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Up Directory CCL 06.02.14 Computational Nanoscience, NIC Winter School 2006, Juelich, Germany
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To: chemistry-request at ccl.net
Date: Sun Oct 23 01:50:25 2005
Subject: 06.02.14 Computational Nanoscience, NIC Winter School 2006, Juelich, Germany
NIC Winter School 2006

Computational Nanoscience: Do It Yourself!

http://www.fz-juelich.de/conference/wscn/

Begin of the Winter School: 	 Tuesday, 14 February 2006, 13:00 h
End of the Winter School: 	Wednesday, 22 February 2006, 12:30 h
Forschungszentrum Juelich
Central Institute for Applied Mathematics
Rotunda

Tuesday
13:00 - 14:00 	Registration

14:00 - 14:15 	Opening Remarks
Richard Wagner / Thomas Lippert

14:15 - 15:15 	Ab initio Electronic Structure Calculations: Status and 
                Challenges
                Matthias Scheffler, Theory Department, Fritz-Haber-
                Institut der Max-Planck-Gesellschaft

15:15 - 16:15 	Introduction to Hartree-Fock and CI Methods
                Volker Staemmler, Theoretical Chemistry, Ruhr-Universitaet
                Bochum

16:15 - 16:45 	Coffee

16:45 - 17:45 	Introduction to Density Functional Theory
                Robert Jones, Institute of Solid State Research, 
                Forschungszentrum Juelich

18:00 - 20:00 	Reception and get-together (ZB-Foyer)
                Thomas Lippert / Richard Wagner


Wednesday
  9:00 - 10:00 	The Pseudo-Potential Plane Wave Approach
                Bernd Meyer, Theoretical Chemistry, Ruhr-Universitaet
                Bochum

10:00 - 11:00 	The FLAPW Method
                Stefan Bluegel, Institute of Solid State Research, 
                Forschungszentrum Juelich

11:00 - 11:30 	Coffee

11:30 - 12:30 	Introduction to Parallel Computing
                Bernd Mohr, Central Institute for Applied Mathematics, 
                Forschungszentrum Juelich

12:30 - 14:00 	Lunch

14:00 - 15:00 	Parallel Linear Algebra Methods
                Bernd Koerfgen, Central Institute for Applied Mathematics, 
                Forschungszentrum Juelich
 
15:00 - 18:00 	Practical Session 1: Parallel Linear Algebra

	        Coffee (ZAM Foyer)


Thursday
  9:00 - 10:00 	The KKR Green Function Method
                Phivos Mavropoulos, Institute of Solid State Research,
                Forschungszentrum Juelich

10:00 - 11:00 	Basis Sets, Accuracy, and Calibration in Quantum Chemistry
                Thomas Mueller, Central Institute for Applied Mathematics, 
                Forschungszentrum Juelich

11:00 - 11:30 	Coffee

11:30 - 12:30 	Molecular Dynamics Simulations
                Godehard Sutmann, Central Institute for Applied 
                Mathematics, Forschungszentrum Juelich

12:30 - 14:00 	Lunch

14:00 - 15:00 	Ab Initio Molecular Dynamics: Car-Parrinello and 
                Born-Oppenheimer
                Dominik Marx, Chair of Theoretical Chemistry, 
                Ruhr-Universitaet Bochum

15:00 - 18:00 	Practical Session 2: Getting Familiar with the Codes 

	Coffee (ZAM Foyer)


Friday
  9:00 - 10:00 	On Exchange Correlations Functionals (LDA and GGA)
                Robert Jones, Institute of Solid State Research, 
                Forschungszentrum Juelich

10:00 - 11:00 	Spin-Polarized DFT Calculations and Magnetism
                Rudolf Zeller, Institute of Solid State Research, 
                Forschungszentrum Juelich

11:00 - 11:30 	Coffee

11:30 - 12:30 	Ab Initio Thermodynamics
                Bernd Meyer, Theoretical Chemistry, Ruhr-Universitaet 
                Bochum
12:30 - 14:00 	Lunch

14:00 - 18:00 	Practical Session 3: Determining the Structure of Solids, 
                Liquids, and Clusters

	Coffee (ZAM Foyer)

18:00 - 20:00 	Poster Session (contribution from participants)


Saturday
  9:00 - 18:00 	Practical Session 4: Pick Your Favored Problem and Work 
                on it

	Catered lunch


Sunday
  9:00 - 18:00 	Excursion


Monday
  9:00 - 10:00 	Beyond Hartree-Fock: MP2 and Coupled Cluster Methods
                Christof Haettig, Institute of Nanotechnology, 
                Forschungszentrum Karlsruhe

10:00 - 11:00 	Non-Collinear Magnetism: Exchange Parameter and Tc
                Gustav Bihlmayer, Institute of Solid State Research,
                Forschungszentrum Juelich

11:00 - 11:30 	Coffee

11:30 - 12:30 	The KKR-GF Method for Impurities and Clusters on Surfaces
                Peter H. Dederichs, Institute of Solid State Research, 
                Forschungszentrum Juelich

12:30 - 14:00 	Lunch

14:00 - 18:00 	Practical Session 5: Computing Properties of Solids, 
                Liquids, and Clusters

	Coffee (ZAM Foyer)


Tuesday
  9:00 - 10:00 	Advanced Sampling via Molecular Dynamics
                Nikos Doltsinis, Theoretical Chemistry, Ruhr-Universitaet 
                Bochum

10:00 - 11:00 	Time-Dependent DFT
                Nikos Doltsinis, Theoretical Chemistry, Ruhr-Universitaet 
                Bochum

11:00 - 11:30 	Coffee

11:30 - 12:30 	Beyond the Local Density Approximation: The Optimized 
                Effective Potential Method and LDA+U
                Stefan Kurth, Theoretical Physics, Freie Universitaet 
                Berlin

12:30 - 14:00 	Lunch

14:00 - 18:00 	Practical Session 6: Applications " la Carte"
	Coffee (ZAM Foyer)


Wednesday
  9:00 - 10:00 	Molecular Dynamics Beyond the Adiabatic Approximation
                Nikos Doltsinis, Theoretical Chemistry, Ruhr-Universitaet 
                Bochum
10:00 - 11:00 	Ab Initio Transport
                Daniel Wortmann, Institute of Solid State Research, 
                Forschungszentrum Juelich

11:00 - 11:30 	Coffee

11:30 - 12:30 	Many-Particle Perturbation Theory: GW and BSE
                rno Schindlmayr, Institute of Solid State Research, 
                Forschungszentrum Juelich

12:30 - 12:45 	Closing Remarks
                Stefan Bluegel / Johannes Grotendorst / Dominik Marx

12:30 - 14:00 	Lunch
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