The CASTEP Developers Group

The CDG is a small group of UK academics working in the field of density functional theory and electronic structure calculations. The group was first formed in 1999 to write a plane-wave density functional code from the ground up. Its members were drawn from the research groups in the UKCP consortium, and all had extensive experience with the original CASTEP code.

Current CDG members:

• Matthew Segall - Main author of the code specification, and responsible for all the low-level communications and basis set coding. Also the population analysis algorithms, amongst other things.
• Matt Probert - Responsible for the geometry optimisation and molecular dynamics coding, and keeper of the parameters module amongst other things.
• Stewart Clark - Responsible for the band structure and exchange-correlation functional coding and keeper of the cell module amongst other things. Also co-author of the linear response code.
• Chris Pickard - Responsible all pseudopotential coding, amongst other things. Also co-author of the NMR code.
• Phil Hasnip - Responsible for the electronic minimisation coding, including density mixing and ensemble DFT, amongst other things.
• Keith Refson - Responsible for phonon and E-field calculations and co-author of the linear response code.
• Jonathan Yates - Co-author of the NMR and related spectoscopies code.
• Mike Payne - CASTEP creator and general overseer of the whole project.

Here is a recent photo of the CDG in action taken at the CCF06 conference in the beautiful Towler Institute in Italy.

Former CDG members:

• Phil Lindan - One of the main instigators of the CDG formation and many contributions to the original code specification. No longer in academia.

Other Contributors:

• Peter Haynes - wrote much of the initial density mixing code
• Jim White - many contributions to initial density mixing and electronic minimisation code
• Victor Milman - much bug spotting and fixing throughout code
• Niri Govind - transition state search code
• Michael Gibson - non-local exchange-correlation functionals code
• Paul Tulip - contributions to linear response code
• Vincent Cocula - anti-ferromagnetic initial state code
• Barbara Montanari - contributions to linear response code
• David Quigley - contributions to molecular dynamics code
• Maff Glover - path integral molecular dynamics code

If you have any comments about these pages, you can email Matt Probert as mijp1 at york.ac.uk