|
MSSC2008 School Programme |
REGISTRATION
|
Monday 15th |
|
|
8:30 - 8:50 |
Lecture Theatre C - Chemistry RCS |
|
10:50 - 11:10 |
Room 232 ( UG Common Room ) - Chemistry Building |
MORNING SESSIONS : Lecture Theatre C - Chemistry RCS
Coffee Break : Room 232 ( UG Common Room ) – Chemistry Building
|
|
Monday 15th |
Tuesday 16th |
Wednesday 17th |
Thursday 18th |
Friday 19th |
|
9:00 - 9:55 |
Translation symmetry, Space groups, Bloch functions, Fermi energy R. Orlando |
Geometry optimisation of solids C. M. Zicovich |
Vibrational frequencies calculation and tools for their analysis R. Dovesi |
The effect of pressure: equations of state; bulk modulus M. Alfredsson |
Local defects in crystalline materials G. Mallia |
|
9:55 - 10:50 |
Hamiltonians and basis sets N. M. Harrison |
One-electron properties F. Corà |
Ab initio Thermodynamics L. M. Liborio |
Elastic constants W. Perger |
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 A. Wander |
Dielectric properties. CPHF/CPKS M. Ferrero |
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 surface K. Doll |
CRYSTAL in parallel: replicated and distributed (MPP) data I. J. Bush |
Quantum transport in nanojunctions A. Ferretti |
AFTERNOON SESSIONS
Basic tutorials : Room 135 – Chemistry Building
Coffee Break and Poster Session : Room 232 ( UG Common Room ) – Chemistry Building
|
|
Monday 15th |
Tuesday 16th |
Wednesday 17th |
Thursday 18th |
Friday 19th |
|
14:30 - 16:15 |
Geometry input & geometry editing |
Total energy (Single-point calculation) |
13:00 - 15:45 |
Vibrational frequencies |
Basic modelling of surfaces and defects |
|
|
Coffee Break |
Coffee Break |
|
Coffee Break |
Coffee Break |
|
16:45 - 18:30 |
Basis set input & basis set editing |
Geometry optimisation |
16:00 ... |
One-electron properties |
Basic modelling of defects |
Advanced tutorials : Room 232 A – Chemistry Building
Coffee Break and Poster Session : Room 232 ( UG Common Room ) – Chemistry Building
|
|
Monday 15th |
Tuesday 16th |
Wednesday 17th |
Thursday 18th |
Friday 19th |
|
14:30 - 16:15 |
Magnetic properties |
Advanced options in geometry optimisation and frequencies calculation |
13:00 - 15:45 |
Dielectric properties |
CRYSCOR |
|
|
Coffee Break |
Coffee Break |
|
Coffee Break |
Coffee Break |
|
16:45 - 18:30 |
Magnetic properties |
Advanced options in geometry optimisation and frequencies calculation |
16:00 ... |
Dielectric properties |
CRYSCOR |
SOCIAL EVENTS
|
|
Monday 15th |
Tuesday 16th |
Wednesday 17th |
Thursday 18th |
Friday 19th |
|
|
|
|
20:00 |
|
|