Monday 14th to Friday 18th September 2015

 

REGISTRATION

Monday 14th September 2015

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 14thTuesday 15thWednesday 16thThursday 17thFriday 18th
9:00 - 9:55 Translation symmetry, space groups, Bloch functions, Fermi energy
R. Orlando		 Spin polarized solutions. Spin densities and related quantities
R. Orlando		 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
9:55 - 10:50 Hamiltonians and basis sets
N. M. Harrison		 Geometry optimisation of solids
A. Erba		 One-electron properties
F. Corà
 Post-HF techniques and the CRYSCOR project
L. Maschio		 TOPOND: topological analysis of the electron charge density of solids
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
L. Maschio		 From bulk to surface. Relaxation and reconstruction. A two-periodic system: Graphene.
B. Montanari		 CRYSCOR: studied cases
R. Martinez-Casado		 Excited states. TD-DFT
L. Bernasconi
12:05 - 12:55 The structure of the CRYSTAL code
G. Mallia		 The effect of pressure: equations of state; bulk modulus; elastic constants
M. Alfredsson		 CRYSTAL in parallel: replicated and distributed (MPP) data
I. Bush		 Dielectric and optical properties of solids
A. Erba		 Quantum transport in nanojunctions
A. Ferretti

 

 

AFTERNOON SESSIONS : Chemistry/Biochemistry Building

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

Basic tutorials : Room 311 – Biochemistry Building

 Monday 14thTuesday 15thWednesday 16thThursday 17thFriday 18th
14:30 - 16:15

CRYSTAL input/output. Basic features. Scripts.
G. Mallia

Geometry input

DLV: visulisation of structures and properties.
B. Searle

Total energy (Single-point)

 13:00 - 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 Basic modelling of surfaces and defects One-electron properties. TOPOND: electon densisty analysis

Advanced tutorials : Room 310 – Biochemistry Building

 Monday 14thTuesday 15thWednesday 16thThursday 17thFriday 18th
14:30 - 16:15 Magnetic properties Advanced options in geometry optimisation and frequencies calculation 13:00 - 15:45

Lunch &
Poster Session		 CRYSCOR Dielectric properties
  Coffee Break Coffee Break Coffee Break Coffee Break
16:45 - 18:30 Magnetic properties Advanced options in geometry optimisation and frequencies calculation 16:00 ... Self-guided Tour CRYSCOR Dielectric properties

 

 

EVENING

 Monday 14thTuesday 15thWednesday 16thThursday 17thFriday 18th
19:30     Social Dinner    

MSSC 2015

Contact

Before contacting us with a question about MSSC2015 please check our Frequently Asked Questions page. If your question is not answered on this page then you can email Dr Giuseppe Mallia