CECAM

1st CP2K Tutorial: Enabling the Power of Imagination in MD Simulations.

CP2K is a suite of modules, collecting a variety of molecular simulation methods at different levels of accuracy, from ab-initio DFT to classical Hamiltonians, passing through semi-empirical NDDO approximation. It is used routinely for predicting energies, molecular structures, vibrational frequencies of molecular systems, reaction mechanisms, and ideally suited for performing molecular dynamics studies. The CP2K tutorial aims to introduce researchers in the field of molecular simulations to the broad collection of computational tools implemented within the CP2K program package, and to encourage modular, flexible, and problem oriented thinking while using them. Ideally the participating researchers would then teach less experienced people in their respective delegating groups. The number of participants is restricted to a maximum of 20 attendees. Selection will be performed on the basis of the personal curriculum. A working knowledge of UNIX/Linux systems is mandatory. A good reference point for the participants’ background is the content of the CECAM School MolSim2009. There is no participation fee and partial support will be available for selected attendees (more details regarding the financial support will follow upon reviews of our selected sponsors). DEADLINE FOR SUBSCRIPTION IS JANUARY 12, 2009 Applications, complete of a motivation letter and a short CV, can be submitted through the CECAM website: http://www.cecam.org/workshop-273.html . An forum has been opened at the URL: http://groups.google.com/group/cp2k_tutorial, in order to facilitate the exchange of information and the sharing of experiences during and after the tutorial. Lecturers / TAs include: Rachel Glaves, Manuel Guidon, Minghsun Ho, Juerg Hutter, Marcella Iannuzzi, Teodoro Laino, Matthias Krack, I-Feng William Kuo, Fawzi Roberto Mohamed.

References

http://www.cp2k.org
http://groups.google.com/group/cp2k
http://groups.google.com/group/cp2k_tutorial

Belgium

Ewald PAUWELS (Center for Molecular Modeling, Ghent University)

Bulgaria

Peicho PETKOV (University of Sofia)

France

Paul FLEURAT-LESSARD (Ecole Normale Supérieure (ENS), Lyon )
Maricarmen GRISOLIA (Centre d’Elaboration de Matériaux et d’Etudes Structurales (CEMES) Centre d”Elaboration de Matériaux et d”Etudes Structurales (CEMES))
Anne MILET (Université J. Fourier Grenoble)

Germany

Mercedes ALFONSO-PRIETO (Forschungszentrum Juelich / Heinrich Heine University Duesseldorf)
Jose FARALDO-GOMEZ (Max Planck Institute of Biophysics)
Rachel GLAVES (Department of physical chemistry II, Ruhr-University Bochum)
Fawzi Roberto MOHAMED (Fritz Haber Institute Berlin)
Linas VILCIAUSKAS (Max-Planck-Institut für Festkörperforschung)
Lukasz WALEWSKI (Ruhr University Bochum)

Italy

Oliviero ANDREUSSI (University of Pisa)
Marco MASIA (University of Sassari)

The Netherlands

Murat KILIÇ (University of Amsterdam)
Marites VIOLANDA (Nanophotonics, Debye Institute for Nanomaterials Science, Faculty of Science, Utrecht University)

Poland

Agnieszka KACZOR (Medical University of Lublin)

Sweden

Younsuk YUN (Department of Physics and Materials Science, Uppsala University)

Switzerland

Pablo CAMPOMANES (University of Fribourg)
Ning GAO (Paul Scherrer Institute (PSI), Villigen)
Roberto GASPARI (Swiss Federal Laboratories for Materials, Science and Technology (EMPA), Dübendorf)
Guido GERRA (CECAM)
Manuel GUIDON (University Zuerich)
Holger HESSKE (ETH Zurich)
Monica KOSA (Department of Chemistry and Applied Biosciences c/o Professor Michele Parrinello ETH Zurich, USI Campus Via Giuseppe Buffi 13, CH-6900 Lugano,)
Matthias KRACK (Paul Scherrer Institut)
Manh-Thuong NGUYEN (Swiss Federal Laboratories for Materials Testing and Research (EMPA))
Gianluca SANTAROSSA (ETH Zurich)

Turkey

Viktorya AVIYENTE (Chemistry Department Bogazici University 34342 Bebek Istanbul )
Nevin AYTEMIZ (Associate Prof. Dr.)

Ukraine

Nataliya ATAMAS (Kiev National Taras Shevchenko University. )

USA

Minghsun HO (University of Pennsylvania)
I-Feng William KUO (Lawrence Livermore National Laboratory)

Monday February 9th 2009 – Day 1
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
Tuesday February 10th 2009 – Day 2
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
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
Wednesday February 11th 2009 – Day 3
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
Hands-on: Single point calculations (basis set, convergence). Geometry optimizations. Simple molecular dynamics runs.

14:00 to 18:30 – Rachel Glaves 
Hands On – 1
Thursday February 12th 2009 – Day 4
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
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
Friday February 13th 2009 – Day 5
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
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