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.

The Science Focus pages describe recent methodological advances and applications of ONETEP to biology and surfaces, nanostructures and defects.

Latest News and Events

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

23 April 2019 Postdoctoral position on method development in ONETEP

4 January 2019 Competition for the Karl Wilkinson prize now open -- deadline 31 May 2019

30 Nov 2018 Save the Date! The next ONETEP Masterclass will be held at Arden Conference Centre, at the University of Warwick, Coventry, United Kingdom, from 27th to 30th August 2019. A signup form will follow in due course, but please start thinking about whether you or any of your colleagues would like to attend.

22 November 2018 Fully funded PhD position on battery materials modelling available for EU and UK applicants

1 August 2018 Gabriel Constantinescu, who was until recently a PhD student in the TCM Group at the University of Cambridge, has won the IOP Computational Physics Group Prize for his thesis, which involves method development within ONETEP and applications of ONETEP to 2D materials systems. Gabriel's thesis, "Large-scale density functional theory study of van-der-Waals heterostructures", is available on the Cambridge repository website. An article by Gabriel will appear in the forthcoming IOP Computational Physics Group newsletter.

News Archive

Page last modified on January 20, 2020, at 12:14 PM