Monday 15th to Friday 19th September 2014

 

REGISTRATION

Monday 15th September 2014
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 15th Tuesday 16th Wednesday 17th Thursday 18th Friday 19th
9:00 - 9:55 Translation symmetry, Space groups, Bloch functions, Fermi energy
R. Orlando
The structure of the CRYSTAL code
G. Mallia
Spin polarized solutions. Spin densities and related quantities
R. Orlando
From bulk to surface. Relaxation and reconstruction. A two-periodic system: Graphene.
B. Montanari
Localized crystalline orbitals and related quantities
L. Bernasconi
9:55 - 10:50 Hamiltonians and basis sets
N. M. Harrison
 Geometry optimisation of solids
A. Erba
Local defects in crystalline materials
G. Mallia
Nanotubes
S. Casassa
Post-HF techniques and the CRYSCOR project
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
R. Orlando
One-electron properties
F. Corà
Dielectric properties. CPHF/CPKS
A. Erba
Excited states. TD-DFT
L. Bernasconi
12:05 - 12:55 CRYSTAL input/output. Basic features. Scripts
G. Mallia
 CRYSTAL14: an introduction to the new capabilities
R. Orlando 
CRYSTAL in parallel: replicated and distributed (MPP) data
I. Bush
The effect of pressure: equations of state; bulk modulus; elastic constants
M. Alfredsson
Quantum transport in nanojunctions
A. Ferretti

AFTERNOON SESSIONS : Chemistry/Biochemistry Building

Coffee Break: Department of Chemistry - Chemistry Cafe' (Room 232)  

Poster Session: Department of Chemistry - Chemistry Cafe' (Room 232)  

Basic tutorials : Room 311 – Biochemistry 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
Lunch
&
Poster Session
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 ...Self-guided Tour One-electron properties. TOPOND: electon densisty analysis Basic modelling of defects

Advanced tutorials : Room 310 – Biochemistry Building

 

Monday 15th Tuesday 16th Wednesday 17th Thursday 18th Friday 19th
14:30 - 16:15 Magnetic properties Geometry optimisation and
vibrational frequencies calculation
13:00 - 15:45
Lunch
&
Poster Session
Nanotube systems CRYSCOR

 

Coffee Break Coffee Break   Coffee Break Coffee Break
16:45 - 18:30 Magnetic properties Geometry optimisation and
vibrational frequencies calculation
16:00 ...Self-guided Tour Dielectric properties CRYSCOR

EVENING

 

Monday 15th Tuesday 16th Wednesday 17th Thursday 18th Friday 19th
20:30
 
  Social Dinner