*************************************************************** **** **** **** ESF Programme **** **** **** **** RELATIVISTIC EFFECTS IN HEAVY ELEMENT CHEMISTRY **** **** AND PHYSICS **** **** **** *************************************************************** Newsletter No. 5 (10 February 1994) ______________________________________________________________ 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). ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ --- E D I T O R I A L I want to establish now a regular schedule for the REHE newsletter. This requires, however, that you send material for the following subsections to my attention, hess@rs9.thch.uni-bonn.de The newsletter should be sent out every second month around the 10th day of the month. Contributions should arrive in Bonn until the end of the preceding month. The next newsletter (#6) is scheduled for Beginning of April, 1994. Please send your contributions until End of March 1994. Please send material >by e/mail< that enables us to fill the following topics in forthcoming newsletters ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ --- F E L L O W S H I P S In the framework of the REHE programme, there is support available for visits of doctoral students and also for senior scientists at institutions in a foreign partner country. This support covers visits lasting 2-4 months which will give the holders time to acclimatize to the methods used in the host laboratory as well as short visits of only a few days. Please send a short application detailing the project, the names of the scientists involved and the aproximate date and duration of the visit to either Pekka Pyykko or Bernd Hess. Please supply a budget covering travel cost, accomodation and an allowance for meals that indicates how much is requested from ESF. As a rule, the steering committee will decide on the applications on occation of the meeting at Toulouse in May. Applications for visits that require decision in the interim time between steering committee meetings may still be handled by means of consultation within the steering group. Nineteen fellowships were granted in 1993, and we request all those applicants who have not yet sent their report about their projects to do so at their earliest convenience. Please send a copy of the report to my attention in a form that is suitable for immediate publication in the newsletter, i.e. >>by e-mail to hess@rs9.thch.uni-bonn.de<< >>> Please don't forget to mention the support by REHE in the <<< >>> acknowledgement of your papers. <<< ================================================================================ --- 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 preferrably by E-mail to my attention. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ [communicated by W.H.E Schwarz] Andrzej Rutkowski from Olsztyn has visited Eugen Schwarz in Siegen for about one and a half months. Here is a short report on our work. In order to achieve deeper insight into the effects of relativity on the chemical properties of molecules, we calculate and analyze the relativistic corrections in the framework of Direct Relativistic Perturbation Theory. The nonrelativistic energy levels are often degenerate (or quasidegenerate), especially for excited states and in the united atom and separated atoms limits. At such points the energy is not analytic in the two perturbation parameters, namely the finestructure constant and the internuclear distance. In the neighbourhood the perturbation expansion exists, but the higher order coefficients become very big and the radius of convergence is very small. Motivated by this problem, we have applied the methodology of Lindgren and Morrison (Atomic Many Body Theory, Springer 1982). We have developed the generalized Bloch equation for the wave operator Omega. Omega reproduces the Dirac solution from the projection of the upper component of the Dirac eigenfunction onto the nonrelativistic model space. Using Omega, an exact effective relativistic Hamiltonian may be constructed in the model space of nonrelativistic degenerate or near-degenerate states. The generalized Bloch equation can be broken up into different orders of the interaction between the nonrelativistic model space and the relativistic complete space. It is being solved in the same perturbative manner as in the case of nondegenerate perturbation theory for the (H2)+ system. We are grateful to the ESF for a travel grant and to Dr. Franke from Bochum for discussions and the communication of some numerical data for checking our code. ================================================================================ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ [communicated by W. Kutzelnigg] Relativistic Hartree-Fock theory in terms of 'direct perturbation theory' has been implemented and has been applied successfully to both atoms and molecules. The theory as well as some applications were presented at the symposium in honour of Wim Nieuwpoort in October 1993 in Groningen and will be published in the proceedings of this Symposium: W.Kutzelnigg, R.Franke, O.Ottschofski, W.Klopper Relativistic Hartree-Fock based on direct perturtbation theory. in ' New callenges in Computational Quantum Chemistry' P.C.J.Aerts, P.S.Bagus and R.Broer ed.,1994 ================================================================================ --- 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. Also please send information about conferences that might be of interest for the members of the REHE community. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ [communicated by M. Dolg] 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 "2nd International Conference on f-Elements" Helsinki, Finland, 1-5 August 1994 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. The following scientists have agreed to give presentations: C. Froese-Fischer (Nashville) P. Fulde (Stuttgart) J. Hinze (Bielefeld) B. Johansson (Uppsala) U. Kaldor (Tel Aviv) G. Liu (Argonne) G. L. Malli (Burnaby) A. K. Mohanty (Kingston) W. C. Nieuwpoort (Groningen) R. M. Pitzer (Columbus) P. Pyykkoe (Helsinki) M. F. Reid (Christchurch) M. Richter (Dresden) N. Roesch (Muenchen) Z. Rudzikas (Vilnius) W. H. E. Schwarz (Siegen) A. M. Simas (Recife) M. Dolg (Stuttgart) A poster session will be organized. Those who are interested to participate should contact M. Dolg, Institut fuer Theoretische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany, e-mail: mdolg@hydrogen.mps.ohio-state.edu cfat1019@servus.rus.uni-stuttgart.de ================================================================================ --- P O S I T I O N S available ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ [communicated by W.C.Nieuwpoort] Want to get away for a while? Try Groningen!. I have enough HCM money left to support a six months stay (or shorter) for research related (preferably) to relativistic ab initio computations:theory,algoritms, applications of our program MOLFDIR,program improvements, etc. For more information contact me at . Wim Nieuwpoort. ================================================================================ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ [communicated by M. Dolg] Positions for a Post Doc and a PhD student (physics) are currently available at the Max-Planck-Institut fuer Physik komplexer Systeme, Dresden or Aussenstelle Stuttgart, Director Prof. P. Fulde. The research will be in the field of electronic structure calculations for lanthanide and actinide compounds. Applicants should have a good background in quantum chemistry or solid state physics. For further information please contact: M. Dolg, Max-Planck-Institut fuer Physik komplexer Systeme, Aussenstelle Stuttgart, Heisenbergstr. 1, D-70569 Stuttgart, Germany, phone: (+49) (0)711/689-1581 or (+49) (0)711/685-4399 fax: (+49) (0)711/689-1582 or (+49) (0)711-685-4442 e-mail: cfat1019@servus.rus.uni-stuttgart.de ================================================================================ --- P O S I T I O N S sought [no material for this section in the current newsletter] ================================================================================ --- ADDRESS LIST This newsletter is mailed to all collegues presently in the REHE mailing list. 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. 5