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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^

CCP9 - Electronic Structure of Solids




The grant for the current CCP9 flagship project provides funds for T&S at the working group meetings, newsletter printing and distribution and support for conferences and workshops. A flagship project on GW calculations has been resubmitted recently.



^

Administrative Support


Working Group Meetings: Secretary of the CCP9 Working Group.

  • Coordinator of the TMR Network: Interface Magnetism (September ‘96-August ‘00);

  • Node leader in TMR Network: Electronic structure calculations of materials properties and processes for industry and basic sciences (March ‘98-March ‘02);

  • ESF: Secretary ESF Programme on Electronic Structure Calculations for Elucidating the Complex the Complex Atomistic Behaviour of Solids and Surfaces (November ‘98-December ‘02);




CCP9 Working Group meetings take place informally around the series of workshops detailed below which have been organised as part of the activities listed above.


Newsletter: Six Psi-k Newsletters per annum. Maintenance of Majordomo Psi-k mailing list.


Newsletters published in April, June, August, October and December 1999 and February 2000. Available at: http://psi-k.dl.ac.uk


Web Material: CCP9, Psi-k, and Interface Magnetism. Maintenance and development of web pages.

Most effort put into maintaining and developing the Psi-k web pages.


Conferences/ Workshops:

  • Organisation and code preparation for the Hands-on MCD course in Daresbury April 26-30 ’99.




Organisers: M. Lueders and W.M. Temmerman. A detailed report can be found in the June 1999 Psi-k Newsletter #33.




  • Organisation of the Workshop Magnetic Moments of Actinides, Daresbury June 4-5 ’99.




Organisers: G. van der Laan and W.M. Temmerman. A detailed report can be found in the August 1999 Psi-k Newsletter #34.




  • Organisation of the Mid-Term Review of the Interface Magnetism Network March 27- April 1 ’99.



Interface Magnetism: 3rd Annual Meeting, Aussois 28-31 March 1999. Organisers: H. Dreysse and W.M. Temmerman. A detailed report can be found in the June 1999 Psi-k Newsletter #33.




  • Organising work for the Psi-k Conference August 22-26 ’00.




Administrative work: Preparation for Psi-k 2000 conference.



In addition to the meetings noted above organisational support was provided to a number of other meetings:


Hydrogen in Semiconductors, Exeter 14-17 April 1999. Organiser: R. Jones. A detailed report can be found in the June 1999 Psi-k Newsletter #33.



Mini KKR Workshop, Daresbury 17 November 1999. Organiser: W.M. Temmerman. A detailed report can be found in the December 1999 Psi-k Newsletter #36.



Mesoscopic Superconductors and Hybrid Structures, Lancaster 17-19 December 1999. Organisers: Vladimir Falko, Bernard Pannetier and Colin Lambert. A detailed report can be found in the February 2000 Psi-k Newsletter #37.


The VI Bristol Workshop on the Bogoliubov-de Gennes Equations, Bristol 14-16 April 2000. Organisers: J.F. Annett, K.P. Duncan, E.K.U. Gross and B. L. Gyorffy. A detailed report can be found in the April 2000 Psi-k Newsletter #38


Visitors’ Programme: Administrative support is provided for the visitor programme, with T&S for the visits provided by the various TMR and ESF networks.


Financial Management: Administration of T&S grants.


^

Applications Development and Support


  • Support to the CCP9 Flagship Project on Surface Magnetism. Development of complementary LMTO and KKR codes. In particular, a layer KKR and photoemission code and a real space KKR code using sparse matrix technology. Currently being applied to Fe, Co and Ni systems.




The persistence of magnetism in ultrathin nickel films on different copper surfaces has been studied using a real-space layer KKR code.


For further details see the articles in Annex 7:

Theoretical Study of Magnetic Layers of Nickel on Copper: Dead or Alive?




  • Adding new functionality to the Self-Interaction-Correction Local-Spin-Density (SIC-LSD) codes in support of (a) the Keele work on valency in rare-earth compounds in particular: S, Se and Te; (b) the Sheffield work on Colossal Magnetoresistance materials Ca and La MnO3; (c) the Bristol work on high Tc materials.




The SIC-LSD has been developed and applied to model a series of rare-earth compounds. These calculations enable accurate predictions of the valency and lattice size of these systems as a function of atomic number.


For further details see the articles in Annex 7:

Understanding the Valency of Rare Earths from First Principles Theory and Electronic Configuration of Yb Compounds.


The collaboration with Sheffield involves ongoing supervision of a Ph. D. student. The ongoing collaboration with Bristol concerns an investigation into valence fluctuations in YBCO materials.




  • Support of the CCP9 Project on Bogoliubov-de Gennes: development of codes to calculate the penetration depth of high Tc materials.




Semi-phenomenological methods have been used to calculate the magnetic penetration depths along the a and b axes as a function of temperature for various dopings of YBCO.


For further details see the article in Annex 7:

Penetration Depth and its Doping Dependence in YBa2Cu3O7-δ.




  • Support of the experimental work on magneto circular dichroism on the SR: adding new functionality to the existing codes.




Further developments in this area rest on the completion of a relativistic version of the real-space KKR method being developed as part of the first project referred to in this section.




  • Incorporate an improved treatment for electron-positron correlations in electron-positron momentum density codes.




The weighted density approximation to the electron-positron correlation function has been shown to predict ACAR spectra and positron lifetimes for Si in good agreement with experiment.


For further details see the article in Annex 7:

Electron-positron Correlations in Silicon.







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