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

15 December 2014
Recent ab initio molecular dynamics simulations with ONETEP elucidate the acid-base dissociation mechanisms at the silica-water interface

30 June 2014
Post-doctoral position available in Southampton (Application deadline 22 July 2014)

24 November 2013
New multigrid solver with superior performance on parallel computers dramatically speeds up calculations with ONETEP's implicit solvent model.

21 November 2013
The UK's new supercomputer, ARCHER has recently come online. It is a fantastic machine for ONETEP. See here for some performance benchmarks showing scaling of large jobs.

31 July 2013
Two post-doctoral positions available in Southampton

22nd-27th July 2013
The first ONETEP Coding Retreat took place in Aldeburgh in Suffolk, and provided an invaluable opportunity for the code developers and contributors to interact and improve the code

3 July 2013
Two PhD studentships available in Dublin

12 Jun 2013
Post-doctoral position available in Cambridge

15 May 2013
Post-doctoral position available in Liverpool

22 April 2013
Two PhD studentships available in Southampton

16 February 2013
One PhD studentship available in Southampton

4 February 2013
Three new pieces of exciting work have recently been published with the help of calculations using ONETEP. The 'Focus' pages have been updated to describe them:

  • The Nanostructures and Defects page now describes fascinating work by David O'Regan and co-workers, published in Nature Materials, on a new type of quantum dot that self-assembles in core-shell GaAs/AlGaAs nanowires, and involving ONETEP simulations of up to 12168 atoms!
  • The Biomolecular simulations page now describes Cedric Weber's exciting recent Physical Review Letters paper describing the application of ONETEP Dynamical Mean Field Theory calculations to the heme molecule, investigating its binding to CO and O2.
  • The Methodological Advances page now describes Louis Lee's work on Natural Bond Orbital analysis, which made it onto the front cover of J. Comp. Chem!

28 August 2012
ONETEP Masterclass, 28-31 August. Physics Department, University of Cambridge

22 June 2012
One postdoctoral position and one PhD studentship available in Southampton

15 June 2012
Hold the Front Page! An image from the recent paper on Pulay Forces by Ruiz-Serrano, Hine and Skylaris is the front cover of Journal of Chemical Physics (Vol 136, Issue 23)!

14 December 2011
New 'Focus' pages describing recent developments and applications of ONETEP:

  • Nanostructures and Defects, including investigations of the polarisation of wurtzite-structure nanorods of thousands of atoms
  • Biomolecular simulations, including investigations of protein-protein interfaces and drug optimisation
  • Methodological Advances, including developments to treat strongly-correlated systems, model solvation, correctly describe unoccupied states with local orbitals, and accurately treat the electrostatics of large systems.

News Archive