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
A. Erba

Ab initio thermodynamics
E. Ahmad

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
M. Alfredsson

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