From chemistry-request@ccl.net Mon Jan 28 08:22:27 1991 Date: Mon, 28 Jan 91 11:56:57 +01 From: "Daniel P. Vercauteren" Subject: SCF Meeting To: chemistry@ccl.net Status: RO ************************************************************************ * * * 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 * * * ************************************************************************ First 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 user group meeting will be extended to allow for more exhaustive and specialized lectures. In preparation of these, introductory courses will be organized during the academic year. The general theme chosen for 1991 is: "Computational Support of Experimentation in Quantum Physics and Chemistry". In addition, two technical weeks will take place, which describe various questions connected to the implementation of physical and chemical methods in computer codes. The program of the whole year is tentatively the following: 1. Introductory Lectures: FUNDP, Namur -------------------------------------- Monday, from 17h00 to 18h30: lecture room CH2 - January 28, 1991: J.P. Vigneron "Introduction to LEED (1)" - February 4, 1991: J.G. Fripiat "Fortran I/O Strategies" - February 11, 1991: J.P. Vigneron "Introduction to LEED (2)" - February 18, 1991: A.A. Lucas "Introduction to STM (1)" - February 25, 1991: A.A. Lucas "Introduction to STM (2)" - March 4, 1991: G. Evrard "Computational Crystallography" - March 11, 1991: Ph. Lambin "Phase Transition (First Order)" - March 18, 1991: D.P. Vercauteren "Computational Crystallography" - March 25, 1991: Ph. Lambin "Phase Transition (Second Order)" 2. Specialized Lectures: FUNDP, Namur ------------------------------------- - R. Car, Geneve-Lausanne ab initio Molecular Dynamics April 24,25,26, 1991: from 16h00 to 18h00 in lecture room CH2 - B. Pickup, Sheffield Propagators Dates to determined - N, Technical Background for Computer Graphics Dates to determined 3. Advanced Lectures: FUNDP, Namur ---------------------------------- May 27, 28, 29, 1991: lecture room CH3 - Ph. Coppens, Buffalo 1. X-Ray Scattering and the Charge Density in Crystals (1 hour) 2. Interpretation of Experimental Charge Densities (1 hour) 3. Beyond Well-Behaved Crystals: the Analysis of the Modulated Structure of Inorganic Superconductors and Organic Conductors (1 hour) 4. Novel Uses of Synchrotron Radiation: Application of Anomalous Scattering to Element-Specific and Valence-Specific Diffraction (1 hour) - P. Marcus, Yorktown Heights A review of Recent Progress in Quantitative LEED Analysis (2 hours - M. Van Hove, Berkeley Structure Determination by LEED: New Methods and Complex Structure (2x 1h30) 4. Fourth SCF User's Group Meeting: FUNDP, Namur ------------------------------------------------ May 30, 31, 1991: lecture room CH3 - A. Aviram, Yorktown Heights Molecular Electronics - G. Benedek, Milan Computational Efforts Required in Surface Dynamics and Calcula- tions of He Scattering Cross Section - J.-L. Bredas, Mons Conductivity of Polymers - G. Ciccotti, Orsay CECAM Approach to Large Scale Computations in Quantum Chemistry and Physics - M. Dupuis, Kingston (NY) STM - S. Fortier, Kingston (Ont) X-Ray Diffraction - C.J. Gilmore, Glasgow Maximum Entropy, Likelihood, and the Crystallography Phase Problem - P. Gros, Zurich Dynamics in Crystallography - S.J. Gurman, Leicester Reverse Monte Carlo Simulations in Diffraction and EXAFS - Ph. Lambin, Namur Surface Inelastic Scattering of Electrons - P. Marcus, Yorktown Heights Ferromagnetic and Antiferromagnetic Phases of Cubic Transition Metals from Solutions of the Khon-Sham Equations - J. Tersoff, Zurich Calculating and Interpreting STM Images - D. Van Dyck, Antwerpen Computational Aspects of Image Interpretation in High-Resolution Electron Microscopy - J.-P. Vigneron, Namur Three-Dimensional Scattering and STM Images 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 Acknowledge-To: --- From chemistry-request@ccl.net Mon Jan 28 17:33:38 1991 Date: Mon, 28 Jan 91 16:22 EST From: Subject: Gaussian Electronic Mailing List To: chemistry@ccl.net Status: RO --------------------------------------------------------------------- Subject: Gaussian Mailing List We at Gaussian have assembled an electronic mailing list for those interested in news regarding the Gaussian system of programs. 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