MSSC2018 School Programme

 

Registration is scheduled on Sunday, September 2th at 16.00
at Guesthouse Cavour

 

Sunday 2th

Guesthouse Cavour

 

 

16.00 - 17.00

Registration

 

 

17.00-17.45

Opening remarks and School Overview

17.45-18.45

Participants self-introduction (one-slide/one-minute presentation)

 

 

18.45-20.30

Welcome Party

 

 

Morning Sessions – Aula Magna Cavour

 

Monday 3th

Tuesday 4th

Wednesday 5th

Thursday 6th

Friday 7th

8.30-9.05

Symmetry in Crystals

M. Catti

Pseudopotentials: Meaning and Role

J.P. Flament

Open-shell and Magnetic Systems with CRYSTAL tools

K. Doll

Light-Matter Interaction: the CPHF/KS Approach

M. Rérat

The Evolution of Physical Properties from 1D to 2D to 3D

M. Rérat

9.05-9:40

How to Model Crystals: Periodic Boundary Conditions

 

S. Casassa

The famous Jacobs Ladder: Up or Down?

A.  Savin

Defects in Crystalline Systems: an Overview

W. C. Mackrodt

CPHF/KS Applied to Infrared and Raman Intensities and Second Harmonic Generation

L. Maschio

CRYSTAL for Parallel Computing

L. Maschio

9:40-10:15

 

One-electron Hamiltonians and SCF

 

N. Harrison

 

 

Including Dispersive Interactions in DFT Calculations

B. Civalleri

How to Model Defects in Solids

A.M.  Ferrari

Experimental Vibrational spectroscopy of solids

C. Carteret

CRYSTAL for Large Systems: from Mesoporous Silica to Proteins

P. Ugliengo

10.15-10.45

Coffee Break

Coffee Break

Coffee Break

Coffee Break

Coffee Break

10.45-11.20

Density Functional Theory

 

A. Savin

Geometry Optimization in Periodic Systems

B. Civalleri

Solid Solutions: an Introduction

P. D'Arco

Computational Vibrational Spectroscopy of Solids

K. Doll

Excitations in Solids

 

W. C. Mackrodt

11:20 -11.55

Basis Sets for Solid State Calculations

 

N. Harrison

One-electron Properties of Solids

A.   Erba

Low Dimensionality Systems: Surfaces, Nanotubes, Fullerenes

M. D’Amore

Thermodynamics of Solids: Harmonic and Quasi-harmonic Approximations

 

A. Erba

Electron Charge Density Analysis: Partitioning Schemes

S. Casassa

11.55-12.30

CRYSTAL Input and Output

J. Desmarais

JMOL for CRYSTAL

R. Hanson

Phase Transitions and Equation of State

P. D'Arco

Vibrational Anharmonicity

P. Carbonniere

The effect of Relativity on Electronic Structure

 

J.P. Flament

Closing Remarks

12.30-13.30

Lunch

Lunch

Lunch

Lunch

Lunch

 

 

Afternoon Sessions – Computer Room Via P. Giuria 1 (Physics Department)

 

Monday 3th

Tuesday 4th

Wednesday 5th

Thursday 6th

Friday 7th

14.00-15.45

CRYSTAL input/output

 
Structural Manipulation with the MOLDRAW Graphical Package  

JMOL Graphical Package

Dispersive Corrections to DFT  

Poster Session

Geometry Optimization

Equation of State

 

Low Dimensionality Systems

 

Defects in Solids

15.45-16.10

Break

Break

Free

Break

Break

16.10-18.00

Running SCF and Convergence Tools

One-electron Properties

 

CRYSPLOT

Free

IR and Raman Spectroscopic Features

Dielectric and Optical Properties

 

 

Late Afternoon Events – Chemistry Department Via P. Giuria 7

 

Monday 3th

Tuesday 4th

Wednesday 5th

Thursday 6th

Friday 7th

18.15

Italian Ice Cream: Degustation

Italian Ice Cream: Tasting

19.00

Concert: Chemical Bond vs James Bond

 

 

20.00

 

 

Social Dinner