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
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!
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.