The MSSC2021 will be a virtual workshop and the morning and the afternoon sessions will be run remotely - 20-24 September 2021.
The programme below is temporary and it may be subject to changes!
MORNING SESSIONS: Lectures
Monday 20/9/2021 |
Tuesday 21/9/2021 |
Wednesday 22/9/2021 |
Thursday 23/9/2021 |
Friday 24/9/2021 |
|
| 9:00 - 9:45 |
Introduction to QM Methods and the Key Role of Fock Exchange in CRYSTAL |
Electronic Structure of Solids: From the Electron Density to the Band Structure and Beyond |
How to Model Defects and Surfaces |
Electron Correlation from a Wavefunction Approach: The CRYSCOR Project |
Electron Transport Properties |
| 9:45 - 10:30 |
From Molecules to Materials: Periodic Boundary Conditions |
How to Model Metals |
Light-Matter Interaction: How to Model Linear and Non-linear Optical Properties L. Maschio |
van der Waals Interactions in the DFT Framework |
Phonon Transport Properties |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | Coffee Break | |
| 10:50 - 11:35 | Local Basis Sets for Solids J. Laun |
Geometry Optimization: More than just the Equilibrium Structure |
Lattice Dynamics |
How to Model Metal- Organic Frameworks with CRYSTAL |
Thermodynamics of Solids: How to Deal with Temperature |
| 11:35 - 12:20 | How to Deal with Unpaired Electrons: Spin Density and Magnetic Systems G. Mallia |
Mechanical Response of Materials: Pressure and Elasticity |
Quantum Transport in Nano-junctions |
Exploiting Parallel Computing with CRYSTAL |
Relativistic Effects: From Spin-Orbit Coupling to Non-collinear DFT |
| 12:20 - 13:05 |
Predicting Physical Properties of Materials: A Crystallographer Perspective |
The Study of Crystal Growth with ab initio Methods |
Strongly Anharmonic Systems with CRYSTAL M. Calandra |
Tackling Size and Structural Complexity with CRYSTAL |
Predictive simulation and materials characterisation |
AFTERNOON SESSIONS
Basic tutorials + Wednesday Lectures
Monday 20/9/2021 |
Tuesday 21/9/2021 |
Wednesday 22/9/2021 |
Thursday 23/9/2021 | Friday 24/9/2021 | |
|
14:00 - 15:45 |
Geometry input |
Total energy (Single-point) |
Wavefunction analyses in real space using Quantum Chemical Topological Methods Low-Frequency Vibrational Spectroscopy of Molecular Crystal Polymorphs: Experiment and Theory Virtual Poster Session: Flash Talks |
DLV: visulisation of structures and properties. MolDraw Geometry optimisation |
CRYSTAL python workflow 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. |
Excited states. TD-DFT Virtual Poster Session: Flash Talks |
Vibrational frequencies | Basic modelling of defects |
Advanced tutorials + Wednesday Lectures
Monday 20/9/2021 |
Tuesday 21/9/2021 |
Wednesday 22/9/2021 |
Thursday 23/9/2021 |
Friday 24/9/2021 |
|
|
14:00 - 15:45 |
Advanced options in geometry optimisation and frequencies calculation L. Daga |
DLV: visulisation of structures and properties. MolDraw Magnetic properties |
Wavefunction analyses in real space using Quantum Chemical Topological Methods Low-Frequency Vibrational Spectroscopy of Molecular Crystal Polymorphs: Experiment and Theory Virtual Poster Session: Flash Talks |
CRYSTAL python workflow TOPOND: electon densisty analysis |
Dielectric properties L. Maschio |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | Coffee Break | |
|
16:00 - 18:00 |
Advanced options in geometry optimisation and frequencies calculation M. D'Amore |
Magnetic properties P. Restuccia |
Excited states. TD-DFT Virtual Poster Session: Flash Talks |
Equation of State and mechanical tensor properties A. Erba |
Electron Transport Properties |
Contact
Contact Details
Before contacting us with a question about MSSC2021 please check our Frequently Asked Questions page. If your question is not answered on this page then you can email Dr Giuseppe Mallia