Subject: AB INITIO MODELLING IN SOLID STATE CHEMISTRY

From: Theoretical Chemistry Group <[email-masked]>
Date: Fri, 02 Jun 2000 18:20:55 +0200

European Summerschool
         AB INITIO MODELLING IN SOLID STATE CHEMISTRY
                     September 16-20, 2000
                        Torino, Italy 
                       [email-masked]                      
        http://www.ch.unito.it/ifm/teorica/mssc.html

                     LAST ANNOUNCEMENT

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.
The school will provide an overview of the possibilities 
offered by ab initio quantum mechanical techniques when 
applied to characterize solid state materials. 
The school is open to 32 participants.

The Director of the school is Professor Roberto Dovesi.

Teachers

The local staff of the Torino Group (R. Dovesi, E. Giamello, 
C. Pisani, C. Roetti, P. Ugliengo, S. Casassa, A. Ferrari, 
Ph. Baranek, B. Civalleri, A. Damin, A. D'Ercole, G. Mallia, 
G. Pinarello from Torino University and M. Causà, R. Orlando 
>from the University of Eastern Piedmont) will be supported 
by highly qualified European scientists, including:

U. Birkenheuer MPI (Dresden)  Germany
M. Catti       Università di Milano Bicocca (Milano)  Italy
F. Corà        The Royal Institution (London) U.K.
Ph. D’Arco     Université Pierre et Marie Curie (Paris) France
N.M. Harrison  CLRC(Daresbury) and Imperial College(London)U.K.
F. Illas       Universitat de Barcelona Spain
A. Lichanot    Universite' de Pau et des Pays de l'Adour France
R. Resta       Università di Trieste Italy
V. R. Saunders CLRC(Daresbury) U.K. - to be confirmed
A. Savin       Université Pierre et Marie Curie (Paris) France
M.D. Towler    Cavendish Lab., University of Cambridge U.K.
C.M. Zicovich  Instituto de Tecnologia Química (Valencia) Spain
W. Weyrich     Universität Konstanz Germany

Program

The school will last five days (from Saturday morning to 
Wednesday evening).
The morning sessions will be devoted to presentations by 
experts in various aspects of the field, which are outlined 
below. 
The afternoons will be dedicated to practical sessions. 
The seminar part will show how to obtain information concerning
various observables using CRYSTAL98, a periodic code which can 
perform Hartree-Fock and DFT calculations for perfect and 
defective systems in a Gaussian basis. 
Two levels of tutorials are envisaged in the afternoon 
sessions, basic and advanced. The choice for the tutorial level
must be indicated in the application form.
 
Location

The school will be held at the Chemistry Departments of the 
Torino University. Accommodation will be at the University 
guest house, in double rooms.

The total price of the school will be 500,000 Italian Lire 
(258.23 Euro). This price includes a registration fee of 
200,000 Italian lire, lecture notes, lodging (6 nights, 
>from 15 to 20 September included), lunch, and coffee breaks 
for the duration of the school. 
Breakfast and dinner are not included.
Additional information can be obtained from: [email-masked]

Application deadline is moved to 

June 10, 2000.

The application form: 
http://www.ch.unito.it/ifm/teorica/modulo.pdf
can be sent by fax or e-mail. 
We will send an acceptation letter by June 15. 
The registration will be effective after we receive the 
payment of the participation fee, following instructions 
included in the acceptance letter. 

Morning Sessions

 1 Translational symmetry, point symmetry and space groups
 2 Translational symmetry: Bloch Functions, Reciprocal Space	
 3 Hamiltonians; HF vs DFT; LDA, GGA, B3LYP			
 4 Basis set, solution techniques and hamiltonian.
 5 The structure of the CRYSTAL code
 6 Total energy, formation energy;  relative stability of phases
 7 Equation of states, effect of pressure, phase transitions, 
   elastic constants.
 8 Density matrix, charge density, X-ray structure factors.
 9 Superexchange in TM compounds; model hamiltonians; 
   cluster and periodic
10 Spin polarized solutions: the supercell approach	
11 Ferroelectric and dielectric properties. From theory to 
   experiment.
12 From bulk to surface. Relaxation and reconstruction.	
13 Surface Chemistry and catalysis:models, and strategies.
14 Local defects in crystalline materials.	
15 Defects: the structure of the EMBED code.	
16 Spin densities and related quantities in paramagnetic 
   defects.
17 Catalysis in 3D: the case of zeolites.
18 Simulation for new chemistry: the case of  W and Mo 
   perovskites.
19 EPR and ENDOR experiments in bulk and at the surface.
20 Monte Carlo calculation and the correlation problem.

Afternoon Sessions

Basic level tutorial

1. Geometry and its visualization. From literature data to the 
   CRYSTAL input; crystallographic tables; loss of symmetry. 
   Manipulation of the cell: creating a supercell (magnetic 
   systems, defects), slabs (surfaces), molecules from the 3D 
   crystal (molecular crystals). 
   Visualization tools interfaced with CRYSTAL.
2. Choice of the basis set for crystalline systems; where to 
   get it; what is important; molecular vs crystalline basis 
   sets; ECP vs all electron; HF and DFT; auxiliary basis set.
3. Total energy and related quantities. SCF convergence tools.
4. Properties and wave function analysis: band structure, 
   density of states, charge and spin density maps, 
   electrostatic potential, X-ray structure factors; 
   Mulliken population analysis (covalent, ionics, metals, 
   molecular crystals, spin polarized systems, surfaces). 

Advanced level tutorials

A. Total energy and Hamiltonian; equation of state of a simple 
   compound (CaO, NaCl); B1-B2 phase transition.
B. Geometry optimization techniques.
C. Adsorption and catalysis: how to create a surface from the 
   bulk; evaluation of the surface energy; relaxation; 
   adsorption (MgO, TiO2).
D. Adsorption and catalysis: zeolites and analogues.
E. Defects: How to calculate the most relevant quantities for a
   defect (vacancies, substitutional impurities, F centres, 
   paramagnetic defects) with CRYSTAL and EMBED.
F. Ferromagnetism; magnetic supercells; 'tricks ' and CRYSTAL 
   input tools: a simple case (NiO, KMnF3).
G. Perovskites and their peculiar properties.
H. Wave-function analysis: AIM, ELF applied to solids.

Evening open discussions

U. Birkenheuer, R. Dovesi, R. Resta, V.R. Saunders, C. Zicovich;
Delocalized (Bloch) and localized (Wannier) crystalline orbitals; 
how to generate them in CRYSTAL; are they useful? 
How well are they localized?

R. Orlando and U. Birkenheuer
Beyond HF: are MP2, IEPA and CEPA possible for solids? 
State of the art at Dresden and Torino.