Welcome to the ONETEP webpage!
ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory.
Read this introduction for more details.
Latest News and Events
28 October 2020
The UK's new supercomputer, ARCHER2 has recently come online. It is a very good machine for ONETEP - which is already available as a module. See here for some performance benchmarks showing scaling of large jobs.
15 September 2020
ONETEP Academic Release version 6.0 is now available. Those with an existing license should contact Jacek Dziedzic for an updated version. Those not yet in possession of a License, see here for the terms (and remember, it is free for UK academics signed up to the CCP9 mailing list).
7 May 2020
The new reference publication for ONETEP has been published in Journal of Chemical Physics! Joe Prentice, Joly Aarons, and James Womack co-ordinated the whole ONETEP team (36 past and present developers) into producing this 37-page magnum opus. It supersedes the 2005 JCP and is now the principal ONETEP reference, which we ask all authors of papers that use the code to cite.
17 January 2020 Two long-standing members of the ONETEP community have recently been appointed to exciting new positions. Jolyon Aarons is shortly to move to China to be an Assistant Professor at Nankai University in Tianjin, and Tim Zuehlsdorff has accepted a position as an Assistant Professor at Oregon State University. We send our congratulations to both and wish them well in establishing their new research groups.
PS: As of today, the ONETEP website has moved to a new home, hosted by the Warwick Linux Hosting Service. If you notice any odd behaviour please contact Nick Hine.
29 August 2019 Karl Wilkinson prize awarded to Subhayan Roychoudhury