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

21 April 2015
Fully funded PhD position in Southampton open to applicants from the EU

23 January 2015
Post-doctoral and PhD positions available at Imperial (closing date 21 February 2015)

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.

News Archive