CCP9 provides a network which connects UK research groups in electronic structure, facilitates UK participation in the larger European Psi-k Network and supports a number of cutting edge computational codes. The chairman of CCP9 is Prof. Stewart Clark, University of Durham.
Support for CCP9 is provided by members of the Scientific Computation Department at STFC’s Daresbury Laboratory under the joint EPSRC/STFC SLA.The current support team consists of :
- Leon Petit (secretary)
- Jerome Jackson
- Barry Searle
- Manuel dos Santos Dias
- Martin Plummer
Core Support
The Computational Science Centre for Research Communities (CoSeC) supports the advancement of scientific research by developing and strengthening software to analyse and solve increasingly complex problems in multiple disciplines – physics, chemistry, life sciences, engineering, and more.
Methodological Developments
- Development of theories for correlated electron systems
- Spin susceptibilities in all electron codes
- self-interaction correction
Code Developments
- parallelization of W90 library
- Spin-dependent susceptibilities in QUESTAAL
- Spin-orbit coupling in ONETEP
- parallelization of CPKS equations in CRYSTAL
Materials Science collaborations
- THz switching (Sheffield)
- rare earth under pressure (India)
- dielectric function (Rennes)
- magnons (Juelich)
Verification and Validation
- Generation of benchmark all-electron calculations for oxides.
- Assessment of the accuracy of LMF all-electron calculations.
- QUESTAAL/CASTEP verification of DMFT
Administrative and Networking Support
CCP9 Project
Support for writing the CCP9 proposals (statement of need, networking grant, CCP9 renewal proposal including the flagship). Organizing CCP9 community meetings and conferences
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 hands-on courses