This meeting will consist of invited and contributed talks, and a poster session. This, the 5th meeting in this series, will have three sessions, with invited speakers who will introduce the three main topic areas chosen for this meeting:

• Magnetic/electrical properties: Dr Richard Evans (University of York)
• Transport properties: Dr Paul Bristowe (University of Cambridge)
• Structural properties: Prof Keith Refson (Royal Holloway, University of London)

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 in January.

Agenda

10:00 Coffee

10:30 - 12:00 Session #1: Magnetic/electrical Properties

10:30 - 11:00 Invited speaker: Atomistic spin model simulations of complex magnets - Richard Evans, University of York

11:00 - 11:20 Atomistic modelling of unusual magnetic anisotropy in AFM materials - Sarah Jenkins, University of York

11:20 - 11:40 Quantum Monte Carlo calculations of energy gaps from first principles - Ryan Hunt, Lancaster University

11:40 - 12:00 Does Polaronic Self-Trapping Occur at Anatase TiO2 Surfaces? - John Carey, University of York

12:00 Posters

12:30 Lunch

13:30 - 15:00 Session #2: Transport Properties

13:30 - 14:00 Invited speaker: Interplay between the transport and mechanical properties of hybrid halide perovskites - Paul Bristowe, University of Cambridge.
Please contact the author for presentation details.

14:00 - 14:20 Predicting Electrolyte Properties for Lithium Ion Batteries - Felix Hanke, Dassault Systèmes.
Please contact the author for presentation details.

14:20 - 14:40 Thermal conductivity and chemical order in irradiated computational models of amorphous Ge2Sb2Te5 - Felix Mocanu, University of Cambridge

14:40 - 15:00 First-principles modelling of thermoelectric metamaterials - Phil Hasnip, University of York

15:00 Coffee

15:30 - 17:00 Session #3: Structural properties

15:30 - 16:00 Invited speaker: Keith Refson, RHUL

16:00 - 16:20 Peptide Adsorption and Self-Assembly at Aqueous Graphene Interfaces: Predictions from Advanced Molecular Simulations - Zak Hughes, University of Bradford

16:20 - 16:40 Passivating the Grain Boundaries in CdTe: A First-principles Study - Chuanjia Tong, University of York

16:40 - 17:00 Integration and interoperability of materials modelling and simulation platforms - Martin Thomas Horsch, STFC Daresbury Laboratory

17:00 close

Posters

Atomistic Simulations of BCC-Fe and Ferrite - Adrian Oila, Newcastle University

Calculating muon sites in the iron pnictide FeCrAs using density functional theory – Ben Huddart, Durham University

GAP-models for small molecules - Eszter Szekely, University of Cambridge

Modelling high-precision TEM phase imaging with DFT – Ewan Richardson, University of Oxford

A comparative study of diffusion of carbon vacancies at the h-and k-(0001)-faces at the SiO2/4H-SiC interface – Hind Alsnani, Newcastle University

Exploration of approaches to shock-wave simulations – Jacob Wilkins, University of Oxford

Effect of intermediate valence in the XMCD spectra of gregite (Fe3S4) – Javier Fernandez-Rodriguez, Diamond Light Source

Accelerating CASTEP on CPU-GPU clusters – Matthew Smith, University of Cambridge

Brillouin zone sampling error estimates from k.p perturbation theory – Peter Byrne, University of York

Exchange-correlation functionals from the integration of density and wave-function theories – Timothy Callow, Durham University

Registration and contributions

Thanks to the generous sponsorship of CCP5, CCP9 and UKCP, there are no registration fees, but as numbers are limited, we need you to register. REGISTRATION IS NOW CLOSED.

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 7th December 2018. You should state at the beginning of your abstract if this is a poster or presentation submission e.g. POSTER – Title. You do not have to submit an abstract in order to register.

Key Dates

Closing date for abstract submission / registration: Friday 7th December.

Attendees will be notified as soon as reasonably possible if they have been selected for a contributed talk and/or poster.

Event date: Friday 4th January 2019

Venue

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.

If you have any further questions please do not hesitate to contact the N8 CIR Programme Manager or the Conference Lead Prof. Matt Probert.