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

 

 

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

 

 

Contact

Contact Details

Before contacting us with a question about MSSC2022 please check our Frequently Asked Questions page. If your question is not answered on this page then you can email Dr Giuseppe Mallia