Monday 16th to Friday 20th September 2013

 

REGISTRATION

Monday 16th September 2013
8:30 - 8:50 and 10:50 - 11:10 Royal School of Mines (RSM) / Department of Materials

MORNING SESSIONSRSM - Room G04A

Coffee Break : Royal School of Mines (RSM) / Department of Materials - Room G04A | corridor

 

Monday 16th Tuesday 17th Wednesday 18th Thursday 19th Friday 20th

9:00 - 9:55

Translation symmetry, Space groups, Bloch functions, Fermi energy
R. Orlando
The structure of the CRYSTAL code
R. Orlando
From bulk to surface. Relaxation and reconstruction.
B. Montanari
Localized crystalline orbitals and related quantities
C. M. Zicovich
Excited states. TD-DFT
L. Bernasconi

9:55 - 10:50

Hamiltonians and basis sets
N. M. Harrison
CRYSTAL in parallel: replicated and distributed (MPP) data
I. J. Bush
Local defects in crystalline materials
G. Mallia
Vibrational frequencies calculation and tools for their analysis
R. Dovesi
Post-HF techniques and the CRYSCOR project
A. Erba

 

Coffee Break Coffee Break Coffee Break Coffee Break Coffee Break

11:10 - 12:05

Total energy calculation and SCF convergence tools
N. M. Harrison
Geometry optimisation of solids
C. M. Zicovich
One-electron properties
F. Corà
Ab initio Thermodynamics
R. Dovesi
CRYSCOR: studied cases
R. Martinez-Casado

12:05 - 12:55

CRYSTAL input/output.
A. Erba
The effect of pressure: equations of state; bulk modulus; elastic constants
M. Alfredsson
Spin polarized solutions. Spin densities and related quantities
R. Orlando
Dielectric properties. CPHF/CPKS
L. Bernasconi
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 16th Tuesday 17th Wednesday 18th Thursday 19th Friday 20th

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 Basic modelling of defects

Advanced tutorials : Room 310 – Biochemistry Building

 

Monday 16th Tuesday 17th Wednesday 18th Thursday 19th Friday 20th

14:30 - 16:15

Magnetic properties Advanced options in geometry optimisation and frequencies calculation 13:00 - 15:45
Lunch
&
Poster Session
Dielectric proper ties CRYSCOR

 

Coffee Break Coffee Break   Coffee Break Coffee Break

16:45 - 18:30

Magnetic properties Advanced options in geometry optimisation and frequencie s calculation 16:00 ...Self-guided Tour Dielectric properties CRYSCOR

EVENING

 

Monday 16th Tuesday 17th Wednesday 18th Thursday 19th Friday 20th

19:00

 

 

Social Dinner