From chemistry-request@ccl.net Wed May 15 04:29:05 1991 Date: Wed, 15 May 91 09:31:24 +02 From: "Daniel P. Vercauteren" To: chemistry@ccl.net Status: R ************************************************************************ * * * Educative Session in Large Scale Computation for Quantum * * Physics and Chemistry * * * * Programme Gouvernemental en Technologie de l'Information * * Calcul de Puissance * * * * Facultes Universitaires Notre-Dame de la Paix, Namur, Belgium * * Namur Scientific Computing Facility Center * * J.-M. Andre and J.-P. Vigneron * * * ************************************************************************ Third 1991 Announcement Scientific Program: Quantum physics simulations are one of the most demanding fields for supercomputing power. Ab initio electronic structure, molecu- lar dynamics, geometry optimization of molecules, crystals, sur- faces, or point defects are indeed a vast scientific area, where vectorization and parallel computing are of paramount importance. The session organized under the auspices of the Belgian Policy Programming and The National Fondation for Scientific Research of Belgium in the field of Computational Chemistry and Physics will continue this year, on the basis of the annual Namur-SCF Scientific Computing Facility) meeting. For the fourth time in 1991, this conference will gather belgian scientists interested in the development of computational codes based on the fundamental algorithms of quantum physics and chemistry. Again as last year, the SCF users group meeting will be extended to allow for more exhaustive and specialized lectures. The general theme chosen for 1991 is: "Computational Support of Experimentation in Quantum Physics =========================================================== and Chemistry" ============= 3. Advanced Lectures: FUNDP, Namur ================================== May 27, 28, 29, 1991: lecture room CH3 Monday, May 27, 1991 -------------------- - 09h00 - 10h30 : M. Van Hove (Berkeley) Structure Determination by LEED: New Methods and Complex Structure (Part 1) - 11h00 - 12h30 : Ph. Coppens (Buffalo) Experimental Electron Densities: Background and Applications - 14h30 - 16h00 : M. Van Hove (Berkeley) Structure Determination by LEED: New Methods and Complex Structure (Part 2) Tuesday, May 28, 1991 --------------------- - 10h30 - 12h00 : P. Marcus (Yorktown Heights) The Physical Basis of LEED - 14h30 - 16h00 : Ph. Coppens (Buffalo) Modulated Structures, their Description and their Occurrence in Inorganic Superconductors and in Organic Conductors Wednesday, May 29, 1991 ----------------------- - 10h30 - 12h00 : Ph. Coppens (Buffalo) Synchrotron Radiation and its Applications to the Chemistry of the Solid State - 14h30 - 16h00 : P. Marcus (Yorktown Heights) The Multiple Scattering Theory of LEED 4. Fourth SCF Users Group Meeting: FUNDP, Namur =============================================== May 30, 31, 1991: lecture room CH3 Thursday, May 30, 1991 ---------------------- - 08h30 : Registration - 08h45 : Welcome Address, J.M. Andre and J.P. Vigneron SESSION I - Chairman : J.M. Andre - 09h00 : J.L. Bredas (Mons) Electronic and Optical Properties of Highly Conducting Conjugated Polymers - 09h45 : A. Aviram (Yorktown Heights) Milestones along the Road to Molecular Electronics SESSION II - Chairman : A.A. Lucas - 11h00 : S.J. Gurman (Leicester) Reverse Monte Carlo Simulations in Diffraction and EXAFS - 11h45 : P. Marcus (Yorktown Heights) Magnetic Phases of the Transition Elements SESSION III - Chairman : D.P. Vercauteren - 14h00 : S. Fortier (Kingston, Ontario) Molecular Scene Analysis: a Knowledge-Based Approach to Crystal Structure Determination - 14h45 : C.J. Gilmore (Glasgow) Maximum Entropy, Likelihood, and the Crystallography Phase Problem - 15h30 : P. Gros (Zurich) Dynamics in Crystallography - 16h45 : Posters Session Friday, May 31, 1991 -------------------- SESSION IV - Chairman : J.G. Fripiat - 09h00 : G. Ciccotti (Orsay) CECAM Approach to Large Scale Computations in Quantum Chemistry and Physics - 09h45 : A.R. Conn (Yorktown Heights) Mathematical Methods for Large-Scale Computations in Optimization SESSION V - Chairman : J.P. Vigneron - 11h00 : G. Benedek (Milan) Computational Efforts Required in Surface Dynamics and Calcula- tions of He Scattering Cross Section - 11h45 : Ph. Lambin (Namur) Surface Inelastic Scattering of Electrons SESSION VI - Chairman : A.A. Lucas - 14h00 : D. Van Dyck (Antwerpen) Computational Aspects of Image Interpretation in High-Resolution Electron Microscopy - 14h45 : J. Tersoff (Zurich) Calculating and Interpreting STM Images - 15h30 : J.-P. Vigneron (Namur) Three-Dimensional Scattering and STM Images - 16h45 : Posters Session For further information, please contact: ---------------------------------------- - Prof. J.-M. Andre, Facultes Universitaires Notre-Dame de la Paix (FUNDP), Laboratoire de Chimie Theorique Appliquee (CTA), 61, rue de Bruxelles, B-5000 Namur, Belgium Tel.: +32 (81) 724553, Fax: +32 (81) 230391 E-mail: ANDRE at BNANDP11 - Prof. J.-P. Vigneron, Facultes Universitaires Notre-Dame de la Paix (FUNDP), Laboratoire de Physique du Solide (LPS), 61, rue de Bruxelles, B-5000 Namur, Belgium Tel.: +32 (81) 724711, Fax: +32 (81) 230391 E-mail: VIGNERON at BNANDP11 - Dr. D.P. Vercauteren, Facultes Universitaires Notre-Dame de la Paix (FUNDP), Laboratoire de Chimie Moleculaire Structurale (CMS), 61, rue de Bruxelles, B-5000 Namur, Belgium Tel.: +32 (81) 724550, Fax: +32 (81) 230391 E-mail: VERCAU at BNANDP11 For inscription, please contact: -------------------------------- - Dr. M.-Cl. Andre, Facultes Universitaires Notre-Dame de la Paix (FUNDP), Laboratoire de Chimie Theorique Appliquee (CTA), 61, rue de Bruxelles, B-5000 Namur, Belgium Tel.: +32 (81) 724553, Fax: +32 (81) 230391 E-mail: MCANDRE at BNANDP11 ************************************************************* * * * Send this back to Dr. M.C.Andre: MCANDRE@BNANDP11 * * * * Name ....................................................... * * Address .................................................... * * .................................................... * * .................................................... * * .................................................... * * e-mail ..................................................... * * * * I plan to attend (please indicate) * * < > the Advanced Lectures on May 27-29 * * * * I will attend (please indicate) * * < > the lunch (250 BF) on Monday, May 27 * * < > the lunch (250 BF) on Tuesday, May 28 * * < > the lunch (250 BF) on Wednesday, May 29 * * * * I plan to attend (please indicate) * * < > the Fourth SCF Users Meeting on May 30-31 * * * * I wish to present (please indicate) * * < > a poster on May 30-31 * * Title ........................................... * * ........................................... * * ........................................... * * Authors ......................................... * * ......................................... * * * * I will attend (please indicate) * * < > the lunch (250 BF) on Thursday, May 30 * * < > the lunch (250 BF) on Friday, May 31 * * * * and * * < > need information on how to reach the place * * < > need information on lodging in Namur * * * ************************************************************* Acknowledge-To: From chemistry-request@ccl.net Wed May 15 05:49:44 1991 Date: Wed, 15 May 91 11:11:39 CET From: hd@pc4.th-darmstadt.de(Hagen@OHSTVMA.ACS.OHIO-STATE.EDU Dufner) To: chemistry%ccl.net@DEARN.bitnet Subject: request for ab initio program HONDO Status: R Has anybody some expierence with HONDO or MOTECC ( from M. Dupuis ). +---------------------------------------+-----------------------------------+ | Hagen Dufner | TH Darmstadt, PC I | | | Petersenstr 20 | | Ab initio calculations on Zeolites | 6100 Darmstadt, FRG | | | Phone: (+int) 6151 162798 | | | Fax: (+int) 6151 164298 | +---------------------------------------+-----------------------------------+ | Network : | | | +---------------------------------------------------------------------------+