CECAM

3rd CP2K Tutorial

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. Unfortunately, the lack of a structured manual and of proper tutorial material might result in a steep learning curve, thus making the access to the code’s functionality a quite difficult task for new users.

The goal of the CP2K tutorial is to provide to researchers and students in the field of molecular simulations a survey of the most relevant computational tools implemented within the CP2K program package, and to encourage modular, flexible, and problem oriented thinking while using them. Ideally, the participating researchers will acquire the proper knowledge to teach less experienced people in their respective groups. Furthermore, the tutorial will provide good opportunities to get to know other people working in the field, to meet distinguished researchers, and to establish contacts that may lead to research collaborations in the future.

Given the big success we had in 2009 and 2011 with the first and second CP2K tutorial (more than 60 applications for about 30 accepted participants), we propose a third CP2K tutorial. As in the previous editions, this third CP2K tutorial is thought for an audience of students rather than experts in the field of molecular simulations. The ideal target would then be PhD students or PostDocs, who already have a background in the field of atomistic simulations, but want to learn more about more advanced techniques and how to apply them within the cp2k framework. The number of participants is restricted to a maximum of 20/25 attendees. Selection will be performed on the basis of the personal curriculum. A working knowledge of UNIX/Linux systems is MANDATORY. 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 May 6th, 2013. Applications, including a motivation letter and a short CV, can be submitted through the CECAM website.

The tutorial is organized in 10 half days sessions. Morning sessions are dedicated to lectures on specific features of the code and on demonstrative successful applications. Afternoon sessions propose hands-on exercises to get some experience in using the code, getting familiar with input and output, and solving practical problems. 
There will be no lecture on basic theory, but methodologies available in cp2k will be introduced by overviews of background theory and through examples of application, always highlighting the peculiarities related to the specific implementation in the code. 
We are going to focus on special features related to the cp2k implementation, like the scaling of the algorithms, the combination of different levels of theory and different methods for the characterization of the system, the analysis of results.
Talks on production applications of cp2k will be also presented to give a flavor of the research achievements that can be obtained with such a program package.

References

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

Belgium

Konstantinos Alexopoulos (Ghent University)
Balazs Pinter (Vrije Universiteit Brussel)

Canada

Hang Hu (McGill University)

Czech Republic

Jana Mathauserova (Charles University in Prague)
Iva Voleska (Department of General and Inorganic Chemistry, Faculty of Chemical Technology, University of Pardubice )

Finland

Jing Qiang Goh (Tampere University of Technology)
Tiziana Musso (Aalto University)

France

Dario Corradini (UPMC Paris 6)
Daria Ruth Galimberti (LAMBE – Laboratoire Analyse et Modelisation pour la Biologie et l’Environnement – Universite d’Evry val d’Essonne )
Matt McGrath (Paris)
Morgane Pfeiffer-Laplaud (University of Evry Val d’Essonne )
Ari Paavo Seitsonen (Ecole Normale Supérieure)

Germany

Gül Bekcioglu (PhD student)
Jan Daldrop (Freie Universität Berlin)
Massimo Delle Piane (University of Bremen)
Fawzi Roberto Mohamed (Fritz Haber Institute Berlin)
Huu Chuong Nguyen (Institut für Festkörpertheorie, Westfälische Wilhelms-Universität Münster)
Marialore Sulpizi (University of Mainz)
Peyman Yamin (RWTH Aachen)

India

AMBAR BANERJEE (INDIAN ASSOCIATION FOR THE CULTIVATION OF SCIENCE)
Sandeep kumar reddy (Jawaharlal Nehru Centre for advanced scientific research )

Italy

Andrea Gabrieli (Chemistry and Pharmacy Department, University of Sassari)
Konstanze Hahn (University of Cagliari)
Silviya Ninova (University of Florence)
Federico Totti (Univerity of Florence)

The Netherlands

Wagner Homsi Brandeburgo (University of Amsterdam)

Poland

Katarzyna Kulczycka-Mierzejewska (University of Warsaw)

Russian Federation

Alexandra Freidzon (Photochemistry Center, Russian Academy of Sciences)

Spain

Jorge Ali-Torres (Universitat Autonoma de Barcelona)
Jordi Poater (Universitat de Girona)
Maitreyi Robledo Relaño (Universidad Autonoma de Madrid)

Sweden

NARESH JENA (Stockholm University)
Amber Mace (Stockholm University)

Switzerland

Riccarda Caputo (Swiss Federal Institute of Technology Zurich)
Mauro Del Ben (University of Zurich)
Dorothea Golze (Physical Chemistry Institute, Univesity of Zurich)
Ralph Koitz (University of Zurich)
Matthias Krack (Paul Scherrer Institut)
Chungwen Liang (University of Basel)
Yannick Misteli (University of Zurich)
Raoul Ngayam Happy (Paul Scherrer Institute (PSI))
Daniele Passerone (Swiss Federal Laboratories for Materials Testing and Research (EMPA))
Oliver Sala (ETH Zürich)
Mandes Schönherr (University of Zurich)
Ole Schuett (Swiss Federal Institute of Technology (ETHZ))
Daniela Trogolo (EPFL)
Federica Trudu (SUPSI-DTI)
Joost Vandevondele (Swiss Federal Institute of Technology Zurich (ETHZ))

Turkey

Mine Balci (Süleyman Demirel University, Isparta)

United Kingdom

Gabriele Tocci (University College London)
Matthew Watkins (University of Lincoln)

USA

I-Feng William Kuo (Lawrence Livermore National Laboratory)

Monday June 17th 2013 – Day 1
Quickstep and AIMD

08:30 to 09:00 – Welcome
09:00 to 09:45 – Marcella Iannuzzi 
Quickstep: the GPW and GAPW formalism
09:45 to 10:30 – Juerg Hutter 
Methods for Ab Initio Molecular Dynamics
10:30 to 11:00 – Coffee Break
Semiempirical

11:00 to 11:45 – Teodoro Laino 
Semi-Empirical NDDO Hamiltonian
11:45 to 12:30 – Ralph Koitz 
Density Functional TIght Binding in cp2k
Structure Oprimization Algorithms

Lunch

12:30 to 14:00 – Lunch
Hands on: basic DFT and Semi empirical

14:00 to 15:15 – Fawzi Roberto Mohamed 
Compilation, Input, Scripting
15:15 to 15:30 – Coffee Break
15:30 to 18:00 – Exercises
Tuesday June 18th 2013 – Day 2
Molecular Mechanics and Force Fields

09:00 to 09:45 – I-Feng William Kuo 
Force Fields and Molecular Mechanics
09:45 to 10:30 – Matthias Krack 
Description of polarizability in core-shell molecular dynamics simulations
10:20 to 11:00 – Coffee Break
QM/MM

11:00 to 11:45 – Teodoro Laino 
QM/MM Methods
11:45 to 12:15 – I-Feng William Kuo 
QM/MM for BIO applications
12:15 to 12:45 – Dorothea Golze 
QM/MM at metallic interfaces
Lunch

12:30 to 14:00 – Lunch
Hands on: FF and QM/MM

14:00 to 15:30 – Exercises
15:30 to 16:00 – Coffee Break
16:00 to 18:00 – Exercises
Wednesday June 19th 2013 – Day 3
NEB and Free Energy

09:00 to 09:45 – Teodoro Laino 
Energy Landscapes: Rare Events with Band Methods
09:45 to 10:30 – Marcella Iannuzzi 
Free Energy Calculations
10:30 to 11:00 – Coffee Break
MC and MD

11:00 to 11:45 – Matt McGrath 
MC simulations of liquid/vapor interfaces
11:45 to 12:15 – Mandes Schönherr 
Tree Montecarlo
12:15 to 12:45 – Matt McGrath 
MD Ensembles and Thermostats
Lunch

12:45 to 14:00 – Lunch
Hands on: MC and NEB

14:00 to 15:30 – Exercises
15:30 to 16:00 – Coffee Break
16:00 to 18:00 – Exercises
Social Dinner

20:30 to 22:30 – Dinner
Thursday June 20th 2013 – Day 4
Properties based on Electronic Structure

09:00 to 09:45 – Marcella Iannuzzi 
X-ray Absorption and other spectroscopic tools
09:45 to 10:30 – Ari Paavo Seitsonen 
Including van der Waals Interactions in
10:30 to 11:00 – Coffee Break
Beyond GGA

11:00 to 11:45 – Mauro Del Ben 
Hybrid functionals and MP2 in the condensed phase as based on GPW
11:45 to 12:30 – Federico Totti 
molecular magnets on surfaces: an overview
Lunch

12:30 to 14:00 – Lunch
Hands on: MTD and properties

14:00 to 15:30 – Exercises
15:30 to 16:00 – Coffee Break
16:00 to 18:00 – Exercises
Friday June 21st 2013 – Day 5
Material Sciences

09:00 to 10:00 – Daniele Passerone 
Nanoscience surfaces: from substrate to adsorbates
10:00 to 10:30 – Konstanze Hahn 
Coverage effect of the CO2 adsorption mechanisms on CeO2(111)
10:30 to 11:00 – Coffee Break
Multiscale

11:00 to 11:45 – Joost Vandevondele 
Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase
11:45 to 12:30 – Marialore Sulpizi 
Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory Based Molecular Dynamics Simulations
Lunch

12:30 to 14:00 – Lunch
Hand on: properties

14:00 to 16:30 – Exercises