Subject: MSSC2003 - Ab initio Modeling in Solid State Chemistry

From: MSSC <[email-masked]>
Date: Wed, 12 Mar 2003 18:39:23 +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 organizes
a Summer School on the ab initio simulation of crystalline and 
defective solids. 

  Ab initio modeling has become an ever-increasing area of interest 
in solid state chemistry and materials science. The software currently
available for the quantum-mechanical study of electronic properties of 
crystalline systems satisfies some requirements that encourage its 
widespread use on the part of a rapidly growing community of 
non-specialized users (material scientists, crystallographers, 
geologists, ...).
To fully exploit the potentialities of these powerful tools, however, 
is not an easy task, and an assisted introduction to their use from 
experts in the field may be beneficial. 

  The MSSC School is addressed to PhD students, Post-Docs and
researchers  
with interests in solid state chemistry, physics, materials science, 
surface science, 
catalysis and provides an overview of the possibilities offered by 
ab initio quantum mechanical techniques when applied to characterize 
solid state materials. 

  In particular, the present MSSC2003 School is intended as an
introduction 
to the use of the new version of the CRYSTAL code, one of the most
popular 
general-purpose programs for the study of crystalline solids, and the 
first which has been distributed publicly. 
Its aim is to give some general information about the fundamental issues 
behind the code, but especially to provide attendants with the practical 
skill for the clever use of the program in their field of interest. 
The new version of CRYSTAL will be used as a reference both in the
morning 
lectures and in the afternoon tutorials.

OUTLINE OF THE TOPICS

* 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 

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 international scientists, including: 
  
R. Orlando, Università del Piemonte Orientale (Alessandria) - Italy
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, Università di Trieste - Italy
N.M. Harrison, CLRC Daresbury Laboratory and Imperial College London -
U.K.
V.R. Saunders, CLRC Daresbury Laboratory - U.K.
A. Savin, Université P. et M. Curie (Paris) - France
C.M. Zicovich Wilson, Univ. Autonoma del Estado de Morelos (Cuernavaca)
- MX
Y. Noel, Université P. et M. Curie (Paris) - France
K. Doll, University of Braunschweig - Germany
M. Llunell, University of Barcelona - Spain
I. de P.R. Moreira, University of Barcelona - Spain

GENERAL INFORMATION 
Participation is restricted to 40 participants. 
The school will be held from September 7th to September 12th at 
the Chemistry Departments of the Torino University. 
Registration is scheduled on Sunday, September 7th at 14.00 at 
the University Guest House.
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. 
Participants will have the opportunity to present posters, 
that will be on display for the whole period and discussed during 
a special session.

PARTICIPATION FEE
The participation fee is 450,00 Euro. 
It includes: 
1. accomodation at the University guest house in shared double room 
   (seven nights, from Saturday 6th to Friday 12th September 2002, 
   included) 
2. lecture and tutorial notes 
3. coffee break (morning) and lunch (from Monday 8th to Friday 12th 
   September 2003) 
4. all social events 

Notes: 
+ Dinner is NOT included. 
+ A limited number of single rooms will be available on request. 
  An additional fee of 120,00 Euro is required. 
+ For non resident attendants the partecipation fee is 250,00 Euro 
  (items 2-3-4 above, included).

For attendants who prefer an independent accomodation, the local 
organizing committee will not take care of hotel reservation. 

FINANCIAL AID
A limited number of grants are available to partially cover 
participation costs (A participation contribution of 70,00 Euro 
is required).
If funds are available, a maximum of 500,00 Euro will be given 
for refunding travel costs to participants from less favourite 
countries. Please note that preference in selecting participants 
will be given to eligible candidates who can guarantee travel 
coverage by their own local sources.
Attendants applying for grants should provide a recommendation 
letter by their supervisor, group leader or a senior scientist.

MSSC2003 HOME PAGE
More detailed information can be found at the MSSC2003 web site, 
which has been completely updated: 
http://www.chimifm.unito.it/teorica/mssc2003

The application form is either enclosed below in text format or 
can be downloaded from the MSSC2003 web site. 
The deadline is May 1st, 2003.

Deadlines and Contact Information:

Submission of application form by fax to +39-011-6707855:   May 1st
Notification of acceptance from the organizing committee:   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

 *********** MSSC2003 - APPLICATION FORM ************* 

Please return this application form before May 1st, 2003, by fax to:
    MSSC2003
    Dip.to di Chimica IFM - University of Torino
    Fax: +39-011-6707855
-----------------------------------------------------------------------------
Name:

Surname:                                              

Gender:   [ ] M   [ ] F           Date of Birth:

Organization:

Position:
[ ] Graduate student                     [ ] PhD student
[ ] Postdoc                              [ ] Professor
[ ] Research scientist                   [ ] Other:

Address:

City:                                    Zip code:

State:                                   Country:

Phone:                                   Fax:

e-mail:

Are you a CRYSTAL user?        [ ] Yes          [ ] No

Current scientific activities:

Latest scientific pubblications (max 3):

[ ] I will present a poster

Request for financial assistance 
(Please provide a recommendation letter by your supervisor, 
group leader or senior scientist)

 + Participation fee:     [ ] Yes      [ ] No
   (A limited number of grants are available to partially cover 
   participation costs (70,00€ of contribution are required).)

 + Travel costs:    [ ] Total    [ ] Partial    [ ] None
   (If funds are available, a maximum of 500,00€ will be given for 
   refunding travel costs to participants from less favourite countries. 
   Please note that preference in selecting participants will be given 
   to eligible candidates who can guarantee travel coverage by their own 
   local sources.)

Applicant's Signature :                                 Date :
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