Iain Bethune
Technical Programme Manager
Research Software Engineering Group Leader

Contact Details

Address: S.19 Hartree Centre,
Sci-Tech Daresbury,
WA4 4AD,
Email: iain.bethune@stfc.ac.uk
Tel: +44 (0) 1925 603735
Mob: +44 (0) 7598317015
Twitter: @IainBethune
Skype: iainbethune


Iain joined the Hartree Centre in June 2017 as Technical Programme Manager for the Innovation Return on Research (IROR) programme. IROR is a 5 year joint research and development programme with IBM Research, aiming to produce an 18-24 month competitive advantage for UK industry, and to develop digital assets which can be exploited as part of other Hartree projects and collaborations. Iain is also studying a part-time PhD programme in Physics at University of Edinburgh, developing the Molecular Integration Simulation Toolkit.

From 2008 to 2017, Iain worked at EPCC, specialising in performance analysis and optimization of HPC applications. He collaborates with a range of researchers around the UK and Europe in fields as diverse as Computational Chemistry, Mathematics, Fluid Mechanics and Biomechanical Engineering, developing scalable software to allow researchers to harness HPC resources such as HECToR and ARCHER - the UK National HPC Services - and the European PRACE infrastructure. Most of his work has been in the area of Atomistic Simulation, and he is a developer on the CP2K project - a powerful program enabling Density Functional Theory and other atomistic modelling techniques to be applied a diverse range of systems using tens of thousands of CPU cores at a time.

Prior to joining EPCC, Iain earned a First Class BSc. (Hons) in Computer Science & Physics from Edinburgh University in 2005 before spending two and a half years working for IBM on SAN storage virtualization.

In his limited spare time, Iain enjoys ultra-marathon / trail running and is an avid space exploration and research enthusiast.

Current Projects

Previous Projects


Journal Articles

Conference Papers / talks

Technical Reports & White Papers



Supervision of Research Projects


A list of programs which Iain has contributed to the development of:


A list of grants which Iain has held:
Project NameRoleSourceStartEndValue
Data-Driven Coarse-Graining using Space-Time Diffusion MapsNamed ResearcherEPSRCJan-17Dec-19£304,822
A Flexible Software Interface for Molecular ModellingProject PartnerEPSRC IAADec-16Apr-17£12,686
Scalable and portable molecular integration with the MIST libraryProposerARCHER eCSEAug-16Feb-18£65,250
CP2K - Electron Transport based on Non-Equilibrium-Green's-Functions MethodCo-proposerARCHER eCSEDec-16Nov-17£120,000
TPLS: 3D Decomposition and Gas/Liquid FlowsCo-proposerARCHER eCSEAug-16Aug-17£79,750
Accelerating impact by deploying advanced modelling techniques in multiphase flow to the chemical process industryProject PartnerEPSRC IAAMar-16Dec-16£54,096
CP2K - scalable Density Functional TheoryCo-proposerARCHER eCSEDec-15Feb-17£87,000
VOX-FE - new functionality for new communitiesCo-proposerARCHER eCSEApr-15Jun-16£21,700
Local excitement in CP2KCo-proposerARCHER eCSEDec-15Dec-16£120,000
Large scale voxel based modellingCo-proposerARCHER eCSEMay-14Mar-15£50,700
TPLS: Optimised Parallel I/O and VisualisationCo-proposerARCHER eCSEApr-14Jan-15£57,900
SI2-CHE: Collaborative Research: Developing First Principles Monte Carlo Methods for Reactive Phase and Sorption Equilibria in the CP2K Software SuiteCo-IEPSRCSep-13Sep-16£15,000
SI2-CHE: ExTASY: Extensible Tools for Advanced Sampling and analYsisCo-IEPSRCJul-13Sep-16£277,000
Modelling Complex Oxides using CP2K on Intel Xeon PhiProposerPRACE-1IP Ext.Jul-13Dec-136 person-months
Boiling in microchannels: integrated design of closed-loop cooling system for devices operating at high heat fluxesProject PartnerEPSRCMay-13Oct-13£23,000
Evaluating CP2K on Exascale Hardware: Intel Xeon PhiProposerPRACE-3IPJan-13Jun-136 person-months
Performance enhancement and optimization of the TPLS and DIM two-phase flow solversCo-proposerHECToR dCSESep-12Apr-13£75,000
High Performance MP2 for Condensed Phase SimulationsCo-proposerPRACE-2IPApr-12Oct-126 person-months
Adding Parallel I/O to PARA-BMUCo-proposerHECToR dCSEFeb-12Sep-12£39,000
HPC simulations of complex solids and clusters using static lattice techniquesCo-IEPSRCOct-11Sep-13£75,000
CP2K: Scalable Atomistic Simulation for the PRACE communityCo-proposerPRACE-1IPJun-11Jun-1210 person-months
Million Atom KS-DFT with CP2KCo-proposerPRACE-1IPDec-10May-116 person-months
CP2K - Sparse Linear Algebra on 1000s of coresCo-proposerHECToR dCSEOct-10Dec-11£56,000
Improving the performance of GWWCo-proposerHECToR dCSEFeb-10May-10£38,000
Improving the scalability of CP2K on multi-core systemsCo-proposerHECToR dCSESep-09Sep-10£56,000

Employment & Education

2017 - Present Technical Programme Manager, Hartree Centre, Science and Technology Facilities Council
2012 - Present PhD Student (part-time), Physics, The University of Edinburgh
2012 - 2017 Project Manager, EPCC, The University of Edinburgh
2008 - 2012 HPC Applications Consultant, EPCC, The University of Edinburgh
2005 - 2008 Software Engineer, IBM United Kingdom Ltd.
2001 - 2005 BSc. (Hons) 1st Class, Computer Science and Physics, The University of Edinburgh