Programme

The MSSC2024 will be a hybrid workshop and the morning and the afternoon sessions will be run in-person and on-line - 16-20 September 2024.

 

The programme is temporary and subjected to changes.

MORNING SESSIONS: Lectures


 
Monday  16/9/2024
Tuesday 17/9/2024
Wednesday 18/9/2024
Thursday 19/9/2024
Friday 20/9/2024
9:00 - 9:45

From Molecules to Materials: Periodic Boundary Conditions 
S. Casassa

How to Model Defects and Surfaces
G. Mallia

Electric and Magnetic Fields: Spectroscopy and TDDFT
J. Desmarais

Van der Waals Interactions in the DFT Framework
G. Brandenburg

Strongly Anharmonic Systems with CRYSTAL
M. Calandra
9:45 - 10:30 How to work with localized atomic orbital basis sets. 
B. Civalleri

Moving the Nuclei: Geometry Optimization & Molecular Dynamics
 C. Ribaldone

 Modelling IR and Raman Spectra and Non-Linear Optical Properties
L. Maschio
 

How to Model Metal- Organic Frameworks with CRYSTAL
Lorenzo Donà

Phonon Transport Properties
A. Karttunen
  Coffee Break Coffee Break Coffee Break Coffee Break Coffee Break
10:50 - 11:35 Tackling the Many-Body Problem: the DFT Approach
Stefano Pittalis

Electrons Transport Properties
E. Ascrizzi
Modelling Diffusion Coefficients and Ionic Transport
L. Bonometti

Lattice Dynamics
A. Ferrari

Exploiting Parallel Computing with CRYSTAL
I. Bush

Using Lattice Dynamics to Understand and Predict Bulk Material Properties
M. Ruggiero
11:35 - 12:20

Electronic Structure of Solids: From the Electron Density to the Band Structure and Beyond
F. Corà

Mechanical Response of Materials: Pressure and Elasticity
M. Alfredsson

Spin-Orbit Coupling and  Non-Collinear Magnetism
J. Desmarais

Tackling Size and Structural Complexity with CRYSTAL
M. Corno

Low-Frequency Vibrational Spectroscopy of Molecular Crystal Polymorphs: Experiment and Theory
T. Korter
12:20 - 13:05 Chemical Bonding in Materials: Computational Approaches in CRYSTAL
J. Desmarais		 Predicting Physical Properties of Materials: A Crystallographer Perspective
A. Krawczuk		 Thermodynamics and Thermoelasticity beyond the Harmonic Approximation
A. Erba 
Modelling Phonon-Couplings: Anharmonic Vibrational Spectra
D. Mitoli

GPU-Accelerated Linear Algebra with CRYSTAL
G. Ambrogio
CRYSTAL Applications
R. Martinez-Casado

Predictive simulation and materials characterisation.

Closing remarks.
N. Harrison

AFTERNOON SESSIONS 

 

Basic tutorials 

 
Monday 16/9/2024
Tuesday 17/9/2024
Wednesday 18/9/2024
 Thursday 19/9/2024 Friday 20/9/2024

14:30 - 16:15

CRYSTAL input/output. 
G. Mallia

Geometry input

Basis set input & basis set editing

CRYSTAL VLab
B. Civalleri

Getting Visual: Moldraw
M. Corno

13:05 - 15:45 
Lunch
&
Poster Session

DLV: visulisation of structures and properties. 
B. Searle

Geometry optimisation

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

16:45 - 18:30

Total energy (Single-point)

 One-electron properties. 

 

 Vibrational frequencies Basic modelling of defects

 

Advanced tutorials

 
Monday 16/9/2024
Tuesday 17/9/2024
Wednesday 18/9/2024
Thursday 19/9/2024
Friday 20/9/2024

14:30 - 16:15

Advanced DFT: hybrid functionals, dispersive correction methods
L. Dona'

TOPOND: electon densisty analysis

13:05 - 15:45 
Lunch
&
Poster Session

 

TBA

 TBA
  Coffee Break Coffee Break  Coffee Break Coffee Break Coffee Break

16:45 - 18:30

CRYSTAL VLab
B. Civalleri 

Getting Visual: Moldraw
M. Corno

 Equation of State and mechanical tensor properties
A. Erba		  

 

 TBA

TBA

 

EVENING

  Monday  Tuesday Wednesday Thursday Friday 
19:00     Social Dinner