ukcp.ac.uk

UKCP Main/Home Page

The United Kingdom Car-Parrinello Consortium (UKCP) is a group of researchers across the UK who develop `first principles' quantum mechanical techniques for studying atomistic systems and apply them to a very wide variety of systems. UKCP is currently funded as a High-End Consortium by the Engineering and Physics Sciences Research Council (EPSRC). 2015 Rayleigh Medal awarded to Prof. Chris Pickard. The Institute of Physics. Has awarded UKCP member Prof. Chris Pickard the 2015 Rayleigh Medal and Prize.

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UKCP Main/Home Page | ukcp.ac.uk Reviews

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The United Kingdom Car-Parrinello Consortium (UKCP) is a group of researchers across the UK who develop `first principles' quantum mechanical techniques for studying atomistic systems and apply them to a very wide variety of systems. UKCP is currently funded as a High-End Consortium by the Engineering and Physics Sciences Research Council (EPSRC). 2015 Rayleigh Medal awarded to Prof. Chris Pickard. The Institute of Physics. Has awarded UKCP member Prof. Chris Pickard the 2015 Rayleigh Medal and Prize.

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UKCP Main/Home Page | ukcp.ac.uk Reviews

https://ukcp.ac.uk

The United Kingdom Car-Parrinello Consortium (UKCP) is a group of researchers across the UK who develop `first principles' quantum mechanical techniques for studying atomistic systems and apply them to a very wide variety of systems. UKCP is currently funded as a High-End Consortium by the Engineering and Physics Sciences Research Council (EPSRC). 2015 Rayleigh Medal awarded to Prof. Chris Pickard. The Institute of Physics. Has awarded UKCP member Prof. Chris Pickard the 2015 Rayleigh Medal and Prize.

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ukcp.ac.uk

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UKCP Main/Home Page

http://www.ukcp.ac.uk/pmwiki.php/Main/HomePage

The United Kingdom Car-Parrinello Consortium (UKCP) is a group of researchers across the UK who develop `first principles' quantum mechanical techniques for studying atomistic systems and apply them to a very wide variety of systems. UKCP is currently funded as a High-End Consortium by the Engineering and Physics Sciences Research Council (EPSRC). UKCP sponsored the CASTEP Training Workshop. Reproducibility in density functional theory calculations of solids. And the Edinburgh Parallel Computing Centre.

2

UKCP UKCP/Software

http://www.ukcp.ac.uk/pmwiki.php/UKCP/Software

The UKCP consortium has a particular emphasis on developing software for high-performance computational simulations of material and chemical properties. There are three major simulation packages developed by UKCP and its members:. Of 1,000 - 10,000 atoms depending on which chemical elements are present and the computational resources available. In contrast to CASTEP's. Cubic scaling, CONQUEST. Use different algorithms which scale linearly with system size. Whilst these algorithms are slower for small...

3

UKCP UKCP/Members

http://www.ukcp.ac.uk/pmwiki.php/UKCP/Members

The UKCP consortium is one of the longest-running. High-End Consortia in the UK, and has been funded almost continuously by EPSRC since the 1990s. It has been chaired by Dr Matt Probert (University of York) since 2007. Each full member of the consortium represents one or more academics and research groups in their respective institutions. The present membership is:. Physics, University of Edinburgh. Physics, University College London. Materials, University of Cambridge. Physics, University of Durham.

4

UKCP UKCP/What UKCP Does

http://www.ukcp.ac.uk/pmwiki.php/UKCP/WhatUKCPDoes

UKCP develops the methods and software to perform computer simulations of a wide range of chemical and material systems. These methods may be applied to a vast range of chemical, physical and materials-related problems, and a selection of recent studies is given below:. Beating the Stoner criterion using molecular interfaces. Ligand Binding and Positional Disorder in Pentlandite. Electron- phonon coupling and anharmonic vibrations in materials. Page last modified on April 29, 2016, at 11:00 AM.

5

UKCP Main/Home Page

http://www.ukcp.ac.uk/pmwiki.php/Main

The United Kingdom Car-Parrinello Consortium (UKCP) is a group of researchers across the UK who develop `first principles' quantum mechanical techniques for studying atomistic systems and apply them to a very wide variety of systems. UKCP is currently funded as a High-End Consortium by the Engineering and Physics Sciences Research Council (EPSRC). UKCP sponsored the CASTEP Training Workshop. Reproducibility in density functional theory calculations of solids. And the Edinburgh Parallel Computing Centre.

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castep.org

CASTEP/Links

http://www.castep.org/CASTEP/Links

There are a growing number of CASTEP questions and answers on the CASTEP forum. At JISC. You should browse the archives to see if your question has already been answered before, and if not, then ask it there. Many members of the CASTEP user community as well as all the CDG will then see your message and be able to respond. Download site for UK academic users, as well as bug tracking. The United Kingdom Car-Parrinello Consortium ( UKCP. Page last modified on January 22, 2015, at 02:20 PM.

www-img.msm.cam.ac.uk

Atomistic Simulation Group, Department of Materials Science & Metallurgy, Cambridge

http://www-img.msm.cam.ac.uk/index.html

Department of Materials Science and Metallurgy. Department of Materials Science & Metallurgy. Correlation between theory and experiment is of major interest as is the comparison of results obtained using different methodologies. Typical approaches in current or recent use include pair potentials, tight-binding and total energy pseudopotential calculations. The group is a member of the United Kingdom Car-Parrinello Consortium ( UKCP. Journal of Materials Chemistry C. 1 pp 7363-7370 (2013). 6, 4, 3 or 2) a...

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ukcp.ac.uk

UKCP Main/Home Page

The United Kingdom Car-Parrinello Consortium (UKCP) is a group of researchers across the UK who develop `first principles' quantum mechanical techniques for studying atomistic systems and apply them to a very wide variety of systems. UKCP is currently funded as a High-End Consortium by the Engineering and Physics Sciences Research Council (EPSRC). 2015 Rayleigh Medal awarded to Prof. Chris Pickard. The Institute of Physics. Has awarded UKCP member Prof. Chris Pickard the 2015 Rayleigh Medal and Prize.

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