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."