Subject: MSSC2003 - Ab initio Modeling in Solid State Chemistry

From: MSSC <[email-masked]>
Date: Fri, 10 Jan 2003 17:52:18 +0100

International School of Advanced Study of the University of Torino

       Ab initio Modeling in Solid State Chemistry
                       MSSC2003

     http://www.chimifm.unito.it/teorica/mssc2003

         September 7-12, 2003 - Torino, Italy 

      Director: R. Dovesi, University of Torino

The Theoretical Chemistry Group of the Torino University is organizing 
a new edition of the Summer School on the ab initio simulation of 
crystalline and defective solids. The school is addressed to PhD
students, 
Post-Docs and researchers with interests in solid state chemistry, 
physics, materials science, surface science, catalysis and will provide 
an overview of the possibilities offered by ab initio quantum mechanical 
techniques when applied to characterize solid state materials. 
The new capabilities of  CRYSTAL03 will be illustrated.

Outline of the subjects

+ Introductory lectures:
    - Space groups and point symmetry
    - Reciprocal space and Bloch functions
    - Hamiltonians and Basis sets
+ The structure of the CRYSTAL code: basis set, hamiltonians, accuracy.
+ Total energy and related quantities: equations of state, solid state 
  reactions, phase transitions.
+ Geometry optimization: strategies and techniques.
+ One electron properties: DOS, band structure, charge and spin density
maps, 
  electrostatic potential
+ Localized crystalline orbitals - Wannier Functions.
+ Dielectric properties: dielectric and piezoelectric tensors;
spontaneous 
  polarization through the Berry phase and   Wannier functions.
+ Spin polarized solutions: ferromagnetism and antiferromagnetism, 
  Fermi contact and hyperfine coupling constants. 
+ Surface chemistry and heterogeneous catalysis: models, accuracy and
limitations.
+ Local defects in solids: the observables of interest; the possible
strategies.
+ Post-HF ab initio techniques for crystals

Program

The school will last six days (7-12 September 2003) and will be held 
at the Chemistry Departments of the Torino University. 
The morning sessions will be devoted to lectures by experts. The
afternoons 
will be dedicated to practical sessions. In the tutorials it will be
shown 
how to obtain information concerning various observables using the
CRYSTAL code. 
There will be the possibility to present posters, that will be on
display 
for the whole school and discussed during a special session.

Participation is limited to 40 people. Accommodation will be at the
University 
Guest House, in double rooms.
The total cost of the school is expected to be 500.00 Euro. A small
number of 
bursaries will be available, to cover the participation fee of
researchers from 
less favourite countries.

Teachers

The local staff of the Theoretical Chemistry Group (R. Dovesi, C.
Pisani, 
C. Roetti, P. Ugliengo, S. Casassa, A.M. Ferrari, B. Civalleri, G.
Capecchi, 
F. Lopez, A. Damin, G. Mallia, F. Pascale from Torino University and R.
Orlando 
> from the University of Eastern Piedmont) will be supported by highly
qualified 
European scientists, including:

M. Catti, Università di Milano Bicocca (Milano) - Italy
F. Corà, The Royal Institution (London) - U.K.
Ph. D'Arco, Université P. et M. Curie (Paris) - France
R. Resta, SISSA (Trieste) - Italy
N. M. Harrison, CLRC and Imperial College - U.K.
V. R. Saunders, CLRC Daresbury Laboratory - U.K.
A. Savin, Université P. et M. Curie (Paris) - France
C. M. Zicovich Wilson (Cuernavaca) - Mexico
K. Doll, University of Braunschweig - Germany
Y. Noel, Université P. et M. Curie (Paris) - France
M. Llunell, University of Barcelona - Spain
I.P.R. de Moreira, University of Barcelona - Spain

Deadlines and Contact Information:

II circular and application form: March 15th
Submission of application form:   May 1st
Notification of acceptance:       May 15th
Submission of poster abstracts:   July 15th

E-mail 	[email-masked] 	
Telephone: +39 011 670 7564 	
Fax: +39 011 670 7855

Postal address:	
MSSC2003 - Dipartimento di Chimica IFM
Via Giuria 5 - I 10125 Torino Italy

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