CCP9 - Computational Electronic Structure of Condensed Matter

The SLA core support for CCP9

Administrative and Scientific Support

The members of the Band-Theory Group at Daresbury have the following responsibilities:

  • M. Lueders is CCP9 secretary, W.M. Temmerman is vice chairmen
  • Spokespersons of the CCP9 Working Groups:
    • W.M. Temmerman for correlated electrons systems
    • L. Petit for actinides
  • Members of Psi-k management board:
    • W.M. Temmerman is vice chairman
    • Z. Szotek is editor of the newsletter
  • W. M. Temmerman is director of the Daresbury node of CECAM.
  • P. Durham is member of the CECAM Council and also member of the CECAM president's group.

CCP9 Project: The Band-Theory Group at Daresbury provided support for writing the CCP9 proposals (statement of need, networking grant, CCP9 renewal proposal including the flagship).

Psi-k Project: Administration of Psi-k.org. Vice chairman of Psi-k.org. Report to Charity Commission.

Newsletter: Six Psi-k Newsletters (which include a scientific highlight) per annum (http://www.Psi-k.org/newsletters.html).

Web Material: Development and maintenance of the Psi-k web pages (http://www.Psi-k.org) which includes CCP9 (http://www.ccp9.ac.uk), Band Theory Group (http://www.cse.scitech.ac.uk/btg/).

Conferences/Workshops: Co-ordination of the programme of the yearly Psi-k and CECAM workshops (http://Psi-k.dl.ac.uk/index.html?workshops_2010). Organization of the Psi-k Training Graduate School. Training courses were delivered at a number of events including Physics by the Lake, the NWU training courses at Manchester and for the midland alliance universities post-graduate programme.

Applications Development and Support

Methodological Developments

  • Development of theory of fluctuations for correlated systems with Balazs Gyorffy, James Annett (Bristol) and Julie Staunton (Warwick).
  • Development of the LSIC-KKR-CPA (HUTSEPOT)
  • Investigations of spin-orbit and relativistic effects in collaboration with Paul Strange (Kent)

Code Developments

  • Support and development of the KKR package in collaboration with the MPI and University of Halle (and the UK groups mentioned in Bristol, Warwick and Kent). This consists of increasing the functionality (L-SIC, NL-CPA, DLM, etc.)
    • Merge the L-SIC codes with the susceptibility codes for the study of the finite temperature magnetic properties.
    • Implementation of full-potential KKR
  • Support and development of SIC-LMTO code in collaboration with ORNL/Zurich:
    • Include XML support for IO
    • Implement method to derive initio tight binding Hamiltonians
    • Implement spin-orbit coupling
    • Test different Wannier function optimizations

Demonstration and Evaluation Projects

  • Demonstration projects utilising various implementations of the Self-Interaction-Corrected Local-Spin-Density (SIC-LSD) codes to the description of correlated electron systems. Work done in collaboration with Balazs Gyorffy, James Annett (Bristol) and Julie Staunton (Warwick).
  • Support of applications of the Self-Interaction-Corrected Local-Spin-Density (SIC-LSD) codes to rare-earth and actinide compounds. Work done in collaboration with A. Svane (Aarhus).
  • Electronic structure studies of correlated electron systems, in particular high TC compounds, in collaboration with T. Schulthess (Zurich)
  • Support of applications of Self-Interaction Corrected Local-Spin-Density (SIC-LSD) to d-electron systems, such as transition metal oxides. Work done in collaboration with J. Staunton (Warwick) and international collaborators.