IUCr 1997 Report - Commission on Charge, Spin and Momentum Densities

The Commission continued to promote the study of electron density distributions in both real and momentum space by bringing together physicists, chemists and crystallographers in conferences, workshops and schools and by initiating and carrying out projects.

Updated information is given in the web page (http://www.tuwien.ac.at/theochem/iucr/csmd.html) which is linked to the IUCr web page. This page contains the members of the Commission, their addresses (including e-mail) and their main activities. Reports and projects will be announced there.

With great sorrow, we learned of the passing away of our member E. N. Maslen in February 1997.

The Commission met during the Sagamore XII conference in Canada. The following topics were discussed: the next Sagamore and Gordon Conferences and the progress of the projects.

Sagamore XII Conference. This conference was held in Waskesiu, Saskatchewan, Canada, 27 July - 1 August 1997, and was organized by B. Robertson. The main topics were Compton scattering, positron annihilation (for Fermi surfaces), X-ray and neutron diffraction or synchrotron radiation in studies of charge, spin and momentum densities. Orbital moments attracted much attention in the field of magnetism. Maximum entropy and multipole refinements were discussed extensively. The systems studied varied from solids (insulators, intermetallics, molecular crystals, transition-metal compounds), to (organic) molecules and proteins and peptides. The conference had traditionally a stronger emphasis on solids and physics than on molecules and chemistry.

DFT 97 Conference. This Conference was held in Vienna, Austria, 2 - 6 September 1997, and was organized by K. Schwarz and co-sponsored by the IUCr. It covered density functional theory from the fundamentals (with a key lecture given by W. Kohn), various forms of functionals to applications on large molecules, solids and materials sciences. Excited states, van der Waals interactions and software developments were further highlights.

Gordon Research Conference. For the first time the next Gordon Conference on Electron Distribution and Chemical Bonding will take place in Europe, namely at Queen's College in Oxford, UK, 30 August - 4 September, 1998. K. Schwarz and C. Lecomte were selected as Chair and Vice-Chair. In this conference, chemistry and molecules will play the more important role, although the interdisciplinary nature of this topic will be stressed. The newly available area detectors are revolutionizing charge density studies and their role in contrast to conventional schemes (image plates) will be discussed.

Five projects are currently being carried out by the Commission. Additional information can be found on the corresponding web page with continuously updated information.

1. Density Matrix (W. Weyrich). A progress report is expected at the Gordon Conference.

2. Fermiology (A. Bansil). This was extensively discussed at the last Sagamore XII meeting.

3. Maximum Entropy (M. Sakata). This is still a heavily discussed topic which will be taken up at the Gordon Conference.

4. Mulitpole Refinement (C. Lecomte). As an inorganic test case Al2O 3(corundum) was chosen and first results were reported at Sagamore XII.

5. Multipole Refinement Program (T. Koritsansky). The program XD has been developed by T. Koritsansky and co-workers under the auspices of the IUCr. An XD User's Meeting was held in Berlin, Germany, 15 - 18 September 1997.

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