Programme

The MSSC2022 will be a virtual workshop and the morning and the afternoon sessions will be run remotely - 19-23 September 2022.

The programme below may be subject to changes!

MORNING SESSIONS: Lectures

	Monday 19/9/2022	Tuesday 20/9/2022	Wednesday 21/9/2022	Thursday 22/9/2022	Friday 23/9/2022
9:00 - 9:45	Opening Remarks A. Erba From Molecules to Materials: Periodic Boundary Conditions S. Casassa	Electronic Structure of Solids: From the Electron Density to the Band Structure and Beyond F. Corà	Light-Matter Interaction: How to Model Linear and Non-linear Optical Properties L. Maschio	Electron Correlation from a Wavefunction Approach: The CRYSCOR Project R. Martinez-Casado	Electron Transport Properties L. Maschio
9:45 - 10:30	Local Basis Sets for Solids J. Laun	Chemical Bonding in Materials: Topological Analysis of the Electron Density J. Desmarais	Lattice Dynamics A. Ferrari	van der Waals Interactions in the DFT Framework G. Brandenburg	Quantum Transport in Nano-junctions A. Ferretti
	Coffee Break	Coffee Break	Coffee Break	Coffee Break	Coffee Break
10:50 - 11:35	How to Deal with Unpaired Electrons: Spin Density and Magnetic Systems G. Mallia	Mechanical Response of Materials: Pressure and Elasticity M. Alfredsson	Strongly Anharmonic Systems with CRYSTAL M. Calandra	How to Model Metal- Organic Frameworks with CRYSTAL B. Civalleri	Relativistic Effects: From Spin-Orbit Coupling to Non-collinear DFT J. Desmarais
11:35 - 12:20	How to Model Metals K. Doll	Predicting Physical Properties of Materials: A Crystallographer Perspective A. Krawczuk	Virtual Poster Session Flash Talks	Exploiting Parallel Computing with CRYSTAL I. Bush	Phonon Transport Properties A. Karttunen
12:20 - 13:05	CRYSTAL input/output. G. Mallia	How to Model Defects and Surfaces G. Mallia	Virtual Poster Session Flash Talks	Tackling Size and Structural Complexity with CRYSTAL M. Corno	Predictive simulation and materials characterisation N. Harrison

AFTERNOON SESSIONS

Basic tutorials + Wednesday Lectures

	Monday 19/9/2022	Tuesday 20/9/2022	Wednesday 21/9/2022	Thursday 22/9/2022	Friday 23/9/2022
14:00 - 15:50	Geometry input Basis set input & basis set editing	Total energy (Single-point)	Using Lattice Dynamics to Understand and Predict Bulk Material Properties M. Ruggiero Low-Frequency Vibrational Spectroscopy of Molecular Crystal Polymorphs: Experiment and Theory T. Korter	DLV: visulisation of structures and properties. B. Searle Geometry optimisation	CRYSTAL python workflow B. Camino Basic modelling of surfaces
	Coffee Break	Coffee Break	Coffee Break	Coffee Break	Coffee Break
16:10 - 18:00	CRYSTAL VLab B. Civalleri Getting Visual: Moldraw M. Corno	One-electron properties.	Materials for Hydrogen Separation and Storage J. Vitillo Excited states. TD-DFT L. Bernasconi	Vibrational frequencies	Basic modelling of defects

Advanced tutorials + Wednesday Lectures

	Monday 19/9/2022	Tuesday 20/9/2022	Wednesday 21/9/2022	Thursday 22/9/2022	Friday 23/9/2022
14:00 - 15:50	Advanced DFT L. Dona' CRYSTAL python functions B. Camino	TOPOND: electon densisty analysis A. Cossard	Using Lattice Dynamics to Understand and Predict Bulk Material Properties M. Ruggiero Low-Frequency Vibrational Spectroscopy of Molecular Crystal Polymorphs: Experiment and Theory T. Korter	Frequencies & Spectra N. Marana	Electron Transport Properties E. Ascrizzi
	Coffee Break	Coffee Break	Coffee Break	Coffee Break	Coffee Break
16:10 - 18:00	CRYSTAL VLab B. Civalleri Getting Visual: Moldraw M. Corno	Equation of State and mechanical tensor properties A. Erba	Materials for Hydrogen Separation and Storage J. Vitillo Excited states. TD-DFT L. Bernasconi	Thermodynamics and phonons C. Ribaldone	Magnetic properties P. Restuccia