Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 icon

Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000


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^

CCP3 – Computational Studies of Surfaces





The grant for the current CCP3 flagship project provides funds for T&S at the working group meetings, newsletter printing and distribution, support for conferences and workshops and a visitor’s programme.


For further details on the CCP programme see the first article in Annex 5.
^

Administrative Support


Working Group Meetings: Working group meetings are planned for July, at Daresbury, and during December at the IOP's CMMP meeting in Leicester.


Meetings took place on 9th July 1999 and 20th December 1999 as planned.


Newsletter: Newsletters will be published in July ‘99 and January ‘00 via Email and the WWW pages.


Newsletters published in July 1999 and January 2000 as planned. Available from the web site www.cse.clrc.ac.uk/Activity/CCP3.


^ Web Material: Maintenance and development of the CCP3 Web pages.


Web material maintained and updated.


Conferences/ Workshops: CCP3 will assist in the organisation of a number of surface science meetings, including:




  • Interdisciplinary Surface Science Conference 12, Chester, 29th March - 1st April ’99.

  • Progress in Computational Materials Science, E-MRS Spring meeting, Strasbourg, 1st-4th June ’99.

  • Optical Probes of Surfaces, CCP3 Workshop, Surface Science Research Centre, Liverpool, 29th June ’99.

  • Surface Science of Metal Oxides, Faraday Discussion 114, Ambleside 1-3 September ’99.

  • SRTNet Workshop, Frascati, Italy 20-22nd September ‘99.




CCP3 participated or was involved in organising all of these meetings and in addition funding was provided for the UKCP training day in the use of the CASTEP code.


CCP3 plans to hold a training day at Daresbury during late ‘99, early ‘’00 which will aim to provide 'hands on' experience for non-experts and new postgraduate students with codes from the program library.


Funding for the training day will be included in the CCP3 renewal proposal to be submitted in summer 2000. The original plan had been to submit the proposal somewhat earlier.


^ Visitors’ Programme: Assistance will be provided for researchers of international standing to visit the U. K. in order to attend CCP3 meetings and to visit CCP3 groups. The SLA provides administrative support for this programme. T&S funds for the visits come from the current flagship grant. Visits for the current year will include:




  • Prof. W. Goodman, Texas A&M who will attend ISSC12 and visit Daresbury and the University of Liverpool.

  • Prof. D. Vanderbilt, Rutgers University who will attend FD114 and visit Cambridge and Daresbury




In addition to those noted above the following visits were organised:




  • Dr. H. Tutuncu, Sakarya University, Turkey who visited the Exeter in April 1999.

  • Prof. L. Hedin, University of Lund, Sweden who visited Cardiff and York in June 1999.

  • Prof. R. del Sole visited Cardiff, Liverpool and York in June 1999.

  • Dr Cakmak, Gazi University, Turkey who visited Exeter in August 1999.

  • Prof. D. Saldin, University of Milwaukee-Wisconsin visited Daresbury Laboratory in January 2000.

  • Prof. M. Scheffler, Fritz-Haber, Berlin who visited UCL and ICSTM in January 2000.




Financial Management: Administration of Travel and Substance claims for Working Group meetings and the CCP3 grant.



^

Applications Development and Support

New International Collaboration

CCP3 is a founder member and motivating force behind the developing international body, Synchrotron Radiation Research Theory Network, SRRTNet. Currently the collaboration involves CCP3, Daresbury Laboratory, ESRF (Grenoble), ELETTRA (Trieste), Lawrence Berkeley Laboratory (USA) and the ALS (USA). SRTNet will provide a new mechanism for the development and distribution of computer codes and theoretical tools for interpreting synchrotron radiation experiments. The first workshop will be held in Frascati, Italy, 20th - 22nd September ‘99.


The workshop established a global network with nodes in Japan, USA and Europe, the European activity to be coordinated from Daresbury Laboratory. A proposal to Framework V for an 'Infrastructure Collaboration Network' has been funded to the tune of about £200K. The Network will organise scientific visitors, scientific workshops and training days.


For further details see the article in Annex 5:

The Synchrotron Radiation Research Theory Network - SRRTNet
LEED

The tensor low-energy electron diffraction (TLEED) package has been available in the program library for many years. CCP3 has identified the need for a more accurate, robust and efficient LEED package providing reliable automatic structural determination given measured IV curves. Recent improvements in computer performance allow geometry optimisation to be based on fully dynamical LEED calculations and for the perturbative tensor LEED approach to be used to provide a gradient to guide geometry optimisation. The LEED code will be extensively re-written to produce the DL-LEED package.



Task

Delivery

Restructuring of LEED package, conversion to Fortran90

May ‘99

Accurate geometry optimisation based on fully dynamical LEED calculations

Jun ‘99

Re-introduction of tensor LEED option and gradient

Aug ‘99

Parallelisation over energy points

Sep ‘99

Documentation and testing

Oct ‘99

Release of DL-LEED

Nov ‘99




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