9.00 AM
9.50 AM

Introduction to Molecular Dynamics
N. Marks

Properties Calculation
I. Suarez-Martinez

Introduction to Solid State Chemistry: from 1D Molecules to 3D Systems
R. Orlando

The Structure of the CRYSTAL Code
R. Orlando

Special Symmetries: Nanotubes, Helices and Fullerenes
R. Demichelis

9.50 AM
10.40 AM

Introduction to Molecular Dynamics
N. Marks

Free Energy Methods
P. Raiteri

Electronic Structure of Solids
R. Orlando

Geometry Optimisation
R. Demichelis

Quantum Mechanical Simulation of Dielectric Properties
R. Orlando

11.00 AM
11.50 AM

Force Fields
A. Rohl

Rare Events and Nudged Elastic Band method
M. Robinson

Hamiltonians and Basis Sets
J. D. Gale

Quantum Mechanical Simulation of Vibrational Properties
M. De La Pierre

Modeling of Surfaces
M. De La Pierre

11.50 AM
12.40 AM

Ensembles
P. Raiteri

Monte Carlo Techniques
A. Rohl

Total energy calculation and SCF convergence
M. De La Pierre

Ab Initio Thermodynamics
R. Demichelis

Visualizing and quantifying interactions in molecular crystals using Crystal Explorer
D. Jayatilaka

13.40 AM
15.30 AM

Tutorials
Time Step, Integrators
N. Marks

Tutorials
Melting Point
F. Jones

Tutorials
CRYSTAL Input
R. Demichelis

Tutorials
Geometry Optimisation
R. Demichelis

Tutorials
Special symmetries: Nanotubes, Helices and Fullerenes
M. De La Pierre, R. Demichelis

15.40 AM
17.30 AM

Tutorials
Ensembles
P. Raiteri

Tutorials
Pairing Free Energy
P. Raiteri

Tutorials
Total Energy Calculations
M. De La Pierre

Tutorials
Vibrational Properties
M. De La Pierre

Tutorials
At your choice: Dielectric Properties, Surfaces, Defects, Magnetic Properties
R. Orlando