16-20 September 2019

REGISTRATION

MONDAY 16 SEPTEMBER 2019

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


The programme below is temporary and it may be subject to changes!

 

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

Translation symmetry, space groups. Geometry
G. Mallia

Vibrational frequencies calculation and tools for their analysis
A. Ferrari

 

Local defects in crystalline materials 
G. Mallia

Ab initio modelling of Metal Organic Framework with CRYSTAL 
B. Civalleri 

Dielectric and optical properties of solids
L. Bernasconi

9:45 - 10:30  

How to Model Crystals: Periodic Boundary Conditions 
S. Casassa

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

Modeling low-dimensional systems with CRYSTAL: Nanotubes and Fullerenes
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  

Hamiltonians and basis sets
K. Doll

From bulk to surface. Relaxation and reconstruction.
K. Doll

Infrared and Raman Spectra of Solids
L. Maschio

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

One-electron properties
F. Corà

Ab initio thermodynamics
E. Ahmad

Van der Waals interactions in the DFT framework
G. Brandenburg

Quantum transport in nanojunctions
A. Ferretti

12:20 - 13:05  

The structure of the CRYSTAL code. CRYSTAL input/output. 
G. Mallia 

 

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

 

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

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
Geometry optimisation Basic modelling of surfaces and defects
  Coffee Break Coffee Break   Coffee Break Coffee Break

16:45 - 18:30

Basis set input & basis set editing One-electron properties. TOPOND: electon densisty analysis 16:00 ...
Self-guided Tour
Vibrational frequencies Nanotube systems

 

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    

MSSC2019

Contact

Contact Details

Before contacting us with a question about MSSC2019 please check our Frequently Asked Questions page. If your question is not answered on this page then you can email Dr Giuseppe Mallia