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

Please help: If you find this conference list useful but you noticed some conference missing, please consider including it here by using the Conference Submission Page. It is free but your support is welcome. You will help others!!!