29 August 2019 Karl Wilkinson prize awarded to Subhayan Roychoudhury
23 April 2019 Postdoctoral position on method development in ONETEP
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.
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.
11 May 2017
A new EPSRC-funded project led by Nicholas Hine, along with Chris Skylaris, Jacek Dziedzic, Peter Haynes and Arash Mostofi is about to get underway! "Excitations in Complex Environments: Multiphysics embedding for large scale electronic structure" is the CSE Flagship project for the CCP9 Consortium.
As part of this project, we are looking to hire two new Postdoctoral Research Associates. The first position, at University of Warwick, will be to work on the development of methods for excited state forces, and consequently geometry optimisation and molecular dynamics. Click here to apply. The second position, at Imperial College London, will be to work on embedding methods for excited state calculations. Go to this page, select “Job Search” and enter the job reference no EN20170130LE to apply. Joint applications for both positions are encouraged.
11 May 2017
ONETEP is now supported by NOMAD.
9 August 2016
Danny Cole and Nicholas Hine have written a Topical Review for J. Phys. Condens. Matter entitled "Applications of Large-Scale Density Functional Theory in Biology". Methodology available in ONETEP and Applications performed with ONETEP both feature extensively.
See J. Phys. Condens. Matter 28, 393001, Topical Review (2016)
17 June 2016
Postdoctoral Research Associate at Imperial
4 December 2015
Fully funded PhD positions in Southampton open to EU applicants
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.
19 July 2011
PhD studentship available in Southampton
2 June 2011
Two more PhD studentships available
25 February 2011
PhD Studentship available
13-16 April 2010, Cambridge UK
ONETEP Spring School
16 April 2009
PhD Studentship available
11 February 2009
Academic User Licence now available
8-10 July 2008, Cambridge UK
ONETEP Summer School