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.
REGISTRATION (only in-person mode): Chemistry Building - Room 231
MONDAY 16 SEPTEMBER 2024
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 16/9/2024 |
Tuesday 17/9/2024 |
Wednesday 18/9/2024 |
Thursday 19/9/2024 |
Friday 20/9/2024 |
|
| 9:00 - 9:45 |
Opening remarks From Molecules to Materials: Periodic Boundary Conditions |
How to Model Defects and Surfaces |
Electric and Magnetic Fields: Spectroscopy and TDDFT |
Van der Waals Interactions in the DFT Framework |
Strongly Anharmonic Systems with CRYSTAL |
| 9:45 - 10:30 | How to work with localized atomic orbital basis sets. B. Civalleri |
Moving the Nuclei: Geometry Optimization & Molecular Dynamics |
Modelling IR and Raman Spectra and Non-Linear Optical Properties L. Maschio |
How to Model Metal- Organic Frameworks with CRYSTAL |
Phonon Transport Properties |
| 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 |
Lattice Dynamics |
Exploiting Parallel Computing with CRYSTAL |
Using Lattice Dynamics to Understand and Predict Bulk Material Properties |
| 11:35 - 12:20 |
Electronic Structure of Solids: From the Electron Density to the Band Structure and Beyond |
Mechanical Response of Materials: Pressure and Elasticity |
Spin-Orbit Coupling and Non-Collinear Magnetism |
Tackling Size and Structural Complexity with CRYSTAL |
Low-Frequency Vibrational Spectroscopy of Molecular Crystal Polymorphs: Experiment and Theory |
| 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 |
Flash talks Closing remarks |
AFTERNOON SESSIONS
Coffee Break and Lunch: Department of Chemistry - Chemistry Cafe' (Room 231 and 232)
Basic tutorials: Chemistry Building - PC Room 135
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. Geometry input Basis set input & basis set editing |
One-electron properties. |
13:05 - 15:00 |
Getting Visual: Moldraw DLV: visulisation of structures and properties. |
Basic modelling of surfaces |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | Coffee Break | |
|
16:45 - 18:30 |
Total energy (Single-point) |
CRYSTAL VLab Geometry optimisation |
Vibrational frequencies | Basic modelling of defects |
Advanced tutorials: Chemistry Building - PC Room 232A
Monday 16/9/2024 |
Tuesday 17/9/2024 |
Wednesday 18/9/2024 |
Thursday 19/9/2024 |
Friday 20/9/2024 |
|
|
14:30 - 16:15 |
Running Crystal Open-shell systems |
Equation of State and mechanical tensor properties |
13:05 - 15:00
|
Harmonic IR/Raman freq & intensities |
Spin-orbit coupling J. Desmarais |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | Coffee Break | |
|
16:45 - 18:30 |
Topond & One-electron properties |
Electron transport properties E. Ascrizzi |
Self-guided Tour
|
Phonon dispersion, INS & thermodynamics G. Ambrogio |
Advanced DFT: hybrids, dispersive correction methods |
EVENING
| Monday | Tuesday | Wednesday | Thursday | Friday | |
| 19:30 | Social Dinner |
Contact
Contact Details
Before contacting us with a question about MSSC2024 please check our Frequently Asked Questions page. If your question is not answered on this page then you can email Dr Giuseppe Mallia