ONETEP CCP9 flagship

PI: Prof. Nick Hine, Warwick University

The CCP9 Flagship project  "Excitations in Complex Environments: Multiphysics embedding for large scale electronic structure" (PI Nick Hine, Warwick University) will be funded by EPSRC.

In 2016 there was an EPSRC call for "Computational Science and Engineering: Software Flagship Projects", in which CCP9 supported a proposal led by Nicholas Hine, Peter Haynes, Arash Mostofi, Chris Skylaris and Jacek Dziedzic entitled "Excitations in Complex Environments: Multiphysics embedding for large scale electronic structure", involving development of the ONETEP Linear-Scaling DFT package for excited state calculations. This project is just past its halfway stage and we have made excellent progress in expanding the capabilities of the code and making it more useful for the CCP9 Community.

We ran a ONETEP coding retreat near Peterborough in 2018, which finalised the release of version 5.0 of the code, which is currently available to all CCP9 members. The project has recruited three PDRAs: Dr Joe Prentice at Imperial, who with Robert Charlton has worked on functionality enabling DFT-in-DFT embedding calculations (WP1); Dr James Womack at Southampton, who with Jacek Dziedzic has worked on dramatically increasing the speed and scaling of exact exchange calculations in DFT and TDDFT (WP2); and Dr Jolyon Aarons at Warwick, who has worked on excited state forces (WP3). All three work packages have resulted in code improvements which we plan to make available in upcoming Academic Releases v5.2 and v5.4.

Following a successful ONETEP Masterclass in 2017, funded by the CSE Flagship project and by CCP9, we are now running another event in August 2019 at Warwick. A number of places are still available and we encourage CCP9 members to apply at http://