Programme
The MSSC2020 will be a virtual workshop and the morning and the afternoon sessions will be run remotely - 21-25 September 2020
The programme below is temporary and it may be subject to changes!
MORNING SESSIONS: Lectures
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 |
Investigating polymorphism and hydromorphism with first principle methods. |
| 9:45 - 10:30 |
How to Model Crystals: Periodic Boundary Conditions |
The Lattice Dynamical Approach to the Inclusion of Temperature |
Modeling low-dimensional systems with CRYSTAL: Nanotubes and Fullerenes |
Post-HF techniques and the CRYSCOR project |
Tackling Size and Complexity with CRYSTAL |
| 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 |
The Geometry Optimizer in Materials Modeling |
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
Basic tutorials + Wednesday Lectures
Monday |
Tuesday |
Wednesday |
Thursday | Friday | |
|
14:00 - 15:45 |
Geometry input |
Total energy (Single-point) |
Dielectric and optical properties of solids Excited states. TD-DFT Poster Session |
DLV: visulisation of structures and properties. MolDraw Geometry optimisation |
Basic modelling of surfaces |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | Coffee Break | |
|
16:00 - 18:00 |
Basis set input & basis set editing |
One-electron properties. | Poster Session | Vibrational frequencies | Basic modelling of defects |
Advanced tutorials + Wednesday Lectures
Monday |
Tuesday |
Wednesday |
Thursday |
Friday |
|
|
14:00 - 15:45 |
Advanced options in geometry optimisation and frequencies calculation M. D'Amore |
DLV: visulisation of structures and properties. MolDraw Magnetic properties |
Dielectric and optical properties of solids Excited states. TD-DFT Poster Session |
From single- to multi-wall nanotubes: new frontiers of modeling |
Dielectric properties L. Maschio / P. Restuccia |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | Coffee Break | |
|
16:00 - 18:00 |
Advanced options in geometry optimisation and frequencies calculation M. D'Amore |
Magnetic properties P. Restuccia |
Poster Session | Equation of State A. Erba |
CRYSCOR or TOPOND: electon densisty analysis |