Monday 18th to Friday 22nd September 2017

 

REGISTRATION

MONDAY 18TH SEPTEMBER 2017

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 18th
Tuesday 19th
Wednesday 20th
Thursday 21st
Friday 22nd
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

Vibrational frequencies calculation and tools for their analysis
L. Maschio

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

Infrared and Raman Spectra of Solids
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
Ab initio thermodynamics 
E. Ahmad
Dispersion-corrected mean-field electronic structure methods
G. Brandenburg
Quantum transport in nanojunctions
A. Ferretti
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 18th
Tuesday 19th
Wednesday 20th
Thursday 21st Friday 22nd

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 18th
Tuesday 19th
Wednesday 20th
Thursday 21st
Friday 22nd

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 18th Tuesday 19th Wednesday 20th Thursday 21st Friday 22nd
19:00     Social Dinner