last update 30th of July 1999

Course on

"Calculation of Material Properties using Total Energy and Force Methods and  ab initio Molecular Dynamics"

  August 9 - 18, 1999

sponsored by the ICTP and the Psi-k network

An international course on Pseudopotential Plane Wave electronic structure calculations will be held at the International Centre for Theoretical Physics, Trieste, from August 9 to 18, 1999.  This Bulletin contains the preliminary programme of the Workshop, request for participation form, and miscellaneous information.



        This course will be focused on density-functional electronic structure  calculations, and will provide a practical introduction to the computer program fhi98md. This program allows calculations for molecules, perfect crystals, defects in crystals, and crystal surfaces for materials as different as semiconductors, simple and transition metals, insulators, etc.  The program code is portable to a variety of platforms, reaching from inexpensive PCs and UNIX workstations to massively parallel supercomputers (Cray T3E).

        Every morning there will be lectures on density-functional theory, the local-density approximation, generalized gradient approximations, ab-initio pseudopotentials, ab initio molecular dynamics, etc. The afternoons will  be devoted to hands-on training with computations of simple physical properties, using the computer code fhi98md. Examples of these calculations may include:

        In addition to the scheduled lectures there will be formal and informal seminars on a variety of research topics by lecturers,  participants and visiting experts.
  TENTATIVE   PROGRAMME ( click here)
  • Density-functional theory as a tool in computational solid state physics and chemistry
  • Numerical methods to solve the Kohn-Sham equation
  • Pseudopotential generation (also for transition metals)
  • FHIMD program development
  • Nonlocal exchange-correlation functionals
  • Self-interaction corrected functionals
  • GW calculations
  • Density functional perturbation theory
  • All-electron versus pseudopotential method
  • Magnetic materials
  • Applications of the method to chemical reactions
  • Ab initio molecular dynamics
  • LIST OF LECTURERS includes


            The Workshop is open to researchers from all countries that are members of the United Nations, UNESCO or IAEA.  One of the main purposes of the Centre is to help researchers from developing countries. However, scientists from developed countries will also be welcome to attend.  As the Workshop will be conducted in English, participants should have a good knowledge of that language.  Applications from graduate students about to finish their PhD, fresh post-docs and young, active faculty members are encouraged.  A background in quantum mechanics and the physics and chemistry of bonding is required. A good knowledge of FORTRAN  is required, and experience with  personal computers under WINDOWS or UNIX could be helpful. All this should be stated clearly in the application.
            For logistic reasons, due to the number of PCs available, the total number of participants in the Workshop is limited to 80 people.

            As a rule, travel and subsistence expenses of the participants are borne by the home institution.  However, some funds are available which permit the Centre to grant a subsistence allowance to a limited number of people from developing countries who will be selected by the Organizers. As scarcity of funds allows travel to be granted only in few exceptional cases, every effort should be made by candidates to secure support for their fares (or at least partial fare) by their home  institute.  Such financial support is available only to those attending the entire Workshop.

             For participants who belong to the Human Capital and Mobility Network "Ab initio (from electronic structure) calculation of complex processes in materials, Psi-k"  there is the possibility to receive financial support for the local as well as for the travel expenses. In case of the Network, a  request should be signed by the node manager.  If you have doubts about the procedure, please contact  P. Kratzer . Financial support will be provided on a first-come first-served basis.

           There is no registration fee for attending the Workshop.

    We note that research groups who plan to use the fhi98md code later for production runs are expected to acquire a software licence. Licences are obtained directly from the Theory Department of the Fritz-Haber-Institut, and will cost about US$ 300.