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