17-21 September 2018

REGISTRATION

MONDAY 17 SEPTEMBER 2018

8:45 - 9:00 and 10:30 - 10:50 Royal School of Mines (RSM) / Department of Materials


The programme will be available shortly!

 

MORNING SESSIONS : RSM - Room 1.31

Coffee Break: Royal School of Mines (RSM) / Department of Materials - Room 1.31 | corridor

 
Monday 
Tuesday 
Wednesday 
Thursday
Friday 
9:00 - 9:45

Quantum Chemical Methods
L. Bernasconi

The structure of the CRYSTAL code
G. Mallia

One-electron properties
F. Corà

Localized crystalline orbitals and related quantities
L. Bernasconi

Dielectric and optical properties of solids
L. Bernasconi

9:45 - 10:30  

Density-functional theory
L. Bernasconi

Modeling low-dimensional systems with CRYSTAL: Surfaces, Nanotubes and Fullerenes
A. Ferrari

Vibrational frequencies calculation and tools for their analysis

A. Ferrari

Post-HF techniques and the CRYSCOR project
L. Maschio

 

Excited states. TD-DFT
L. Bernasconi

  Coffee Break Coffee Break Coffee Break Coffee Break Coffee Break
10:50 - 11:35  

How to Model Crystals: Periodic Boundary Conditions
S. Casassa

Local defects in crystalline materials
G. Mallia

Quasi-harmonic Approximation: Thermal Effects on Structural and Thermodynamic Properties

A. Erba

CRYSCOR: studied cases
R. Martinez-Casado

 

Ab initio transport properties and thermoelectric materials
A. Dasmahapatra

11:35 - 12:20  

Geometry optimisation of solids
A. Erba

TOPOND: topological analysis of the electron charge density of solids
S. Casassa

Infrared and Raman Spectra of Solids
L. Maschio

Van der Waals interactions in the DFT framework
G. Brandenburg

Quantum transport in nanojunctions
A. Ferretti

12:20 - 13:05  

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

 

The effect of pressure: equations of state; bulk modulus; elastic constants
M. Alfredsson

 

Ab initio thermodynamics
E. Ahmad

CRYSTAL in parallel
I. Bush

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
Tuesday 
Wednesday 
Thursday  Friday

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
Tuesday 
Wednesday 
Thursday
Friday 

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  Tuesday Wednesday Thursday Friday 
19:00     Social Dinner