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Day 1 - February, 9th 2009

Ab initio MD and DFT

• 14:00 to 14:30 - Welcome
• 14:30 to 15:15 - Juerg Hutter
  
  Ab initio Molecular Dynamics and Density Functional Theory

XC Functionals

• 15:15 to 16:00 - Manuel Guidon
  
  Exchange-Correlation Functionals
• 16:00 to 16:30 - Coffee Break

Drawbacks of DFT (SIC, vdW)

• 16:30 to 17:30 - Juerg Hutter
  
  Self-Interaction Energy and Dispersion

Pseudopotentials and Basis Set

• 17:30 to 18:30 - Fawzi Roberto Mohamed
  
  Basis Sets and Pseudo-Potentials

Day 2 - February, 10th 2009

Classical ForceFields

• 08:30 to 09:15 - I-Feng William Kuo
  
  Classical Force Fields

QM/MM Basic Theory

• 09:15 to 10:00 - Teodoro Laino
  
  QM/MM Electrostatic Couplings
• 10:00 to 10:30 - Coffee Break

QM/MM Advanced Topics

• 10:30 to 11:30 - I-Feng William Kuo
  
  QM/MM Advanced Topics

NDDO Semiempirical

• 11:30 to 12:30 - Teodoro Laino
  
  Semi-empirical NDDO
• 12:30 to 14:00 - Lunch Break

Molecular Dynamics

• 14:00 to 15:00 - Fawzi Roberto Mohamed
  
  Molecular Dynamics

Free Energy Calculations. 1

• 15:00 to 16:00 - Marcella Iannuzzi
  
  Free Energy Calculations by MD: some notes and examples
• 16:00 to 16:30 - Coffee Break

Free Energy Calculations. 2

• 16:30 to 17:30 - Marcella Iannuzzi
  
  Free Energy Calculations by MD: some notes and examples

NEB and String Methods

• 17:30 to 18:30 - Teodoro Laino
  
  Minimum Energy and Free Energy paths

Day 3 - February, 11th 2009

Introduction to the architecture of CP2K: Modularity, flexibility, versatility Call-tree layout vs. Input file structure

• 08:30 to 10:00 - Fawzi Roberto Mohamed
  
  CP2K structure
• 10:00 to 10:30 - Coffee Break

Introduction to the QuickStep/DFT module: comparison with plane wave DFT codes. Benefits and limitations.

• 10:30 to 12:00 - Matthias Krack
  
  Introduction to the CP2K DFT module QUICKSTEP

Introduction to the CP2K input file syntax. Focusing on all-QM DFT calculation with QS

• 12:00 to 12:30 - Minghsun Ho
  
  Introduction to the CP2K input file syntax 1
• 12:30 to 14:00 - Lunch Break

Hands-on: Single point calculations (basis set, convergence). Geometry optimizations. Simple molecular dynamics runs.

• 14:00 to 18:30 - rachel glaves
  
  Hands On - 1

Day 4 - February, 12th 2009

Tricks of the trade 1: Efficiency (OT vs Diagonalization, Preconditioners, Outer SCF, Extrapolation)

• 08:30 to 09:30 - Minghsun Ho
  
  Efficiency: OT vs Diagonalization, Preconditioners, Outer SCF and Extrapolation

Tricks of the trade 2: Accuracy (Basis set choice, Pseudopotentials, BSSE (single point/energy profile and MD))

• 09:30 to 10:30 - Matthias Krack
  
  Accuracy and Efficiency
• 10:30 to 11:00 - Coffee Break

More on input files' syntax: Using the Fist module for classical forcefields, thermostat options and constraints.

• 11:00 to 12:00 - Minghsun Ho
  
  Introduction to the CP2K input file syntax 2

Notes on compiling and installing CP2K

• 12:00 to 12:30 - Manuel Guidon
  
  Notes on installing CP2K
• 12:30 to 14:00 - Lunch Break

Hands-on: Improving the efficiency and the accuracy of simple QS calculations. More on Molecular Dynamics.

• 14:00 to 18:30 - rachel glaves
  
  Hands On - 2

Day 5 - February, 13th 2009

NEB (string methods) using QS/SE and QS/DFT

• 08:30 to 10:30 - rachel glaves
  
  Woodward-Hoffmann rules
• 10:30 to 11:00 - Coffee Break

Metadynamics using QS/SE (QS/DFT)

• 11:00 to 13:00 - Exercises
• 13:00 to 14:00 - Lunch Break

QM/MM (Fist + QS/SE, Fist + QS/DFT)

• 14:00 to 16:00 - I-Feng William Kuo
  
  QM/MM Exercises
• 16:00 to 16:30 - Coffee Break

Use of MULTIPLE_FORCE_EVAL for empirical corrections to DFT calculations and alchemical free energy changes.

• 16:30 to 18:30 - Exercises