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
 

Strongly Anharmonic
Systems
M. Calandra

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

 

Machine Learning
with CRYSTAL
M. Calandra

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

Total energy (Single-point)

13:05 - 15:00
Lunch
&
Poster Session

One-electron properties. 

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

16:45 - 18:30

Basis set input & basis set editing

eometry optimisation

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

How to run Crystal in Parallel

Equation of State and Pressure

Elastic properties

13:05 - 15:00
Lunch
&
Poster Session

 

Harmonic and Anharmonic Vibrational Spectroscopies

 Spin-Orbit coupling and non collinear DFT
  Coffee Break Coffee Break  Coffee Break Coffee Break Coffee Break

16:45 - 18:30

One-electron properties + QTAIM


              NEB

 Transport properties Self-guided Tour 

 

 Phonon & Thermodynamics

Dispersion corrections and composite Methods

 

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