Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8

Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8


New Software
During the current year a number of new packages will be added to the CCP3 library.

^ Metal-cluster / Surface interactions – a very exciting development in surface science is the controlled Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 adsorption of small metal clusters on surfaces. Several CCP3 groups have been involved in experimental and theoretical studies of these systems. The need for a general-purpose code for modelling cluster surface Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 interactions was recognised at the December working group meeting and this was chosen as the subject for the next flagship project. DL-staff will collaborate with CCP3 groups to develop and submit the Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 proposal for April 2000.


A new flagship grant proposal on the development of methods for the investigation of clusters on surfaces was prepared and submitted in early 2001. This grant was unsuccessful.


PAD – full multiple scattering Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 cluster based angle resolved photoemission code suitable for studies of photoelectron diffraction, auger electron diffraction and ARUPS data. Provided as a component of a new collaboration between Daresbury and Prof. D. Saldin Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8, of the University of Milwaukee-Wisconsin USA.

Holo - Holographic Inversion of photoelectron diffraction spectra provided as part of a collaboration with Prof. van Hove of the Lawrence Berkeley Laboratory, California, USA.

FEFF Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 88 – DL site licensing of the x-ray adsorption (EXAFS and XANES) code from John Rehr’s group at the University of Washington, USA; provided as part of the SRRTNet Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 collaboration.
DL Visualize
DLV provides an integrated graphics environment for studies of surface structure and properties. It provides a very important mechanism for the use of CCP3 software by non-experts. During Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 1999 data management and job control tools were added to the code. An application programmer interface has been designed and will be implemented during 2000 – this will allow a variety of programs to be interfaced Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 to DLV. A new structural definition is also required – the semi-infinite surface – to support many of the diffraction codes.




Task

Delivery

Interface template & API

Apr ‘00

Crystal Interface

May ‘00

Semi-infinite structural model (creation, editing and display)

June Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 ’00

DL-LEED Interface

Aug ‘00

Version 2.1 contains functionality to calculate and display LEED patterns with both single and multiple domains, identification of Miller indices, remote job submission and a GUI to CRYSTAL 98. For Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 further details see the article in Annex 5: DL Visualize
Demonstration Projects
A number of projects to demonstrate the use of new techniques developed within the collaboration are undertaken each year Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8. The technical reports and publications resulting from this work are an important mechanism for dissemination of CCP3's expertise to the wider scientific community. Projects are currently planned in the following areas:







For applications of the CRYSAL software see the articles in Annex 5:

A Systematic Investigation of Al2O3(0001) and its Interactions with Palladium.

On the Prediction of Band Gaps Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 from Hybrid Density Functional Theory.

The Stability of Polar Oxide Surfaces: Ab Initio Studies of the ZN(0001) and (0001bar).

Ab Initio Studies of the ZnO(101bar0) and (112bar0) Surfaces.



^ CCP5 - Computer Simulation of Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 Condensed Phases



The grant for the current CCP5 flagship project provides funds for T&S at the working group meetings, newsletter printing and distribution, support for conferences and workshops Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 and the visitor’s programme. The workplan was approved at a Working Group meeting on December 22nd 1999.


CCP5 was established in 1980 as one of several Collaborative Computational Projects to exploit the emerging power of Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 modern supercomputers. CCP5 initially focused on the simulation of liquids, but today covers a much wider brief, including materials modelling, First principles simulations and mesoscale systems. The Chairman is Dr. John Harding Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 (UCL) (from January 2001) replacing Prof. David Heyes (University of Surrey). Permanent Daresbury staff support is provided by Drs W Smith and M Leslie.


For further details see the report in Annex 6: CCP5: Computer Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 Simulations of Condensed Phases.
^ Administrative Support
Working Group Meetings: 1 Steering Panel meeting per annum and 3 Executive Committee meetings per annum.


CCP5 is managed by an Executive Committee composed of Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 the Chairman, six academic researchers (elected by ballot) and the Daresbury support staff. The committee responds to the needs of the academic community. In 2000-2001 the Executive Committee met on 4th April, 3rd October (2000) and 1st Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 February (2001). The current membership is: J. Anwar (King's College London), M. Dove (Cambridge University), J. Gale (Imperial College, London), R. Johnston (Birmingham University) J. Melrose (Unilever), and Dr. Mark Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 Wilson (University of Durham)

In 2000-2001


Newsletter: Two issues per annum distributed via the Web. www.dl.ac.uk/CCP/CCP5/newsletter_index.html.


No newsletters were issued in this period. The Executive Committee Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 approved the redirection of effort towards the updating of the Web site.


^ Web Material: Maintenance of the CCP5 and DL_POLY WWW pages. These will be ported to the new format Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 in 2000. Maintenance of the CCP5 membership and mailing lists and the DL_POLY user registration and mailing list.


Weekly updating of the web with new events etc.


^ Conferences/ Workshops: The CCP5 Summer School (June Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8/July 2000), CCP5 workshops (2 Daresbury workshops) and the CCP5 Annual Meeting (September 2000).


The Annual Meeting for 2000 took place at Surrey. The subject was "Molecular Simulation in the 21st Century". The speakers included Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8:

R. M. Lynden-Bell (The Queen's University of Belfast, UK);

J.-L. Barrat (Université Claude Bernard Lyon 1);

B. Leimkuhler (University of Leicester);

P.A. Madden (Oxford University);

W.G. Hoover Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 (University of California); and,

Ugur Tüzün (University of Surrey).


A workshop on "Long Ranged Forces in Simulation" took place at Daresbury Laboratory on 15 December 2000, with 20 participants from the United Kingdom and Europe Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8. The subject matter ranged over both electrostatic and hydrodynamic forces.


A workshop on: "Calcite and related materials: growth and dissolution" was held in January 2001 at Reading. About 41 people gathered in the Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 first week of the New Year to discuss the problems associated with growth and dissolution of materials. Much, though not all, the work presented here was associated with calcite. Phosphates Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8, sulphates, clays and zeolites also put in an appearance. A particularly valuable feature of the meeting was the discussions between the modellers and experimentalists.


A workshop on: "Multiscale Algorithms for Simulation of Materials and Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 Fluids" was held at Imperial College, London on 2-4 April 2001. Organised by S. Reich (Imperial College, s.reich@ic.ac.uk) and D. Heyes (University of Surrey, d.heyes@surrey.ac.uk), this Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 workshop was partly sponsored by The London Mathematical Society and The University of Surrey Numerics Network. There were about 40 attendees.


^ Visitor’s Programme: Two invitations.


CCP5 regularly sponsors visits to the UK by Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 experts in molecular simulation. Those invited generally visit several UK research laboratories to give lectures and take part in discussions.


Dr. John S. Tse of the Steacie Institute for Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 Molecular Science, National Research Council of Canada visited the UK 22 - 29 January 2001. He visited University College London, Daresbury Laboratory and the Universities of Warwick and Edinburgh, giving a seminar at each location.


CCP5 provides limited support Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 for new collaborative ventures, in the form of travel money. Current collaborations are:


Dr. N.B Wilding, Dept. of Mathematical Sciences, Liverpool University, and Dr. P. Sollich, Dept. of Maths, Kings Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 College, London will perform a programme of Monte Carlo simulations to study the effects of particle size variations (polydispersity) on the phase diagram of a system of hard spheres.

D.C Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8. Sayle RMCS, Cranfield Uni. Swindon, and G.W. Watson, Trinity College, Dublin will develop a 'simulated amorphisation and recrystallisation' methodology to explore structural features that evolve within a supported material.


Finance: Administration of the Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 2000/2001 - 8 CCP5 grant fund, provision of conference and workshop funds. Travel and subsistence claims for committee members and visiting speakers. Reports of financial status to Executive and Steering Committees.




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