Programme
Monday 19th to Friday 23rd September 2016
REGISTRATION
MONDAY 19TH SEPTEMBER 2016
8:45 - 9:00 and 10:30 - 10:50 Royal School of Mines (RSM) / Department of Materials
MORNING SESSIONS : RSM - Room 1.31
Coffee Break: Royal School of Mines (RSM) / Department of Materials - Room 1.31 | corridor
Monday 19th |
Tuesday 20th |
Wednesday 21st |
Thursday 22nd |
Friday 23rd |
|
| 9:00 - 9:45 | Translation symmetry, space groups, Bloch functions, Fermi energy G. Mallia |
The structure of the CRYSTAL code G. Mallia |
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 |
| 9:45 - 10:30 | Quantum Chemical Methods L. Bernasconi |
Quasi-harmonic Approximation: Thermal Effects on Structural and Thermodynamic Properties |
Ab initio thermodynamics |
Post-HF techniques and the CRYSCOR project L. Maschio |
Dielectric and optical properties of solids L. Bernasconi |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | Coffee Break | |
| 10:50 - 11:35 | Density-functional theory L. Bernasconi |
The effect of pressure: equations of state; bulk modulus; elastic constants |
Vibrational frequencies calculation and tools for their analysis L. Maschio |
CRYSCOR: studied cases R. Martinez-Casado |
Excited states. TD-DFT L. Bernasconi |
| 11:35 - 12:20 | Geometry optimisation of solids A. Erba |
One-electron properties F. Corà |
Infrared and Raman Spectra of Solids L. Maschio |
Dispersion-corrected mean-field electronic structure methods G. Brandenburg |
Molecular electronics - insights from CRYSTAL calculations N. Harrison |
| 12:20 - 13:05 | CRYSTAL input/output. Basic features. Scripts. G. Mallia |
From bulk to surface. Relaxation and reconstruction. A two-periodic system: Graphene. B. Montanari |
CRYSTAL in parallel I. Bush |
TOPOND: topological analysis of the electron charge density of solids S. Casassa |
Predictive simulation and materials characterisation N. Harrison |
AFTERNOON SESSIONS : Chemistry/Biochemistry Building
Coffee Break and Poster Session: Department of Chemistry - Chemistry Cafe' (Room 232)
Basic tutorials : Room 311 – Biochemistry Building
Monday 19th |
Tuesday 20th |
Wednesday 21st |
Thursday 22nd | Friday 23rd | |
|
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 |
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 |
One-electron properties. TOPOND: electon densisty analysis | Basic modelling of surfaces and defects |
Advanced tutorials : Room 310 – Biochemistry Building
Monday 19th |
Tuesday 20th |
Wednesday 21st |
Thursday 22nd |
Friday 23rd |
|
|
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 19th | Tuesday 20th | Wednesday 21st | Thursday 22nd | Friday 23rd | |
| 19:00 | Social Dinner |