MSSC2007 School Programme |
| Sunday 2nd | University Guest House (San Liborio, Via S. Domenico 10) |
| 14.30 - 16.00 | Registration |
| 16.00 - 16.30 | Opening remarks & CRYSTAL06 new features overview (R. Dovesi) |
| 16.30 - 17.45 | Participants self-introduction (one-slide/one-minute presentation) |
| 18.00 | Welcome Party |
Morning Sessions - Aula Avogadro, via P. Giuria 7 (Chemistry Department)
| Monday 3rd | Tuesday 4th | Wednesday 5th | Thursday 6th | Friday 7th | |
| 9.00 - 9.55 | Translation symmetry, Space groups, Bloch functions, Fermi
energy
R. Orlando |
Geometry optimisation of solids
C. M. Zicovich |
Lattice dynamics and thermodynamics with CRYSTAL F. Pascale |
EOS and elastic constants
W. F. Perger |
Local defects in crystalline materials
C. Pisani |
| 9.55 - 10.50 | Hamiltonians and basis sets N. M. Harrison |
One-electron properties
F. Corà |
Vibrational frequencies calculation and tools for their
analysis
Y. Noel |
Phase transitions
M. Catti |
Localized crystalline orbitals and related quantities
C. M. Zicovich |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | Coffee Break | |
| 11.10 - 12.05 | The structure of the CRYSTAL code
C. Roetti |
Spin polarized solutions. Spin densities and related quantities
R. Orlando |
From bulk to surface. Relaxation and reconstruction. Models
and strategies
N. M. Harrison |
Dielectric properties: polarization, dielectric constant M. Rerat |
Post-HF techniques and the CRYSCOR project S. Casassa |
| 12.05 - 12.55 | CRYSTAL input/output. Basic features B. Civalleri |
Total energy calculation and SCF convergence tools
N. M. Harrison |
Models and strategies for metallic systems: bulk and surfaces
K. Doll |
CRYSTAL in parallel: replicated and distributed (MPP) data
I. J. Bush |
Questions from users. Answers and discussion with CRYSTAL's
authors
... |
Afternoon Sessions - Via Giuria 1 (Physics Department)
Basic tutorials
| Monday 3rd | Tuesday 4th | Wednesday 5th | Thursday 6th | Friday 7th | |
| 14.30 - 16.15 | Geometry input & geometry editing | Total energy (Single-point calculation) |
13.00 - 15.45 Lunch & Poster Session |
Vibrational frequencies | Basic modelling of surfaces and defects |
| Break | Break | Break | Break | ||
| 16.45 - 18.30 | Basis set input & basis set editing | Geometry optimisation | 16.00 ...
Guided tour in Turin |
One-electron properties | Basic modelling of defects |
Advanced tutorials
| Monday 3rd | Tuesday 4th | Wednesday 5th | Thursday 6th | Friday 7th | |
| 14.30 - 16.15 | Magnetic properties | Advanced options in geometry optimisation and frequencies calculation |
13.00 - 15.45 Lunch & Poster Session |
Dielectric properties | CRYSCOR |
| Break | Break | Break | Break | ||
| 16.45 - 18.30 | Magnetic properties | Advanced options in geometry optimisation and frequencies calculation | 16.00 ...
Guided tour in Turin |
Dielectric properties | CRYSCOR |
Social events
| Monday 3rd | Tuesday 4th | Wednesday 5th | Thursday 6th | Friday 7th | |
| 20.00 Social Dinner |
19.00-20.30 |