The annual N8 HPC / CCP5 / UKCP one-day network meeting will be held at the Bar Convent in York on January 5th 2018. This meeting will consist of invited and contributed talks, and a poster session. This year there will be three sessions, with invited speakers who will introduce the three main topic areas chosen for this meeting:

Functional materials: Dr Andrew Morris (University of Birmingham)

Interfaces and multiscale modelling: Prof Steve Parker (University of Bath)

Ab initio spectroscopy: Dr Dominik Jochym and Dr Peter Byrne (Rutherford Appleton Laboratory)

Although these topics are the main focus of the meeting, contributions from any area of atomistic simulation are welcome. At this event you will meet with leading researchers working with quantum / atomistic simulations from across the UK. Begin the New Year with a simulation! We look forward to meeting you in York next January


10:00  Coffee / registration

Session 1 Functional Materials

10:30 – 11:00 Invited Presentation: Ex nihilo Discovery and Design of Energy Materials –  Dr Andrew Morris , University of Birmingham (Presentation not available).

11:00 – 12:00 Contributed talks

Rationalising point defect substitution in Li-ion cathodes through atomistic statistical thermodynamics approaches – Michael Mercer et al, Lancaster University

Improvements in Thermoelectric Material Performance – Genadi Naydenov, University of York

Exploring the electrostatics of charge corrections for defect calculations in periodic boundary conditions – Thomas Durrant et al, University College London

12:00 Posters

12:30 Lunch

Session 2 Multiscale Modelling

13:30 – 14:00 Invited Presentation: Atomistic Simulation of Interfaces – Prof Steve Parker, University of Bath (Presentation not available).

14:00 – 15:00 Contributed talks

Application of an atomic model for nanoparticle aggregation in environmental matrices – Peyman Babakhani, University of Liverpool (Presentation not available)

Anomalous optical response in atomically thin InSe – Victor Zólyomi, University of Manchester

Computational Molecular Engineering in Interfacial Thermodynamics – Martin Thomas Horsch, American University of Iraq

Building an advanced Biological Simulation System using Atomistic Simulation tools – Stephen McGough, Newcastle University

15:00 Coffee/tea

Session 3 Spectroscopy

15:30 – 16:00 Invited Presentation: Muon-Spin Relaxation from DFT – Dr Dominik Jochym et al (STFC Rutherford Appleton Laboratory)

16:00 – 16:30 Contributed talks

Combined DFT and k.p investigations of the effects of spin-orbit coupling on the optical transitions in mono- and few-layer InSe – S.J. Magorrian, National Graphene Institute, University of Manchester

16:30 – 17:00 Invited Presentation: Electron-Phonon Coupling from First Principles – Dr Peter Byrne (STFC Rutherford Appleton Laboratory)


Registration and contributions
Thanks to the generous sponsorship of CCP5 and UKCP, there are no registration fees, but as numbers are limited, we need you to register using the link

Attendees are invited to submit an abstract of no more than 200 words detailing a topic for a contributed talk or poster. Abstract submission will take place through the registration form. If you are submitting an abstract please do so by Friday 1st December 2017. You should state at the beginning of your abstract if this is a poster or presentation submission e.g. POSTER – Title.

Key Dates:

Closing date for abstract submission: Friday 1st December 2017
Closing date for registration: Friday 8th December 2017
Event date: Friday 5th January 2018


The Bar Convent, situated in central York, is just a five minute walk from the train station and a public Pay and Display car park is also located nearby. Coffee will be available from 10am and a free buffet lunch will be provided at 12.30pm.

Please pass this information on to any colleagues who may be interested in attending. If you have any further questions please do not hesitate to contact or Prof. Matt Probert.

Organising committee:

Prof Stewart Clark, Durham University
Prof John Harding, University of Sheffield
Prof Matt Probert, University of York