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
N. Harrison

Geometry Optimization: More than just the Equilibrium Structure
A. Erba

 

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  

From Molecules to Materials: Periodic Boundary Conditions 
S. Casassa

Mechanical Response of Materials: Pressure and Elasticity
M. Alfredsson

Lattice Dynamics
A. Ferrari

van der Waals Interactions in the DFT Framework
G. Brandenburg

 

Phonon Transport Properties
A. Karttunen

  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

How to Model Defects and Surfaces
G. Mallia

Vibrational Spectroscopy: IR and Raman Spectra
M. Corno

How to Model Metal- Organic Frameworks with CRYSTAL
B. Civalleri

 

Quantum Transport in Nano-junctions
A. Ferretti

11:35 - 12:20  

Electronic Structure of Solids: From the Electron Density to the Band Structure and Beyond
F. Corà

How to Model Metals
K. Doll

Thermodynamics of Solids: How to Deal with Temperature 

A. Erba

Exploiting Parallel Computing with CRYSTAL
I. Bush

Relativistic Effects: From Spin-Orbit Coupling to Non-collinear DFT
J. Desmarais

12:20 - 13:05  

Predicting Physical Properties of Materials: A Crystallographer Perspective 
A. Krawczuk 

 

The Study of Crystal Growth with ab initio Methods
M. Bruno

 

Strongly Anharmonic Systems with CRYSTAL

M. Calandra

Tackling Size and Structural Complexity with CRYSTAL
M. Corno

Predictive simulation and materials characterisation
N. Harrison


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)

Analysis of Chemical Bonding in Solids
C. Gatti

Low-Frequency Vibrational Spectroscopy of Molecular Crystal Polymorphs: Experiment and Theory
T. Korter

Virtual Poster Session: Flash Talks

DLV: visulisation of structures and properties. 
B. Searle

MolDraw
M. Corno

Geometry optimisation

CRYSTAL python workflow 
B. Camino

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
L. Bernasconi

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. 
B. Searle

MolDraw
M. Corno

Magnetic properties
P. Restuccia

Analysis of Chemical Bonding in Solids
C. Gatti

Low-Frequency Vibrational Spectroscopy of Molecular Crystal Polymorphs: Experiment and Theory
T. Korter

Virtual Poster Session: Flash Talks

CRYSTAL python workflow 
B. Camino

TOPOND: electon densisty analysis
S. Casassa

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
L. Bernasconi

Virtual Poster Session: Flash Talks

Equation of State and mechanical ensor properties
A. Erba

Electron Transport Properties 
L. Daga / L. Maschio