Programme
Monday 14th to Friday 18th September 2015
REGISTRATION
Monday 14th September 2015
8:30 - 8:50 and 10:50 - 11:10 Royal School of Mines (RSM) / Department of Materials
MORNING SESSIONS : RSM - Room G20
Coffee Break: Royal School of Mines (RSM) / Department of Materials - Room G20 | corridor
| Monday 14th | Tuesday 15th | Wednesday 16th | Thursday 17th | Friday 18th | |
|---|---|---|---|---|---|
| 9:00 - 9:55 | Translation symmetry, space groups, Bloch functions, Fermi energy R. Orlando |
Spin polarized solutions. Spin densities and related quantities R. Orlando |
Local defects in crystalline materials G. Mallia |
Localized crystalline orbitals and related quantities L. Bernasconi |
Modeling low-dimensional systems with CRYSTAL: Nanotubes and Fullerenes S. Casassa |
| 9:55 - 10:50 | Hamiltonians and basis sets N. M. Harrison |
Geometry optimisation of solids A. Erba |
One-electron properties F. Corà |
Post-HF techniques and the CRYSCOR project L. Maschio |
TOPOND: topological analysis of the electron charge density of solids S. Casassa |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | Coffee Break | |
| 11:10 - 12:05 | Total energy calculation and SCF convergence tools N. M. Harrison |
Vibrational frequencies calculation and tools for their analysis L. Maschio |
From bulk to surface. Relaxation and reconstruction. A two-periodic system: Graphene. B. Montanari |
CRYSCOR: studied cases R. Martinez-Casado |
Excited states. TD-DFT L. Bernasconi |
| 12:05 - 12:55 | The structure of the CRYSTAL code G. Mallia |
The effect of pressure: equations of state; bulk modulus; elastic constants M. Alfredsson |
CRYSTAL in parallel: replicated and distributed (MPP) data I. Bush |
Dielectric and optical properties of solids A. Erba |
Quantum transport in nanojunctions A. Ferretti |
AFTERNOON SESSIONS : Chemistry/Biochemistry Building
Coffee Break and Poster Session: Department of Chemistry - Chemistry Cafe' (Room 232)
Basic tutorials : Room 311 – Biochemistry Building
| Monday 14th | Tuesday 15th | Wednesday 16th | Thursday 17th | Friday 18th | |
|---|---|---|---|---|---|
| 14:30 - 16:15 |
CRYSTAL input/output. Basic features. Scripts. Geometry input |
DLV: visulisation of structures and properties. Total energy (Single-point) |
13:00 - 15:45 Lunch & Poster Session |
Vibrational frequencies | Nanotube systems |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | ||
| 16:45 - 18:30 | Basis set input & basis set editing | Geometry optimisation | 16:00 ... Self-guided Tour | Basic modelling of surfaces and defects | One-electron properties. TOPOND: electon densisty analysis |
Advanced tutorials : Room 310 – Biochemistry Building
| Monday 14th | Tuesday 15th | Wednesday 16th | Thursday 17th | Friday 18th | |
|---|---|---|---|---|---|
| 14:30 - 16:15 | Magnetic properties | Advanced options in geometry optimisation and frequencies calculation | 13:00 - 15:45 Lunch & Poster Session |
CRYSCOR | Dielectric properties |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | ||
| 16:45 - 18:30 | Magnetic properties | Advanced options in geometry optimisation and frequencies calculation | 16:00 ... Self-guided Tour | CRYSCOR | Dielectric properties |
EVENING
| Monday 14th | Tuesday 15th | Wednesday 16th | Thursday 17th | Friday 18th | |
|---|---|---|---|---|---|
| 19:30 | Social Dinner |