CECAM

2nd CP2K Tutorial: Enabling the Power of Imagination in MD Simulations.

CP2K is a suite of modules, comprising a variety of molecular simulation methods at different levels of accuracy, ranging from ab-initio DFT, to semi-empirical NDDO approximation, to classical Hamiltonians. It is used routinely for predicting energies, molecular structures, vibrational frequencies of molecular systems, reaction mechanisms, and it is ideally suited to perform molecular dynamics simulations. All these methodologies are currently receiving significant attention by computational scientists, thus finding potential users in academics as well as industry.

Although brief introductions will be provided, both for the different
levels of theory and for the explorative tools, emphasis will be placed
on their practical usage and the relevant implementation details in CP2K.
Therefore, this tutorial deliberately targets researchers with
experience in fields where the presented techniques are well established,
and who already possess a strong background in computational chemistry or
physics.
~              

Although brief introductions will be provided, both for the different levels of theory and for the explorative tools, emphasis will be placed on their practical usage and the relevant implementation details in CP2K. Therefore, this tutorial deliberately targets researchers with experience in fields where the presented techniques are well established, and who already possess a strong background in computational chemistry or physics.

 

Application deadline is January 10th 2011. The status of each application will be communicated by January 11th 2011.

References

CP2K Website: http://www.cp2k.org
CP2K Forum: http://groups.google.com/group/cp2k
Tutorial Forum: http://groups.google.com/group/cp2k_tutorial
1st CP2K Tutorial: http://www.cecam.org/workshop273/
2nd CP2K Tutorial: http://www.cecam.org/workshop529/

Belgium

An Ghysels (Center for Molecular Modeling, Ghent University)
Mahdi Shirazi (University of Antwerp)

Colombia

Ramiro Cardona (National University of Colombia)

Finland

Giorgio Lanzani (Cewic (Centre of Expertise in the Water Industry Cluster) – Thule Institute – University of Oulu)
Matthew McGrath (University of Helsinki, Department of Physics)

France

Volker Haigis (Ecole Normale Supérieure)
Romain Jonchiere
Sébastien Le Roux (Institut de Physique et Chimie des Matériaux de Strasbourg)

Germany

Janos Daru (Ruhr-Universität Bochum)
Emiliano Ippoliti (Forschungszentrum Jülich)
Barbara Kirchner (University of Bonn)
Alexander Kulesza (Freie Universität Berlin, Fachbereich Physik)
Maria Eugenia Tucceri (Max Planck Institute for Chemistry)
Omar Valsson (Max Planck Institute for Polymer Research)

Italy

Giovanni Bussi (The International School for Advanced Studies, Trieste)
Alessandro Motta (consorzio INSTM)
Jacopo Sgrignani (CNR-IOM-DEMOCRITOS)

Poland

Andrzej Bil (Faculty of Chemistry, University of Wroclaw)

Portugal

Jose Gomes (CICECO, University of Aveiro)

Spain

Jaime Gómez-Díaz (ICIQ, Tarragona)

Sweden

Ida Josefsson (Fysikum, Stockholm University)

Switzerland

Urban Borštnik (ID-HPC, ETH Zürich)
Beat Büsser (ETH Zürich)
Julian Garrec (Ecole Polytechnique Federale de Lausanne)
Jennifer Guerard (EPFL)
Juerg Hutter (University of Zurich)
Jaap Kroes (Swiss Federal Institute of Technology Lausanne (EPFL))
Hans Peter Luethi (ETH Zurich)
Luis Pegado (Sika Technology AG)
Carlo Antonio Pignedoli (Empa, Swiss Federal Laboratories for Materials Sciences and Technologies, Dübendorf)
Gianluca Santarossa (ETH Zurich)
Andrea Scaramucci (ETH Zurich)
Joost VandeVondele (University of Zurich)

United Kingdom

Alin Marin Elena (Daresbury Laboratory)
Ling Ge (Imperial College London)
John Kattirtzi (University of Aberdeen)
Florian Schiffmann (University College London)

USA

I-Feng William Kuo (Lawrence Livermore National Laboratory)
Jeffrey McMahon (University of Illinois at Urbana–Champaign)
Jim Pfaendtner (University of Washington)

Monday February 7th 2011 – Day 1
Welcome

08:30 to 08:45 – Presentation
Methods for DFT electronic structure calculations

08:45 to 09:35 – Marcella Iannuzzi 
GPW and GAPW electronic structure calculations
High performance computing

09:45 to 10:30 – Urban Borštnik 
High performance computing with CP2K
Break

10:30 to 11:00 – Coffee Break
Advanced DFT methods: hybrid functionals

11:00 to 11:50 – Joost VandeVondele 
Hybrid Functionals
Ab initio molecular dynamics: BO vs CP

12:00 to 12:50 – Juerg Hutter 
Methods for Ab Initio Molecular Dynamics
Lunch

13:00 to 14:00 – Lunch
Hands-on: starting up, using GPW with different functionals, GEO_OPT and AIMD

14:00 to 16:00 – Exercises
16:00 to 18:30 – Exercises
Tuesday February 8th 2011 – Day 2
Semiempirical Hamiltonian

08:30 to 09:20 – I-Feng William Kuo 
Force Fields and Molecular Mechanics
09:30 to 10:30 – Teodoro Laino 
NDDO
Break

10:30 to 11:00 – Coffee Break
Properties

11:00 to 12:00 – Marcella Iannuzzi 
Core Level Spectroscopy and NMR
12:00 to 12:50 – Ari Paavo Seitsonen 
Van der Waals Corrections to DFT
Lunch

13:00 to 14:00 – Lunch
Hands-on: FF, DFT properties, VdW, semiempirical methods

14:00 to 16:00 – Exercises
16:00 to 18:30 – Exercises
Wednesday February 9th 2011 – Day 3
Sampling

08:30 to 09:20 – Giovanni Bussi 
MD Ensembles and Thermostats
09:30 to 10:20 – Matthew McGrath 
MC simulations of liquid/vapor interfaces
Break

10:30 to 11:00 – Coffee Break
QM/MM

11:00 to 12:00 – Teodoro Laino 
QM/MM methods
12:00 to 13:00 – I-Feng William Kuo 
MM and QM/MM for BIO applications
Hands-on: real systems simulations

14:00 to 16:00 – Exercises
16:00 to 18:30 – Exercises
Dinner and post-Dinner

20:00 to 00:00 – Dinner
Thursday February 10th 2011 – Day 4
Rare events: bands methods

08:30 to 09:30 – Marcella Iannuzzi 
Free Energy Calculations by MD
09:30 to 10:30 – Gianluca Santarossa 
Structural Rearrangement and Catalytic processes
Break

10:30 to 11:00 – Coffee Break
Applications

11:00 to 12:00 – Marcella Iannuzzi 
Metallic interfaces and nanomesh
12:00 to 13:00 – Teodoro Laino 
Band Methods
Lunch

13:00 to 14:00 – Lunch
Hands-on: real systems simulations

14:00 to 18:00 – Exercises
Friday February 11th 2011 – Day 5
Large systems multiscale applications

08:30 to 09:30 – Carlo Antonio Pignedoli 
Nanostructures and adsorption on metallic surfaces
09:30 to 10:30 – Florian Schiffmann 
Dye Sensitized Solar Cells
Break

10:30 to 11:00 – Coffee Break
Future challenges

11:00 to 11:30 – Ari Paavo Seitsonen 
graphene and more
11:30 to 11:40 – Alexander Kulesza 
Optical properties of metal cluster-biomolechule hybrid systems
11:40 to 11:50 – Giorgio Lanzani 
The acquatic chemistry of aluminum: kinetics and dynamics
11:50 to 12:00 – Ling Ge 
Solute-solvent and solvent solvent interactions in molecular liquids
12:00 to 12:10 – Volker Haigis 
Trace element partitioning between silicate melts
12:10 to 12:20 – An Ghysels 
Understanding MOFs framework flexibility by Monte Carlo simulation
12:20 to 12:30 – Jose Gomes 
Simulation of the Early Stages of the Synthesis of Nanoporous Materials
12:30 to 12:40 – John Kattirtzi 
Calculating Acidity Constants Of The Beta-MnO2 (110) Surface From Density Functional Theory Based Molecular Dynamic
12:40 to 12:50 – Jennifer Guerard 
Using CP2K to estimate reorganization energies and redox potentials of environmental organic contaminants in aquatic systems
12:50 to 13:00 – Jeffrey McMahon 
Finite-Temperature and Quantum-Proton Effects in Atomic Metallic Hydrogen
Lunch

13:00 to 14:00 – Lunch
Hands-on: real systems simulations

14:00 to 18:00 – Exercises