Subject: EEC summer school

From: <[email-masked]>
Date: Fri, 27 Jan 1995 13:44:41 +0100

Human Capital and Mobility Network

       DEVELOPMENTS AND APPLICATIONS OF THE HARTREE-FOCK METHOD
                      IN MATERIALS SCIENCE

Network School

Hartree-Fock Theory of the Electronic Structure of Solids

17-27 September 1995,  Villa Gualino, Torino, Italy

Organizing Committee :
Prof. R. Dovesi (Torino, Italy)	   Prof. P. D'Arco (Paris)
Dr.V.R. Saunders (Daresbury, UK)   Prof. W. Weyrich (Konstanz,Germany)

AIM

The aim of the school is to give the theoretical background to the
Hartree-Fock method for the calculation of the electronic
structure in periodic systems, together with practical instruction
in the use of this technique. The target audience consists of
postgraduate and postdoctoral chemists and physicists. The number
of students will be limited to 35.

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, where examples
are worked through in detail, and relevant software demonstrated.
The practical sessions will make use of on-site workstations, and
other computers (CRAY YMP, CRAY C90, CRAY T3D) both within the
University of Torino, and beyond (for example, specialist
massively-parallel hardware in Bologna, Edinburgh and Daresbury).

THE MORNING SESSION

The topics for the morning sessions are as follows:

- Crystalline geometry and symmetry. To include an explanation of
  space group notation.
- Reciprocal Space. To include a discussion of Bloch's theorem and
  periodic boundary conditions.
- Hartree-Fock theory under periodic boundary conditions. To
  include sampling of reciprocal space and the determination of
  the Fermi energy.
- The treatment of exchange terms.
  The treatment of coulomb terms.
- Selection and optimization of basis sets.
- The exploitation of point and translational symmetry.
- Direct versus orthodox implementations of the theory.
- Implementation on parallel computers.
- The Unrestricted Hartree-Fock scheme.
- A posteriori correlation to the Hartree-Fock energy.
- Implementation of a periodic LCAO density-functional scheme.
- Defects and surfaces: supercell, embedded cluster and saturated
  cluster techniques.
- The topological analysis of the electron density distribution.
- Electron momentum distributions, Compton scattering experiments.
- The calculation of X-ray structure factors.
- The electrostatic potential and related quantities.
- Elastic properties and phonons.
- Crystal response theory - the dielectric tensor.
- The simulation of the effect of pressure.
- The simulation of the effect of temperature.
- Neutron scattering experiments.
- Magnetic properties: experiments and calculations.

THE AFTERNOON SESSION

The afternoon sessions will consist largely of investigations and
problem-solving exercises, often requiring that the student has
access to state-of-the-art software. The CRYSTAL95 and two DF
codes (PW and LAPW) will be available for use. The general aim is
to broaden and deepen the knowledge imparted in the morning
sessions. These exercises will be carried out under the
supervision of the lecturers. Some typical examples follow:

- The convergence of lattice sums in direct space.
- Integration in reciprocal space.
- Understanding crystal structure and symmetry via a graphical
  user interface.
- The graphical display of crystalline properties.
- Basis set optimization.
- Calculation of the bulk modulus of a simple crystal.
- Hartree-Fock versus Density Functional calculations.
- Matrix diagonalization techniques - a cross comparison.
- The calculation and interpretation of Compton profiles in a
  simple ionic crystal.
- The topological analysis of the charge density of a simple
  molecular crystal.
- The interpretation of the density of states in a transition
  metal oxide.
- Can Hartree-Fock eigenvalues be used to interpret experimental
  spectra?
- The calculation of X-ray structure factors for a simple system
  and comparison with experiment.

LECTURERS

E. Apra' 		N.M. Harrison		M. Rasetti
T. Asthalter         	M. Leslie		R. Resta
M. Catti             	A. Lichanot           	C. Roetti
M. Causa'           	W. C. Mackrodt          V.R. Saunders
A. Dal Corso 		J.P. Malrieu 		K. Schwarz
P. D'Arco            	R. Orlando            	M.D. Towler
R. Dovesi            	F. Parmigiani         	P. Ugliengo
J.B. Forsyth         	U. Pietsch     		D. Viterbo
C. Gatti 		C. Pisani		W. Weyrich

Additional information can be obtained from:

EEC School 1995 - Prof. Roberto Dovesi
Theoretical Chemistry Group  -University of Torino
Via Giuria 5 - I 10125 - Torino - Italy

Phone: +39-11-6707564	FAX: +39-11-6707855
e-mail: [email-masked]

LOCATION

The school will be held at Villa Gualino, a conference centre
located in a picturesque park on a hill overlooking Torino and the
river Po. Villa Gualino is a few minutes from the historic centre
of Torino. Public transport facilities connect the city with the
international airport (Caselle).

The cost of the school will be 1.600.000 Italian lire (single
room) and 1.350.000 (double room) for university researchers, and
2.400.000 for others.

The total fee for the summer school includes food, lodging and a
small tuition fee. It is assumed that the majority of students can
find their own financial source to cover expenses, but a small
number of bursaries will be available. Please inform us if you
wish to apply for such support. It would be wise to investigate
other possible means of covering expenses however, since the
number of such applications is certain to be much larger than the
number of available bursaries.

The number of students will be limited to around 35. Participation
cannot therefore be guaranteed for all applicants. Please indicate
your interest by returning the attached form no later than
February 15th, 1995.
A second circular will be sent out to those who reply by this
date.

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