Programme

Begin of the Winter School:	Tuesday, 14 February 2006, 13:00 h
End of the Winter School:	Wednesday, 22 February 2006, 12:30 h

	List of speakers
	Timetable (programme in table form)

Tuesday
13:00 - 14:00	Registration
14:00 - 14:15	Opening Remarks Johannes Grotendorst, NIC, Central Institute for Applied Mathematics, Forschungszentrum Jülich
Chair:	Stefan Blügel
14:15 - 15:15	Ab Initio Electronic Structure Calculations: Status and Challenges Matthias Scheffler, Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin
15:15 - 16:15	Introduction to Hartree-Fock and CI Methods Volker Staemmler, Chair of Theoretical Chemistry, Ruhr-Universität Bochum
16:15 - 16:45	Coffee Break
16:45 - 17:45	Introduction to Density Functional Theory Robert O. Jones, Institute of Solid State Research, Forschungszentrum Jülich
18:00 - 20:00	Reception and Get-Together

Wednesday
Chair:	Dominik Marx
9:00 - 10:00	The Pseudopotential Plane Wave Approach Bernd Meyer, Chair of Theoretical Chemistry, Ruhr-Universität Bochum
10:00 - 11:00	The Full-Potential Linearized Augmented Plane Wave Method Stefan Blügel, Institute of Solid State Research, Forschungszentrum Jülich
11:00 - 11:30	Coffee Break
11:30 - 12:30	Introduction to Parallel Computing Bernd Mohr, NIC, Central Institute for Applied Mathematics, Forschungszentrum Jülich
12:30 - 14:00	Lunch Break
14:00 - 15:00	Parallel Linear Algebra Methods Bernd Körfgen, NIC, Central Institute for Applied Mathematics, Forschungszentrum Jülich
15:00 - 18:00	Practical Session 1: Parallel Linear Algebra

Thursday
Chair:	Bernd Meyer
9:00 - 10:00	The Korringa-Kohn-Rostoker (KKR) Green Function Method I. Electronic Structure of Periodic Systems Phivos Mavropoulos, Institute of Solid State Research, Forschungszentrum Jülich
10:00 - 11:00	Basis Sets, Accuracy, and Calibration in Quantum Chemistry Thomas Müller, NIC, Central Institute for Applied Mathematics, Forschungszentrum Jülich
11:00 - 11:30	Coffee Break
11:30 - 12:30	Molecular Dynamics - Vision and Reality Godehard Sutmann, NIC, Central Institute for Applied Mathematics, Forschungszentrum Jülich
12:30 - 14:00	Lunch Break
Chair:	Johannes Grotendorst
14:00 - 15:00	An Introduction to Ab Initio Molecular Dynamics Simulations Dominik Marx, Chair of Theoretical Chemistry, Ruhr-Universität Bochum
15:00 - 18:00	Practical Session 2: Getting Familiar with the Codes

Friday
Chair:	Godehard Sutmann
9:00 - 10:00	On Exchange-Correlations Functionals (LDA and GGA) Robert O. Jones, Institute of Solid State Research, Forschungszentrum Jülich
10:00 - 11:00	Spin-Polarized DFT Calculations and Magnetism Rudolf Zeller, Institute of Solid State Research, Forschungszentrum Jülich
11:00 - 11:30	Coffee Break
11:30 - 12:30	Surface Phase Diagrams from Ab Initio Thermodynamics Bernd Meyer, Chair of Theoretical Chemistry, Ruhr-Universität Bochum
12:30 - 14:00	Lunch Break
14:00 - 18:00	Practical Session 3: Determining the Structure of Solids, Liquids, and Clusters
18:00 - 20:00	Poster Session (Contributions from Participants) Catered Meal

Saturday
9:00 - 18:00	Practical Session 4: Pick Your Favored Problem and Work on It
12:30 - 14:00	Catered Lunch

Sunday
10:00 - 21:00	Excursion to Cologne with City Tour by Bus, Guided Tour of the Cathedral, and Dinner

Monday
Chair:	Nikos L. Doltsinis
9:00 - 10:00	Beyond Hartree-Fock: MP2 and Coupled Cluster Methods for Large Systems Christof Hättig, Institute of Nanotechnology, Forschungszentrum Karlsruhe
10:00 - 11:00	Non-Collinear Magnetism: Exchange Parameter and TC Gustav Bihlmayer, Institute of Solid State Research, Forschungszentrum Jülich
11:00 - 11:30	Coffee Break
11:30 - 12:30	The Korringa-Kohn-Rostoker (KKR) Green Function Method II. Impurities and Clusters in the Bulk and on Surfaces Peter H. Dederichs, Institute of Solid State Research, Forschungszentrum Jülich
12:30 - 14:00	Lunch Break
14:00 - 18:00	Practical Session 5: Computing Properties of Solids, Liquids, and Clusters

Tuesday
Chair:	Peter H. Dederichs
9:00 - 10:00	Free Energy and Rare Events in Molecular Dynamics Nikos L. Doltsinis, Chair of Theoretical Chemistry, Ruhr-Universität Bochum
10:00 - 11:00	Time-Dependent Density Functional Theory Nikos L. Doltsinis, Chair of Theoretical Chemistry, Ruhr-Universität Bochum
11:00 - 11:30	Coffee Break
11:30 - 12:30	The Optimized Effective Potential Method and LDA + U Stefan Kurth, Theoretical Physics, Freie Universität Berlin
12:30 - 14:00	Lunch Break
14:00 - 18:00	Practical Session 6: Advanced Applications