Subject: CAT'96 Satellite, 10-12 June, Barcelona

From: [email-masked] (Josep M. Ricart)
Date: Thu, 28 Mar 1996 09:56:54 +0100 (NFT)

"LARGE SCALE COMPUTATIONS IN CHEMISTRY: APPLICATIONS TO
		 MATERIAL SCIENCE"

	      10, 11 and 12 June 1996
Department of Physical Chemistry
University of Barcelona 
Barcelona, Spain

The organizing committee of the "6TH INTERNATIONAL CONFERENCE
ON THE THEORETICAL ASPECTS OF HETEROGENOUS CATALYSIS", CAT-96,
is pleased to announce the above workshop as a satellite of
CAT-96. The workshop is organized by the Department of Physical
Chemistry of the University of Barcelona and the Department of
Chemistry of the Rovira i Virgili University and it is possible 
thanks to the help of the "Centre de Supercomputacio de Catalunya"
(CESCA).

The workshop will be held at the Physics Faculty of the University
of Barcelona from Monday to Wednesday, June 10-12 1996, immediately
following the CAT-96 Tarragona meeting on June 2 to 7. 

The workshop is addressed to graduate students with a background
in quantum chemistry, condensed matter physics, or other areas
related to material science. The sessions will consist of a series
of talks of about 50 or 20  minutes followed by an open discussion
of about 10 minutes. Active participation of the students is highly 
encouraged.
 
The schedule program for the three days workshop is the following:
 
Monday, 10 

0.- Introduction 

 9:00   P. S. Bagus, University of Barcelona 

1.- Theoretical Approaches

 9:30   E. J. Baerends, Free University of Amsterdam 
	"An Introduction to DFT"

10:30   Coffee Break

11:00   R. Dovesi, University of Torino
	"Introduction to Ab Initio Methods for Periodic Systems"

12:00   O. Gropen, University of Tromso   
	"Introduction to Relativistic Quantum Chemistry"

13:00   Lunch

15:00   U. Wahlgren, University of Stockholm
        "Comparison of DFT and Ab Initio Methods"

16:00   P. S. Bagus, University of Barcelona 
	"New Techniques for Wave Function Analysis"

Tuesday, 11 

2.- Computational Tools For Large Scale Calculations

 9:00   J. Rubio, University of Barcelona
	"Use of Pseudopotentials"

 9:30   A. Marquez, University of Sevilla 
	"Parallel Computation in Chemistry"

10:30   Coffee Break

11:00   R. Dovesi, University of Torino 
	"The Crystal Program For Extended Systems: Hartree-Fock 
         and DFT Schemes with Local Basis Sets"

3.- Visualization Programs

12:00   K. Hermann, Fritz-Haber Institute 
	"Using BALSAC to Build and Analyze Surfaces and Molecules" 

13:00   Lunch

15:00   A. Marquez, University of Sevilla 
	"KGNGRAF"

4.- Applications

16:00   K. Hermann, Fritz-Haber Institute 
	"Adsorbate Binding and Reactions at Surfaces"

17:00   Demonstration of BALSAC and KGNGRAF   

Wednesday, 12 

 9:00   P. S. Bagus, University of Barcelona 
	"Cluster Models for Surfaces and Solids"

10:00   E. J. Baerends, Free University of Amsterdam 
	"Applications of DFT to Surfaces"

11:00   Coffee Break

11:30   F. Illas, University of Barcelona 
	"Magnetic Coupling in Ionic Solids"

12:00   J. M. Ricart, University of Tarragona 
	"Chemisorption on Oxide Surfaces"

12:30   U. Wahlgren, University of Stockholm
	"Transition Metal Surfaces"

5.- Summary 

13:30   Round Table 

Registration Information

There will be no registration fee. The number of students 
at the workshop will be limited to about 60 people.
Participants have to look for its own accommodation but
you can contact us if help and/or advice is needed.
Different options for the meals are available in the
University campus.

Please send this form by fax, mail or e-mail to the following address,

Carmen Sousa
Departament de Quimica Fisica
Universitat de Barcelona
Marti i Franques 1
08028 Barcelona (Spain)
Phone: 34-3-4021229 
Fax: 34-3-4021231 
E-mail: [email-masked]

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