The MSSC2026 will be a hybrid workshop and the morning and the afternoon sessions will be run in-person and on-line - 14-18 September 2026.

 

The programme is temporary and subjected to changes.

REGISTRATION (only in-person mode): Chemistry Building - Room 231

MONDAY 16 SEPTEMBER 2026
8:45 - 9:00 and 10:30 - 10:50

 

MORNING SESSIONS   

Lectures: Chemistry Building - Room 231

Coffee Break: Department of Chemistry - Chemistry Cafe' (Room 231 and 232)

 
Monday  14/9/2026
Tuesday 15/9/2026
Wednesday 16/9/2026
Thursday 17/9/2026
Friday 18/9/2026
9:00 - 9:45

Opening remarks
A. Erba 

How to Model Defects and Surfaces
G. Mallia

DFTP
J. Desmarais

Excitons
M.A. Garcia-Blazquez

TBA

Janus 2D materials
A. De Sarkar
9:45 - 10:30

Tackling the Many-Body Problem: the DFT Approach
S. Pittalis

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

 Magnetism
S. Pittalis
 

TBA

Thermodynamics and Thermoelasticity beyond the Harmonic Approximation
A. Erba 
  Coffee Break Coffee Break Coffee Break Coffee Break Coffee Break
10:50 - 11:35 How to work with localized atomic orbital basis sets. 
B. Civalleri

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

 

Harmonic Phonons
D. Mitoli

 

TBA

Spin-Orbit Coupling and  Non-Collinear Magnetism
J. Desmarais
11:35 - 12:20

From Molecules to Materials: Periodic Boundary Conditions 
S. Casassa

Mechanical Response of Materials: Pressure and Elasticity
M. Alfredsson

Thermodynamics with CRYSTAL 
A. Erba 

Exploiting Parallel Computing with CRYSTAL
I. Bush

How to Model Metal- Organic Frameworks with CRYSTAL
L. Donà
12:20 - 13:05

Hybrids
G. Ambrogio

NEB
C. Ribaldone

 Predicting Physical Properties of Materials: A Crystallographer Perspective
A. Krawczuk
Modelling Phonon-Couplings: Anharmonic Vibrational Spectra
D. Mitoli

GPU-Accelerated Linear Algebra with CRYSTAL
G. Ambrogio


Optoelectronics with CRYSTAL
R. Martinez-Casado

Chemical Bonding in Materials: Topological Approach in CRYSTAL
S. Casassa 

Closing remarks
N. Harrison 

 

AFTERNOON SESSIONS 

Coffee Break and Lunch: Department of Chemistry - Chemistry Cafe' (Room 231 and 232)

Basic tutorials: Chemistry Building - PC Room 135

 
Monday 14/9/2026
Tuesday 15/9/2026
Wednesday 16/9/2026
 Thursday 17/9/2026 Friday 18/9/2026

14:30 - 16:15

CRYSTAL input/output. 
G. Mallia

Geometry input

Basis set input & basis set editing

Geometry optimisation

13:05 - 15:00
Lunch
&
Poster Session

DLV: visulisation of structures and properties. 
B. Searle

CRYSTAL VLab
B. Civalleri

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. 

Self-guided Tour

 Vibrational frequencies Basic modelling of defects

 

Advanced tutorials: Chemistry Building - PC Room 232A

 
Monday 14/9/2026
Tuesday 15/9/2026
Wednesday 16/9/2026
Thursday 17/9/2026
Friday 18/9/2026

14:30 - 16:15

TBA

TBA

13:05 - 15:00
Lunch
&
Poster Session

 

TBA

 TBA
  Coffee Break Coffee Break  Coffee Break Coffee Break Coffee Break

16:45 - 18:30

TBA

 TBA Self-guided Tour 

 

 TBA

TBA

 

EVENING

  Monday  Tuesday Wednesday Thursday Friday 
19:30     Social Dinner    

Contact

Contact Details

Before contacting us with a question about MSSC2026 please check our Frequently Asked Questions page. If your question is not answered on this page then you can email Dr Giuseppe Mallia