Subject: Ab initio Modelling in Solid State Chemistry

From: Theoretical Chemistry Group <[email-masked]>
Date: Fri, 17 Mar 2000 19:18:59 +0100

European Summerschool
         AB INITIO MODELLING IN SOLID STATE CHEMISTRY
                     September 16-20, 2000
                        Torino, Italy 
==================================================================
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 Director of the school is Professor Roberto Dovesi 
[email-masked]

A number of scholarships will be available to support students who
have difficulties in financing their participation. 
The total number of participants is limited to 30, and they will 
be selected on the basis of first come first accepted.

Teachers

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

U. Birkenheuer   MPI (Stuttgart) 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
R. Resta         Università di Trieste Italy
V.R. Saunders*   CLRC(Daresbury)  U.K.
A. Savin         Université Pierre et Marie Curie (Paris) France
C.M. Zicovich 
     Wilson      Instituto de Tecnologia Química (Valencia) Spain
W. Weyrich       Universität Konstanz Germany

* To be confirmed

Program

The school will last five days (from Saturday morning to Wednesday
evening). The morning sessions will be devoted to lectures on 
general subjects; in the afternoon, participants will be organized
in small groups (3-5 persons) for seminars and exercises on 
various topics, running the CRYSTAL98 and EMBED programs on 
Pentium PCs. Two levels of tutorials are envisaged, basic and 
advanced.

Topics

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

Outline of the subjects

 1. Introductory lectures: 
    Space groups and point symmetry; 
    Reciprocal space and Bloch functions; 
    Different strategies of solutions in existing ab-initio codes 
    for periodic systems.
 2. Overview of software and hardware problems, parallelization 
    techniques.
 3. The structure of the CRYSTAL98 code: basis set, hamiltonians, 
    accuracy.
 4. Total energy and related quantities: equations of state, 
    solid state reactions, phase transitions.
 5. Density matrix, X-ray structure factors and Compton profiles.
 6. Spin polarized solutions: ferromagnetism, antiferromagnetism 
    and coupling constants. 
 7. Surface chemistry: the slab model, and reactions at the 
    surface.
 8. Different approaches to the defect-in-crystal problem: 
    the cluster and supercell model, the embedded-cluster approach
    and the EMBED program.
 9. Paramagnetic defects and hyperfine interactions.
10. Ferroelectricity and dielectric properties.
11. From Bloch to Wannier functions: the localization problem.
12. Beyond Hartree-Fock: the correlation problem for solids.

Seminars

A.  How to prepare a CRYSTAL input (specification of geometry, 
    choice of a reasonable basis set).
B.  Equation of state of a simple crystal (CaO or NaCl).
C.  Study and discussion of phase transition (CaO from B1 to B2).
D.  How to "read" the wave function: band structure, density of 
    states, population analysis, charge density maps, Mulliken 
    and Bader analysis, ELF, X-ray structure factors.
E.  How to get and to interpret a magnetic solution.
F.  How to generate a surface, and analyze its equilibrium 
    structure and reactivity.
G.  How to investigate a local defect.
H.  How to compare calculated data with EPR and ENDOR data for 
    paramagnetic defects.
I.  How well localized can be Localized Crystalline Orbitals.

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.

http://www.ch.unito.it/ifm/teorica/mssc.html

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, lodging(6 nights, from 15 to 20 September included),
lunch, and coffee breaks for the duration of the school.

It will be assumed that the majority of the students can find 
their own financial sources to cover their expenses. 
A small number of bursaries will, however, be available, so please
inform us if you wish to apply for such support.
Additional information can be obtained from: [email-masked]

Please indicate your interest in participating by returning the 
attached form not later than  
                       May. 1st, 2000.

A second circular will be sent out to those who reply by this date. 

Final registration deadline will be July 1st, 2000.

=================================================================
European School "Ab initio Modeling in Solid State Chemistry"
Application form - Please PRINT and fax to:

MSSC - Daniele Di Modugno - organizing secretary
Dipartimento Chimica IFM - Via Giuria 5, I10125 Italy

FAX +39 011 670 7855

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=================================================================
Theoretical Chemistry Group
University of Torino
Via Giuria 5 - I 10125 Torino
Italy
Phone: 	+39 011 670 7564
Fax:	+39 011 670 7855
E mail 	[email-masked]