The MSSC2020 will be a virtual workshop and the morning and the afternoon sessions will be run remotely - 21-25 September 2020

 

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

 

MORNING SESSIONS

 

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

TBA

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 

Tackling Size and Complexity with CRYSTAL
M. Corno

9:45 - 10:30  

How to Model Crystals: Periodic Boundary Conditions 
S. Casassa

The Lattice Dynamical Approach to the Inclusion of Temperature
A. Erba

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

Post-HF techniques and the CRYSCOR project
L. Maschio

 

Dielectric and optical properties of solids 
TBA

  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
L. Daga

11:35 - 12:20  

The Geometry Optimizer in Materials Modeling
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 

 

Basic tutorials 

 
Monday
Tuesday 
Wednesday 
Thursday  Friday

14:00 - 15:45

Geometry input

DLV: visulisation of structures and properties. 
B. Searle

Total energy (Single-point)

Excited states. TD-DFT
L. Bernasconi

Poster Session

MolDraw
M. Corno

Geometry optimisation

Basic modelling of surfaces
  Coffee Break Coffee Break  Coffee Break Coffee Break Coffee Break

16:00 - 18:00

Basis set input & basis set editing

One-electron properties. 

TOPOND: electon densisty analysis

 Poster Session Vibrational frequencies Basic modelling of defects

 

Advanced tutorials 

 
Monday
Tuesday 
Wednesday 
Thursday
Friday 

14:00 - 15:45

Advanced options in geometry optimisation and frequencies calculation

DLV: visulisation of structures and properties. 
B. Searle

Magnetic properties


Excited states. TD-DFT

L. Bernasconi

Poster Session

MolDraw
M. Corno

CRYSTAL in Parallel Mode: Pcrystal vs. MPPcrystal

Dielectric properties
  Coffee Break Coffee Break  Coffee Break Coffee Break Coffee Break

16:00 - 18:00

Advanced options in geometry optimisation and frequencies calculation Magnetic properties  Poster Session CRYSCOR Dielectric properties

Tackling Size and Complexity with CRYSTAL
MCorno