News & Events
Kick Off Meeting
6-10 July 2009
Annual Meeting OakRidge
6-10 April 2010
Annual Meeting UZH
15-17 September 2010
Annual Meeting
11- 19 April 2011
Sinergia project, Kick-off meeting, Zürich, July 6-10 2009
Transfer from Zurich Airport to the Hotel Coronado
Tram number 10 takes you directly from the airport to the stop ‘Milchbuck’; departure about every 15 minutes: the trip takes 20 minutes. Hotel Coronado is just across the street from the tram stop ‘Milchbuck’.
Accommodation and meals:
Accommodation at Hotel Coronado
Breakfast at Hotel Coronado
Schaffhauserstrasse 137
8057 Zürich, Switzerland
+41 44 360 26 26
www.hotel-coronado.ch
Lunch at the University mensa
Dinner Sunday: at Restaurant Zeughauskeller in town Monday to Thursday: free, no special arrangements Friday: closing dinner, to be announced
Program for the meeting
| Sunday, July 5, 2009 | ||
| 18:30 | Participants meet at reception of Hotel Coronado Departure for dinner at Restaurant Zeughauskeller in town | |
| Monday, July 6, 2009 | ||
| 09:00 | Welcome ‘The objective of this proposal is to transform current heuristic approaches to analyzing the total, three-dimensional (3D) diffraction pattern of solid-state materials into a unified, efficient and conceptually revolutionized computational method that capitalizes on (a) advances in synchrotron and neutron physics, (b) a new crystallographic description of disordered structures, (c) progress in modelling molecular and other materials, and (d) new technologies in large-scale computing. The project is a multi-disciplinary and international team effort between the University of Zürich, ETH Zürich and Oak Ridge National Laboratory (ORNL).’ As a preparation for the workshop, please, study the complete research proposal available from Christina, Kim or Hans-Beat. |
Kim Hans-Beat |
| 09:10 | Presentation of participants: everyone introduces her/himself explaining his/her background, reasons for participating in this project and the role she/he is expecting to play in the project. (5 min per person) | All |
| 10:15 | Scattering density and scattered intensity from periodic and aperiodic objects | Hans-Beat |
| 10:45 | Coffee break | |
| 11:15 | periodic objects: Crystals and their symmetries | Hans-Beat |
| 12:15 | Lunch at the Mensa | |
| 13:30 | Aperiodic objects: disordered crystals Challenges to be met by our project | Hans-Beat |
| 14:30 | Presentation of related research: Atomic displacement parameters | Tara |
| 15:00 | Neutron and X-ray scattering experiments as interference phenomena The role of Fourier transformation Reciprocal space and the Ewald construction | Hans-Beat |
| 16:00 | Coffee break | |
| 16:30 | Beginners guide to diffuse scattering Classification of disorder, Qualitative interpretation of diffuse Scattering | Thomas |
| 17:30 | Illustrations of qualitative interpretations | Hans-Beat |
| Tuesday, July 7, 2009 | ||
| 09:00 | Quantitative interpretation of diffuse scattering I | Thomas |
| 10:15 | Limitations of analytical models, an example | Hans-Beat |
| 10:30 | Coffee break | |
| 11:00 | Quantitative interpretation of diffuse scattering II | Thomas |
| 12:00 | Lunch at the Mensa | |
| 13:30 | Monte Carlo and genetic algorithms for the Interpretation of diffuse scattering | Thomas |
| 14:30 | Application of molecular modelling techniques to solid state problems | Kim |
| 15:30 | Global optimization algorithms | Michal |
| 16:00 | Coffee break | |
| 16:30 | Experimental aspects of diffuse scattering measurements | Thomas |
| 17:30 | Topaz: the instrument and research plans -18:00 | Christina |
| Wednesday, July 8, 2009 | ||
| 09:00 | Data structure and data processing at Topaz | Peter |
| 09:45 | Reconstruction of reciprocal space images and their visualization | Dennis |
| 10:30 | Coffee break | |
| 11:00 | Software engineering | Michal |
| 11:30 | Presentation of related research: direct refinement of interatomic occupancy and displacement correlations | Arkadiy |
| 12:00 | Lunch at the Mensa | |
| 13:30 | The Bern software and its application to a case of stacking disorder | Jürg |
| 14:30 | Efforts to install the Bern software at ORNL | Vickie |
| 15:00 | Background to the research proposal : ‘Topological’ space group symmetry, and crystal graphs | Thomas and Hans-Beat |
| 16:00 | Coffee break | |
| 16:30 | Background to the research proposal : | Thomas |
| 16:30 | Background to the research proposal : ‘Topological’ space group symmetry, and crystal graphs, cont’d | Thomas and Hans-Beat |
| 17:00 | Topics that need additional explanations | |
| Thursday, July 9, 2009 | ||
| 09:00 | Discussion: bringing the parts together, General specifications for the computer code to be produced | All |
| 10:30 | Coffee break | |
| 11:00 | Defining a research program for Tara Medium term goals (1.5 y) Short term goals (6 months) Support by ORNL and Zürich | Tara |
| 12:00 | Lunch at the Mensa | |
| 13:30 | Defining a research program for Michal Medium term goals (1.5 y) Short term goals (6 months) Support by ORNL and Zürich | Michal |
| 15:00 | Discussion: defining milestone for the project | All |
| 16:00 | Coffee break | |
| 16:30 | Computing facilities at ORNL and University of Zürich, conditions of use | Peter and Kim |
| 17:30 | Presentation of related research: NaLuF4, a structure for all seasons | Partha |
| Friday, July 10, 2009 | ||
| 09:00 | Business meeting Administration ORNL-Zürich Salaries Matching funds Other sources for funding Computer Time (CSCS) Student programs ?? | Kim |
| 10:30 | Coffee break | |
| 11:00 | Reserve time: - the above program may be too tight, some presentations may require more time - some points may need more intense discussions - some problems might be more profitably discussed in smaller groups | |
| 19:00 | closing dinner, place to be announced | Kim |
Material
Symposium PowerPoint presentations
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Participants
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Institut of Organic Chemistry, University of Zürich |
Department of Chemistry and Biochemistry, University of Bern and Institut of Organic Chemistry, University of Zürich |
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Institut of Organic Chemistry, University of Zürich |
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Institut of Organic Chemistry, University of Zürich |
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| Department of Chemistry and Biochemistry, University of Bern | |
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Oak Ridge National Laboratory |
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Institut of Organic Chemistry, University of Zürich |
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| Oak Ridge National Laboratory | |
University of Wisconsin – Stout |
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| Oak Ridge National Laboratory | |
Laboratorium für Kristallographie, ETHZ |
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| Laboratorium für Kristallographie, ETHZ | |
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| Middle Tennessee State University | |
Institut of Organic Chemistry, University of Zürich |
