Support for CCP9

Support for CCP9 is provided by members of the Scientific Computation Department at STFC's Daresbury Laboratory under the joint EPSRC/STFC SLA.

  • Leon Petit (CCP9 secretary)
  • Jerome Jackson
  • Barry Searle
  • Damian Jones

Core Support

Methodological Developments

  • Development of theory of fluctuations for correlated systems with Julie Staunton (Warwick).
  • Development of the LSIC-KKR-CPA (HUTSEPOT).

Code Developments

  • Support and development of the KKR package in collaboration with the MPI and University of Halle (and the UK group in Warwick). 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.
  • Implement SIC in full-potential LMTO code (LMF).

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, in particular applications to magnetocaloric materials. Work done in collaboration with Julie Staunton (Warwick).
  • Support of applications of the Self-Interaction-Corrected Local-Spin-Density (SIC-LSD) codes to rare-earth and actinide compounds.

Verification and Validation

  • Generation of benchmark all-electron calculations for all the elements.
  • Assessment of the accuracy of LMF all-electron calculations.
  • Assessment of the quality of pseudopotentials.

Administrative and Networking Support

CCP9 Project

Support for writing the CCP9 proposals (statement of need, networking grant, CCP9 renewal proposal including the flagship).

Psi-k Project and Highlights

Production of Psi-k Highlights, Administration of Psi-k.org. Chairmanship of Psi-k.org and reporting role to the Charity Commission.

Web Material

Development and maintenance of the Psi-k (http://psi-k.net) and CCP9 (https://www.ccp9.ac.uk)

Conferences/Workshops

Co-ordination of the programme of the yearly Psi-k (http://psi-k.net/workshops/) and CECAM (https://www.cecam.org/workshops.html) workshops. Organization of the Psi-k Training Graduate School and training courses delivered at a number of events, such as "Physics by the Lake."