Programme
16-20 September 2019
REGISTRATION
MONDAY 16 SEPTEMBER 2019
8:45 - 9:00 and 10:30 - 10:50 Royal School of Mines (RSM) / Department of Materials
The programme below is temporary and it may be subject to changes!
MORNING SESSIONS : RSM - Room 1.31
Coffee Break: Royal School of Mines (RSM) / Department of Materials - Room 1.31 | corridor
Monday |
Tuesday |
Wednesday |
Thursday |
Friday |
|
| 9:00 - 9:45 |
Translation symmetry, space groups. Geometry |
Vibrational frequencies calculation and tools for their analysis |
Local defects in crystalline materials |
Ab initio modelling of Metal Organic Framework with CRYSTAL B. Civalleri |
Dielectric and optical properties of solids |
| 9:45 - 10:30 |
How to Model Crystals: Periodic Boundary Conditions |
Quasi-harmonic Approximation: Thermal Effects on Structural and Thermodynamic Properties |
Modeling low-dimensional systems with CRYSTAL: Nanotubes and Fullerenes |
Post-HF techniques and the CRYSCOR project |
Excited states. TD-DFT |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | Coffee Break | |
| 10:50 - 11:35 |
Hamiltonians and basis sets |
From bulk to surface. Relaxation and reconstruction. |
Infrared and Raman Spectra of Solids |
CRYSCOR: studied cases |
Ab initio transport properties and thermoelectric materials |
| 11:35 - 12:20 |
Geometry optimisation of solids |
One-electron properties |
Ab initio thermodynamics |
Van der Waals interactions in the DFT framework |
Quantum transport in nanojunctions |
| 12:20 - 13:05 |
The structure of the CRYSTAL code. CRYSTAL input/output. |
TOPOND: topological analysis of the electron charge density of solids |
The effect of pressure: equations of state; bulk modulus; elastic constants |
CRYSTAL in parallel |
Predictive simulation and materials characterisation |
AFTERNOON SESSIONS : Chemistry/Biochemistry Building
Coffee Break and Poster Session: Department of Chemistry - Chemistry Cafe' (Room 232)
Basic tutorials : Room 311 – Biochemistry Building
Monday |
Tuesday |
Wednesday |
Thursday | Friday | |
|
14:30 - 16:15 |
Geometry input | DLV: visulisation of structures and properties. B. Searle Total energy (Single-point) |
13:05 - 15:45 Lunch & Poster Session |
Geometry optimisation | Basic modelling of surfaces and defects |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | ||
|
16:45 - 18:30 |
Basis set input & basis set editing | One-electron properties. TOPOND: electon densisty analysis | 16:00 ... Self-guided Tour |
Vibrational frequencies | Nanotube systems |
Advanced tutorials : Room 310 – Biochemistry Building
Monday |
Tuesday |
Wednesday |
Thursday |
Friday |
|
|
14:30 - 16:15 |
Advanced options in geometry optimisation and frequencies calculation | Magnetic properties | 13:05 - 15:45 Lunch & Poster Session |
CRYSTAL in Parallel Mode: Pcrystal vs. MPPcrystal | Dielectric properties |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | ||
|
16:45 - 18:30 |
Advanced options in geometry optimisation and frequencies calculation | Magnetic properties | 16:00 ... Self-guided Tour |
CRYSCOR | Dielectric properties |
EVENING
| Monday | Tuesday | Wednesday | Thursday | Friday | |
| 19:00 | Social Dinner |