Psi-k - Ab initio (from electronic structure) calculation of complex processes in materials


Ψk Workshops 1999

  1. MATERIALS UNDER PRESSURE: FROM ICES TO METALS, Daresbury Laboratory (UK) 17-18 December 1998. Organized by Richard Nelmes and Walter Temmerman
    Recent experimental developments on synchrotrons and neutron facilities have led to much improved structural studies of materials under pressure. Simultaneously, more accuracy in the band structure studies of materials have allowed to explore the crystal structure under pressure in greater detail. The aim of this workshop is to increase the dialogue between experimentalists and theoreticians. Provisional Programme List of Participants
  2. Hydrogen Defects in Semiconductors, Exeter April 15-16 1999
    This workshop brings together modellers, experimentalists and industrialists studying hydrogen related phenomena in semiconductors. There is a great deal of interest in the behaviour of hydrogen in these materials. In addition to passivating donors and acceptors, activating other centres which are inert without the presence of hydrogen, enhancing oxygen diffusion, and exhibiting tunnelling phenomena, hydrogen raises fundamental questions about the accuracy and scope of theoretical modelling methods. The workshop will include invited talks from leading researchers in the field. See http://newton.ex.ac.uk/research/theory/jones/hydrogen/ for further details.
  3. Magnetism and Magnetoanisotropy of Surfaces and Interfaces; Riksgränsen, Sweden, May 5-9, 1999. Organised by Lars Nordstrom, Juergen Henk and Olle Eriksson, Uppsala University, Sweden
    This will be a three to four days workshop with focus on longer invited lectures of prominent researchers in the fields of magnetism of surfaces and interfaces. In addition to the more educational part of the workshop there will be a few oral contributions, but most contributions will be presented in poster sessions. The scope of the conference will cover theoretical and experimental aspects of thin film magnetism. Special emphasis will be put on magnetoanisotropy; spin and orbital magnetism; magnetostrictive effects; magneto recording phenomena (magneto optical effect and GMR); effects of temperature; structural effects; interface roughness. For further information see www.fysik4.fysik.uu.se
  4. Catalysis from First Principles, Copenhagen, May 17-19, 1999. Organizers: Jens K. Norskov (Technical University of Denmark, Lyngby, Denmark) , Matthias Scheffler ( Fritz Haber Institut der MPG, Berlin, Germany) and Juergen Haffner (Technical University of Vienna, Austria).
    The objective of the meeting is to review the status of electronic structure and total energy calculations as a basis for an understanding of chemical reactions on solid surfaces. A strong focus will be placed on the prospects of calculational methods becoming a tool in the design of new catalysts. An additional objective in this connection is to bring together researchers from the electronic structure community with researchers from experimental surface science and catalysis from academia and industry. More information on www.fysik.dtu.dk/~helle/catconf.html
  5. Progress in Computational Materials Science, Strasbourg, June 1-4, 1999 (Organizers: Hugues Dreysse and Luc Wille)
    Computer modeling is of importance in materials science in two ways. First, it can be a means of calculating the consequences of basic theories, in which the main goal is to gain a qualitative understanding of trends and relations. Secondly, modeling can also be used as an "experimental" technique, where the aim is to accurately describe a specific material or process. Both approaches are extremely valuable and will be addressed at the proposed meeting. This symposium intends to bring together researchers from a wide range of subfields in computational materials science. The aim is to discuss common trends and problems, but also to produce cross-fertilization between disciplines. The emphasis will be on genuine materials problems, studied in a realistic way, and on systems or processes of actual industrial or technological importance. New algorithms and implementations as well as novel theories are welcome provided they have the potential of applicability to real-world problems. Materials of interest range over metals and semiconductors (as well as their alloys), oxides, polymers, glasses, composites, and biological systems. These may be composed as small clusters or nanoparticles, or may be in bulk form. Of equal relevance are surface and interface phenomena, including multilayers and thin films. Amorphous systems and liquids are also within the scope of this symposium.Phenomena to be covered include: electronic structure and its macroscopic effects; magnetism, particularly in films and multilayers; cluster assembly, cluster deposition, and irradiated solids; mechanical properties, such as fracture, dislocations, stress, etc.; growth and evolution of thin films and other microstructures; thermodynamics and kinetics of phase transformations, including metastable phases and systems far from equilibrium. Particular attention will be given to the following issues: relating the electronic structure of materials to simulation parameters; comparing and contrasting ab-initio and semi-empirical approaches; methods for going beyond the local density and Born-Oppenheimer approximations; addressing the relation between atomic and continuum models; describing algorithms for parallel and other high-performance computers, in particular O(N) methods; new developments in Monte Carlo, molecular dynamics, and other simulation techniques. For more information contact: or see the web-page.
  6. Magnetic Moments of Actinides, Daresbury Laboratory, June 4-5, 1999 (Organizers: Gerrit van der Laan and Walter Temmerman)
    The magnetism of transition metal systems and lanthanide systems is now fairly well understood, where d and f electrons can be described in a delocalized and localized model, respectively. On the other hand, actinide systems do not fit in such a description. The localization of the 5f is in between that of the 3d and 4f and the strong spin-orbit interaction necessitates a relativistic approach. Furthermore, electron correlation effects play a major role in these compounds. Recently, it has become possible to determine element- specific magnetic moments using neutron diffraction and x-ray scattering and absorption. The latter technique makes it even possible to separate the orbital and spin contribution to the total magnetic moment. The results are very interesting but difficult to reproduce with present state-of-art calculations. Not only a very large orbital polarization but also a large magnetic dipole term has been measured in cubic compounds, such as US. This allows for severe testing of the extra terms included in band theory to account for orbital polarization. It is also clear that deeper insight in magnetism can be obtained by studying the unusual behaviour of the actinides. Despite the fact that actinides for health reasons will find less application in technological market products, the understanding of their magnetic and electronic properties will no doubt provide key elements for a general description of electron correlation and relativistic effects. For more information take a look at the web-page or e-mail .
  7. Calculation of Material Properties using Total Energy and Force Methods and ab initio Molecular Dynamics, Trieste, August 9 - 18, 1999. Organized by Peter Kratzer, Joerg Neugebauer and Matthias Scheffler ( Fritz-Haber-Institut, Berlin, Germany) and by Jorge Kohanoff (International Centre for Theoretical Physics, Trieste, Italy)
    The workshop will give an introduction and hands-on training of density functional theory and the pseudopotential / plane-wave method. Accordingly the focus of the workshop will be on practical exercises at a PC or computer terminal. We plan to give both lectures and extensive tutorials on the various aspects of using the plane-wave computer code developed at the Fritz-Haber-Institut. In addition, the participants will get an introduction to various important aspects related to the plane-wave
    total-energy calculations, like the construction of ab initio pseudopotentials, the treatment of excited states, performing molecular dynamics calculations, and other simulation techniques based on the total energies obtained with the plane-wave
    method. Apart from the practical exercises, we will arrange lectures by invited experts which will explain both the basic architecture of the computer code, but will also cover the more fundamental background of density functional theory. For further information, see http://www.fhi-berlin.mpg.de/th/Meetings/trieste.html http://www.ictp.trieste.it/www_users/calendar/cal1999.html . For questions, send e-mail to .
  8. Calculation of Electronic Excitations in Finite and Infinite Systems, CECAM, Lyon, France, 1-3 September 1999 (Organisers: Lucia Reining, Ecole Polytechnique, Palaiseau, France; Angel Rubio, University of Valladolid, Spain; Giovanni Onida, University. of Rome Tor Vergata, Rome, Italy)
    The workshop will be concerned with ab initio calculations of excited electronic states in solids and in finite systems (clusters, molecules, and low-dimensional systems). We plan an informal, relatively small workshop with sufficient time to maximise intense discussion. It will continue, on the line of the workshops held in 1997 and in 1998, in the effort of establishing links between scientists of different communities which are interested in the same topic: the calculation of many body effects in electronic spectra. In particular, in 1999 we aim to bring together researchers coming from the backgrounds of density functional theory, many-body/Green's functions techniques, nuclear physics and quantum chemistry. For further information see http://www.roma2.infn.it/users/onida/w99/index.html
  9. Challenges in predictive descriptions of reaction dynamics and growth properties at surfaces, Lengries, Germany; September 18-23, 1999. Organised by Axel Gross (TU Muenchen, Germany, Gianfranco Pachioni (Universita Milano, Italy) and Thorsten Kluener (FHI Berlin, Germany)
    The last five years have seen a tremendous step forward in the understanding of the interaction of molecules with surfaces. Due to advances in density functional theory algorithms and an increased effort in the dynamical simulation of processes on surfaces the paradigm for simple reactions on surfaces -- the dissociation of hydrogen on metal surfaces -- seems to be understood to a large extent now. The next great challenge is the description of more complex reactions and processes on surfaces. The study of these reactions is important for a wide range of applications as heterogeneous catalysis, corrosion or passivation of surfaces, lubrication, growth properties for building better devices, the hydrogen storage in metals, just to name a few. The first crucial step to investigate reactions theoretically is the evaluation of the potential energy surface on which the reaction takes place. But equally important are dynamical simulations on these potential energy surfaces to actually obtain reaction rates and probabilities. The main goal of this conference is thus to address the questions, what are the relevant degrees of freedom for the treatment of reaction dynamics and growth properties at surfaces, how does one get a reliable description of the interaction potentials, and how should one perform the dynamical simulation of these processes. These research subjects are really multi-disciplinary. This conference should therefore appeal to experts from the fields of surface science, chemistry, biochemistry, material science, and statistics. Although the main focus of this conference rests on theoretical methods, the participation of experimentalists and industrialists is considered to be most important since the detailed information that modern theoretical and experimental tools can give about surface processes allows a close and fruitful collaboration. For further information, see http://www1.physik.tu-muenchen.de/lehrstuehle/T30g/
  10. Workshop on Computational Materials Science, Sardinia September 1999
    This workshop aims to focus on the application of ab initio approaches to the real-life problems posed by experiment and by technologically relevant phenomena. Therefore, the meeting will also cover, without neglecting the first principles "soul", reviews of experimental aspects, and of alternative methods. For example, semiempirical approaches, Monte Carlo simulations, Tight-Binding Molecular Dynamics, with the goal being to show how theory can bridge microscopic aspects with meso- and macroscopic time and length scale. More specifically, a session will be centered on new aspects related to density functional theory in order to give a overview on the last progresses in first principle methods. Applications will be reviewed The talks are also expected to touch on "exotic" aspects described and handled by ab initio methods, but implemented in different approaches, as e.g path integrals. For example: biological systems, photonic crystals, solids under extreme pressure, etc. More "traditional" applications cannot be neglected. Recent advances in surface and interface physics, and in the physics of ferroelectric phase transitions will be discussed. General reviews on simulations and statistical mechanics models applied to material science will be given. Further, one or two experimental talks will be selected among recent advances in fields to be determined later. For more information see the web page or e-mail .