CP2K TUTORIAL PDF


0
Categories : Technology

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 .

Author: Nikonos Vojinn
Country: Maldives
Language: English (Spanish)
Genre: Automotive
Published (Last): 21 August 2008
Pages: 184
PDF File Size: 2.23 Mb
ePub File Size: 12.80 Mb
ISBN: 436-3-33107-812-2
Downloads: 4330
Price: Free* [*Free Regsitration Required]
Uploader: Grorn

Participation in the tutorial is free of charge. Although brief introductions will be provided, both for the different. Marcella Iannuzzi, University of Zurich. An forum has been opened at the URL: 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.

Apply for Node Status. 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.

CP2K User Tutorial: “Computational Spectroscopy”

Council Board of directors SAC. Topics covered within these three days include: Indeed, this program package is mainly thought for large scale ab-initio simulations of condensed matter.

The workshop and the Sunday evening reception will be held in building O in room O1. This tutorial is not going to propose lectures on basic theory, but rather to focus on methodologies available in cp2k.

Matthias Krack, Paul Scherrer Institute Schools xp2k CP2K Tutorial: Apply for Node Status. Council Board of directors SAC. Data Center Building O.

  ALURATEK LIBRE EBOOK READER PRO AND PDF

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. The status of each application will be communicated by January 11th Apply for Node Status.

Rustam Khaliullin, McGill University. The University for the Information Society.

tutorials [CP2K Open Source Molecular Dynamics ]

How to Submit a Proposal. 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. Other Activities Berni J.

Council Board of directors SAC. New account Lost your password? Selection will be performed on the basis of the personal curriculum. The goal of fp2k 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. Other Activities Berni J. Other Activities Berni J.

All required software is installed on our cluster and can be used by all participants. New account Lost your password? Hence, recurring topics in the tutorial are the scaling of algorithms, the combination of different levels of theory and of sampling, and tools and strategies for the analysis of results.

February 7, to February 11, Details Participants Program Lectures. All these methodologies are currently receiving significant attention by computational scientists, thus finding potential users in academics as well as industry.

Registered User Area Login: 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.

  CARLEVARO SERIE DIDACTICA PDF

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. How to Submit a Proposal.

Rustam Khaliullin, McGill University Application deadline is January 10th Ideally the participating researchers would then teach less experienced people in their respective delegating groups. Therefore, this tutorial deliberately targets researchers with. CP2K is a suite of modules, comprising a variety of molecular simulation methods at different levels futorial accuracy, ranging from ab-initio DFT, to semi-empirical NDDO tutorkal, to classical Hamiltonians.

Participants will work with their own notebooks, so bringing a notebook to the tutorial is mandatory. Requirements Participation in the tutorial is free of charge. 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 number of participants is restricted to a maximum of 20 attendees. 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 building is located right at the intersection of Mersinweg and Pohlweg, see here for detailed travel instructions. Schools 2nd CP2K Tutorial: Location The workshop and the Sunday evening reception will be held in building O in room O1.