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
29 February 2012 NEW
Two PhD studentships available in Southampton
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.
15 September 2011
PDFs describing the use of specific aspects of functionality in the code are now available on the Documentation pages
19 July 2011
PhD studentship available in Southampton
28 June 2011
Information and Final Schedule for MasterClass 2011 now available
2 June 2011
Two more PhD studentships available
5 May 2011
Postdoctoral position and PhD studentships available