Subject: Modeling in Solid State Chemistry 2001

From: Theoretical Chemistry Group <[email-masked]>
Date: Wed, 25 Apr 2001 18:11:45 +0200

============   Application deadline moved from May 1st to May 5th ===========

                           European Summerschool
                 Ab initio Modeling in Solid State Chemistry
                 http://www.ch.unito.it/ifm/teorica/mssc2001 

                                MSSC2001
                    September 11-15, 2001 -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 
and physics, materials science, geochemistry, surface science, catalysis. 
Students will be expected to be familiar with the basic theoretical
apparatus of 
quantum chemistry and solid state physics.

The school will provide an overview of the possibilities offered by ab initio
quantum mechanical techniques when applied to characterize solid state
materials, 
and the capabilities of the new release of the CRYSTAL code, CRYSTAL2001, 
will be also illustrated.

Scientific Committee
C. Pisani, P. D'Arco, N.M. Harrison, R. Resta, G. Rinaudo, V. R. Saunders.

Organizing Committee
C. Roetti, S. Casassa, B. Civalleri, R. Orlando, G. Pinarello.

Teachers
The local staff of the Theoretical chemistry Group (R. Dovesi, C. Pisani, 
C. Roetti, P. Ugliengo, S. Casassa, A. Ferrari, Ph. Baranek, B. Civalleri, 
A. Damin, M. Llunell, G. Mallia, from Torino University and M. Causà, R. 
Orlando, G. Pinarello from the University of Eastern Piedmont) will be 
supported by highly qualified European scientists, including: 
M. von Arnim, I. Bush, M. Catti, F. Corà, Ph. D'Arco, E. Giamello, 
N. M. Harrison, A. Kokalj, G. Pacchioni, R. Resta, C. M. Zicovich Wilson.

Program
The school will be held at the Chemistry Departments of the Torino
University, 
> from Tuesday 11th September,morning, to Saturday, 15th September, afternoon. 
Participation is limited to 40 people. 
Morning sessions will be devoted to presentations by experts in various
aspects of the field, 
which are outlined below. 
Afternoon sessions will be dedicated to tutorials. Tutorials will show how
to obtain 
information concerning various observables using the new release of the
CRYSTAL code.

Outline of the subjects
- Introductory lectures (Space groups and point symmetry; Reciprocal space
and Bloch functions) 
- Hamiltonians: definitions, basic equations, limits, performances. HF,
LDA, GGA; Hybrids (B3LYP). 
- Basis set: LCAO, PW and other options. 
- 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 
- Spin polarized solutions: ferromagnetism, antiferromagnetism and coupling
constants. 
- Dielectric properties and ferroelectricity: definitions; link between
experimental evidence and calculation 
- Surface chemistry and catalysis thereon: models, relevant quantities;
accuracy and limitations. 
- Local defects in solids: the observables of interest; the possible
strategies.
- Spin polarized solutions and spin density related quantities; 
  spin hamiltonian; surface and bulk effects; comparison with EPR and ENDOR
data; 
- CRYSTAL execution techniques: sequential-parallel-MPP
 
Tutorials
- Geometry and its visualization. Visualization tools interfaced with
CRYSTAL. 
- Hamiltonians: RHF, UHF, DF, LDA, GGA: implementation and performances in
the CRYSTAL program. 
- Choice of the basis set for crystalline systems: ECP vs all electron; HF
and DFT; auxiliary basis sets. 
- One electron properties and wave function analysis in direct space 
- Band structure and crystal structure, density of states. 
- Ferromagnetism; magnetic supercells; "tricks" and key-words; a simple
case (NiO or KMnF3). 
- Adsorption and catalysis: : how to create a surface from the bulk,
evaluation of the 
  surface energy; relaxation; adsorption (MgO, TiO2). 
- Defects: How to calculate the most relevant quantities for a defect
(vacancies, 
  substitutional impurities, F centres, paramagnetic defects) with CRYSTAL
and EMBED.
 
Registration
The participation fee is 700 000 Italian Lire (361.6 Euro). It includes: 
- lecture notes; 
- registration fee (200 000 Italian Lire, 103.3 Euro); 
- accomodation in a shared double room at the University guest house from
September 
  10th, evening, to September 16th; morning. 
- lunch, dinner, morning coffee; social events 
A reduced fee of 400 000 Italian Lire is recognized to participants with
independent 
accomodation (see hotels list ). 
 
Bursary
A small number of bursaries will be available to cover the participation fee. 
Participants from overseas less favoured countries may apply for a
contribution 
to travel expenses. Applications should be supported by a curriculum vitae
and 
a presentation by the research supervisor. 
 
Posters
There will be the possibility to present posters. They will be on display
for the 
whole period, and discussed in a special evening session. 
A short abstract will be distributed to all participants. 
 
Deadlines
- Application form:                                     May  5th 2001
- Notification of acceptance or non acceptance:         May 15th 2001
- Payment of the Registration fee:                     June  5th 2001
- Submission of poster abstracts:                      July 15th 2001

Contact Information
Organizing secretary: D. Di Modugno
E-mail [email-masked] Telephone: +39 011 670 7561  Fax:+39 011 670 7855
Mail address: MSSC2001 - Dipartimento di Chimica IFM
              Via Giuria 5 - I 10125 Torino Italy