CP2K TUTORIAL PDF

On August 27–29, , a 3-day CP2K user tutorial with the topic “Computational Spectroscopy” will be held at the Paderborn Center for Parallel Computing. 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. 1st CP2K Tutorial: Enabling the Power of Imagination in MD Simulations. CP2K is a suite of modules, collecting a variety of molecular simulation methods .

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The address of the building is Pohlweg 51, Paderborn.

All these methodologies are currently receiving significant attention by computational scientists, thus finding potential users in academics as well as industry. 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 would then teach less experienced people in their respective delegating groups. Selection will be performed on the basis of the personal curriculum. Schools 2nd CP2K Tutorial: 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.

It is used routinely for predicting energies, molecular structures, vibrational ccp2k of molecular systems, reaction mechanisms, and it is ideally suited to perform molecular dynamics simulations.

Although brief introductions will be provided, both for the different. The number of participants is restricted to a maximum of 20 attendees. Indeed, this program package is mainly thought for large scale ab-initio simulations of condensed matter. Application deadline tutkrial January 10th Therefore, this tutorial deliberately targets researchers with experience in fields where the presented techniques are well established, and who tutorjal possess a strong background in computational chemistry or physics.

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An forum has been opened at the URL: It is used routinely for predicting energies, molecular structures, vibrational frequencies of molecular systems, reaction mechanisms, and ideally suited for performing molecular dynamics studies. Therefore, this tutorial deliberately targets researchers with. The status of each application will be communicated by January 11th Matthias Krack, Paul Scherrer Institute.

PC2 – CP2K Tutorial (Universität Paderborn)

Production applications will be sometime mentioned to give a flavor of the successful research achievements. New account Lost your password? Participation in the tutorial is free of charge. Matthias Krack, Paul Scherrer Institute Details Participants Program Lectures Report. The building is located right at the intersection of Mersinweg and Pohlweg, see here for detailed travel instructions. 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.

CP2K User Tutorial: “Computational Spectroscopy”

Other Activities Berni J. Apply for Node Status. Location The workshop and the Sunday c;2k reception will be held in building O in room O1. How to Submit a Proposal.

February 9, to February 13, 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. Rustam Khaliullin, McGill University Requirements Participation in the tutorial is free of charge. Participants will work with their own notebooks, so bringing a notebook to the tutorial is mandatory. Apply for Node Status.

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Registered User Area Login: The most standard methods as well as some of the more advanced features will introduced by overviews of background theory and through examples of application, always highlighting the peculiarities related to the specific implementation in this code. Data Center Building O. How to Submit a Proposal. Rustam Khaliullin, McGill University. Details Participants Program Lectures.

Other Activities Berni J. February 7, to February 11, New account Lost your password? Registered User Area Login: Council Board of directors SAC. 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.

The CP2K tutorial aims to introduce researchers in the field tutoriwl 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. Other Activities Berni J. All these methodologies are currently receiving significant attention by computational scientists, thus finding potential users in academics as well as industry.

Marcella Iannuzzi, University of Zurich Schools 1st CP2K Tutorial: Topics covered within these three days include: Marcella Iannuzzi, University of Zurich. How to Submit a Proposal.