Subject: MSSC2002 - Modeling in Solid State Chemistry

From: "Mssc Mssc" <[email-masked]>
Date: Mon, 21 Jan 2002 18:10:15 +0100

European Summerschool
                   Ab initio Modeling in Solid State Chemistry
                                 MSSC2002

                   http://www.chimifm.unito.it/teorica/mssc2002

                       September 8-13, 2002 -Torino, Italy 
                    Director: R. Dovesi, University of Torino

The Theoretical Chemistry Group of the Torino University is organizing
a Summer School on the ab initio simulation of crystalline and 
defective solids.
The school is addressed to PhD students 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 the CRYSTAL code 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, spontaneous polarization.
* 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.
* Localized crystalline orbitals - Wannier Functions.
* Post-HF ab initio techniques for crystals.

Teachers

The local staff of the Theoretical Chemistry Group (R. Dovesi, 
C. Pisani, C. Roetti, P. Ugliengo, S. Casassa, A. Ferrari, B. Civalleri,
F. Lopez, I.P.R. de Moreira, Y. Noel, M. Busso, 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
E. Giamello, Dipartimento Chimica IFM (Torino) - 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

Program

The school will last six days (8-13 September 2002) 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 450.00 Euro. 
A small number of bursaries will be available, to cover the 
participation fee of researchers from less favourite countries.

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 7561           Fax:+39 011 670 7855

Postal address: 
MSSC2002
Dipartimento di Chimica IFM
Via Giuria, 5
I-10125 Torino, Italy