal, which are supervised by qualified tutors and take place in the afternoons. In this way the participants learn to avoid frequent sources of errors and to perform state-of-the-art calculations, using the full capability of the FHImd program. Through demonstrations and tutorials the students will also receive a first-hand introduction to more general issues concerning plane-wave calculations, like the practical construction of ab initio pseudopotentials, the treatment of excited states within the GW approximation, molecular dynamics and other simulation techniques based on the total energies obtained with the plane-wave method. Morning lectures complement the practical sessions by focussing on the underlying theoretical concepts. At the end the participants will be able to immediately apply their knowledge and use it for calculations on their own computers.

Participants who have already started a research project in a field related to the workshop topic are encouraged to present their current work in a poster session. This is intended to stimulate discussion about future research directions and the use of ab initio electronic-structure calculations in the course of the project.



The workshop is hosted by the Fritz-Haber-Institut der Max-Planck-Gesellschaft, which is located in the historic Dahlem district in south-west Berlin. Accommodation is provided in the nearby Dahlem Guest House of the Max Planck Society. The public transport system provides fast access to the centre of Berlin. Information about historic places and tourist attractions is available from the website of the Berlin City Council.


To apply for this workshop, candidates should complete the application form with their full contact details and submit it together with a curriculum vitae, list of publications and a description of their current research project. As the number of participants is restricted in order to guarantee personal attention by tutors and small working groups during the practical sessions, this information will help to select the candidates whose research work is most likely to profit from participation in the workshop.

All application documents should be sent until 31 March 2001, either by conventional mail, by fax or as email attachments (HTML, PostScript, PDF, ASCII, MS Word), to

Dr. Arno Schindlmayr
Fritz-Haber-Institut der Max-Planck-Gesellschaft
Faradayweg 4-6
14195 Berlin
Fax: +49 (0)30 8413-4701

Successful candidates will be informed in mid-April. Inquiries received after 31 March 2001 can only be considered subject to remaining vacancies. Applications from graduate students working on Ph.D. projects, fresh post-docs and young, active faculty members are particularly encouraged. A background in quantum mechanics and the physics and chemistry of bonding is required, and experience with personal computers under Windows or Linux would be helpful. As the workshop will be conducted in English, participants should furthermore have a good command of that language.

The workshop fee per participant is 750 euro, which includes lodging in double rooms, meals (except weekend) and the workshop material from Monday, 23 July 2001, at 2:00 p.m. until Wednesday, 1 August 2001, at 11:30 a.m. Single rooms are available for a surcharge of 90 euro. The fee is payable in April after the selection of successful candidates.

Due to generous sponsorship by the European Science Foundation through its STRUC Psi-k Programme, a limited number of bursaries is available in order to assist participants without other adequate financial support. These bursaries are intended to pay for the local workshop fee, either fully or in part, but cannot cover travel expenses to Berlin. If applying for financial assistance, candidates should explain their funding situation and the level of required support in a separate letter and add it to the application documents.

HTML 3.2 Arno Schindlmayr
Last modified: Thu Jun 21 18:00:17 CEST 2001