*************************************************************** **** **** **** ESF Programme **** **** **** **** RELATIVISTIC EFFECTS IN HEAVY ELEMENT CHEMISTRY **** **** AND PHYSICS **** **** **** *************************************************************** Newsletter No. 3 (8 Oktober 1993) ______________________________________________________________ Editor: Bernd Hess, hess@rs9.thch.uni-bonn.de Tel. 49-228-732920 FAX 49-228-732251 ______________________________________________________________ The programme 'Relativistic Effects in Heavy-Element Chemistry and Physics' ('REHE') has been initiated by the European Science Foundation in November 1992 and it is expected to run for 5 years, i.e. from 1993 through 1997. The programme is intended to strengthen the in- dicated "field" and to facilitate interactions between European scientists concerned with related topics. The 'Steering Committee' of the programme has at present the following members: E. J. Baerends (Amsterdam) J.P. Desclaux (Grenoble) K. Faegri (Oslo) I.P. Grant (Oxford) B. Hess (Bonn, Vice-Chairman) H. U. Karow (ESF) J. Karwowski (Torun) P. Pyykko (Helsinki, Chairman) K. Schwarz (Vienna) A. Sgamellotti (Perugia). ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ (1) The European Research Conference RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS: Approximate Relativistic Methods in Electronic Structure Calculations DeHaan, Belgium, 10-14 June 1993. The first REHE conference was organized by E.J. Baerends and H. Stoll. About 57 participants from 18 countries attended (A 1, D 18, E 2, F 4, FIN 1, GB 3, GR 1, I 2, ISR 1, KOREA 1, LT 1, N 3, NL 4, NZ 1, PL 6, RF 1, S 3, USA 4). The atmosphere was warm and enthousiastic. It seems that several new collaborative projects were started. The programme consisted of invited lectures and two poster sessions. W.H.E. SCHWARZ analysed the origin and interpretation of relativistic effects and P. PYYKKO" shortly reviewed semiempirical methods. A number of lectures dealt with pseudopotentials, J.P. DAUDEY with an emphasis on inorganic applications at Toulouse, W.C. ERMLER who in particular emphasized core-valence-correlation potentials, U. WAHLGREN discussed applications on mercury compounds and P. SCHWERDTFEGER on gold compounds, M. DOLG critically compared various PP, O. GROPEN and L. SEIJO mainly concentrated on Huzinaga-type potentials and G.B. BACHELET provided a contact with the solid-state PP world. E.J. BAERENDS went through the Amsterdam analysis of relativistic bond-length contractions (or expansions!) and described atomic tests on a new, variational two-component Hamiltonian, bringing the Chang- Pelissier-Durand approach to higher order. Atomic tests only, so far. B. FRICKE reminded the audience of their studies of atomic properties, up to about Z = 184, over two decades ago, and then concentrated on collision systems. N. RO"SCH described their density-functional GTO 'no-pair' or Douglas-Kroll method at various levels ('I - V') and real-world applications, like the influence of various phosphines, PR_3 (R = H, Me, Ph) on the properties of Cl-Au-PR_3. E. ENGEL gave a lucid derivation of various density-functional theories from QED. K. SCHWARZ covered a large number of solid-state problems, from nuclear quadrupole coupling in rutile to complicated (YBCO-like) or slightly less complicated (doped BaBiO_3) high-T_c super- conductor models. A.J. SADLEJ introduced relativistic effects through perturbation theory and found that up to diatomic PbO, the PT was not a problem but missing correlation terms were. J. KARWOWSKI discussed one- component approximations, C.M. MARIAN applications on diatomic molecules, and K.G. DYALL some very recent four-component results on small molecules, with critical comparisons between various levels of approximation (NR/1PT/DK/DHF). W. KUTZELNIGG reviewed the derivation of relativistic Hamiltonians. A-M. MAARTENSSON-PENDRILL solicited calculations on TlF, an important PNC-test. A lot of animated discussion took place in the poster room. To quote just one result, M. KAUPP predicts that HgF_4, with the new oxidation state Hg(IV), should be energetically feasible. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ STEERING COMMITTEE MEETING AT DeHaan The Steering Committee spent Monday afternoon and evening after the conference, evaluating past and planning future activities. The current members are Baerends, Faegri, Desclaux, Grant, Hess (Vice-Chairman), Karwowski, Pyykko" (Chairman), K. Schwarz, and Sgamellotti, two of whom were absent. Dr. Hans U. Karow from ESF participated. Four 1994 workshops and 15 travel scholarships were granted. The workshops are: Title Organizer Place Time ________________________________________________________________ 94/1 Relativistic pseudopotentials J-P Daudey Toulouse 7-9 May 94/2 Parity non-conservation in A-M Maartens- Oxford? ? atoms and molecules son-Pendrill 94/3 Lanthanide and actinide M Dolg Helsinki? < 1 Aug or compounds > 5 Aug 94/4 4-component techniques for I P Grant Oxford? ? atoms and molecules ________________________________________________________________ The two Oxford workshops may take place back-to-back. The next Euroconference , "Relativistic quantum theory of many-electron systems", will be organized in 1995 by K. Faegri and I.P. Grant, probably during the latter half of June. The next dead-lines for travel scholarships will be: 1 January 1994 for scholarships during first half of 1994 and 1 May 1994 for scholarships during the second half of 1994. Please submit the applications to Vice-Chairman Bernd Hess (Bonn). The next Steering Committee meeting is planned for 9 May 1994. Pekka Pyykko" ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ (2) REHE newsletter Please send material >by e/mail< that enables us to fill the following topics in forthcoming newsletters --- C O N F E R E N C E N E W S 'Conference News' (in general they should NOT overrun about 1 page) may be provided by organizers or their scientific secretaries. -- For meetings and workshops supported by ESF the submission of such a report is a m u s t . To facilitate my job the reports should be forwarded to my attention via E-mail. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Workshop of the ESF Programme "RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS: Electronic Structure Methods for Lanthanides and Actinides" Helsinki, Finland, 8-9 August 1994 Chairman: M. Dolg (Stuttgart) Satellite Meeting of "3rd International Conference on f-Elements" Preliminary Programme: The purpose of this Workshop on Electronic Structure Methods for Lanthanides and Actinides is a comparison and evaluation of the methods currently available for calculating the properties of atoms, molecules and solids containing 4f and 5f elements. It is intended to have invited lectures (40 minutes) and short presentations (20 minutes) that are open for application. A poster session and a discussion session will be organized. The number of participants will be restricted to approximately 25. Up to now the following scientists have been invited to give 40' presentations: P. Fulde (Stuttgart) P. Pyykkoe (Helsinki) W. Nieuwpoort (Groningen) N. Roesch (Muenchen) R. M. Pitzer (Columbus) B. Johansson (Uppsala) W. H. E. Schwarz (Siegen) Those who are interested to participate should send the preliminary application form by ordinary mail to: Dr. Michael Dolg before December 22, 1993: after December 22, 1993: Department of Chemistry Institut fuer Theoretische Chemie The Ohio State University Universitaet Stuttgart 120 West 18th Avenue Pfaffenwaldring 55 Columbus, Ohio 43210 70569 Stuttgart USA Germany FAX: (+)01-614-292-1685 FAX: (+)049-711-685-4442 Tel: (+)01-614-292-6183 Tel: (+)049-711-685-4399 or by electronic mail to: mdolg@hydrogen.mps.ohio-state.edu cfat1019@servus.rus.uni-stuttgart.de The second announcement will be published in early 1994. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PRELIMINARY APPLICATION FORM: (Please use block letters !) ================================================================================ I am interested to participate in the Workshop "RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS: Electronic Structure Methods for Lanthanides and Actinides" Helsinki, Finland, 8-9 August 1994 NAME: TITLE: ---------------------------------------------------------------------------- ADRESS: ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- TEL: ---------------------------------------------------------------------------- FAX: ---------------------------------------------------------------------------- E-MAIL: ---------------------------------------------------------------------------- I'm interested in giving a presentation (20 minutes): to present a poster : (Preliminary) title: PLEASE RETURN BY DECEMBER 31, 1993 ================================================================================ --- R E S E A R C H N E W S AND R E L A T E D I N F O R M A T I O N Summaries of recent research or comments to it (up to 1 page), which are of general interest to the 'REHE' community, may be submitted by any colleague also via E-mail to my attention. --- P O S I T I O N S available Post Doctoral Fellowship - University of Auckland The Computational Materials Science and Engineering Research Center has funding for a post doctoral position for a period of two years. Present research is being carried out at the theoretical, numerical modeling and experimental levels on advanced ceramics, new carbon based materials and heavy element chemistry. We seek support in the computation of the properties of molecules, clusters and bulk materials. Applicants should have completed their PhD and have a strong background in theoretical/computational inorganic chemistry, solid state physics or materials science. The emolument is NZ$35,000 per annum, travel assistance is available. For further information on the position please contact : P.Schwerdtfeger, J.S.McFeaters or M.Liddell e-mail: schwerd@ccu1.auckland.ac.nz FAX: (64)-9-3737-422. To apply, submit a resume, relevant reprints and at least three names of referees to: Registrar, Auckland University, Private Bag 92019, Auckland, New Zealand quoting job vacancy number UAC-327. The University has a EEO policy and welcomes applications from all qualified persons. --- P O S I T I O N S sought (3) ADDRESS LIST This newsletter is mailed to all collegues presently in the REHE mailing list and to the participants of the DeHaan Euroconference. If you don't find your name in the list below, please complete the form and send it back per e-mail to hess@rs9.thch.uni-bonn.de >>> PLEASE include TEL, FAX, E-MAIL <<< ================================================================= I am interested in receiving the REHE newsletter NAME ----------------------------------------------------------------- ADDRESS ----------------------------------------------------------------- ----------------------------------------------------------------- TEL ----------------------------------------------------------------- FAX ----------------------------------------------------------------- E-MAIL ----------------------------------------------------------------- MAIN RESEARCH INTERESTS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ * * * * * * * * * * * * * * * * * End of REHE Newsletter No. 3