This meeting consisted 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)
Session #1: Magnetic/Electrical Properties
Invited speaker: Atomistic spin model simulations of complex magnets - Richard Evans, University of York
Atomistic modelling of unusual magnetic anisotropy in AFM materials - Sarah Jenkins, University of York
Quantum Monte Carlo calculations of energy gaps from first principles - Ryan Hunt, Lancaster University
Does Polaronic Self-Trapping Occur at Anatase TiO2 Surfaces? - John Carey, University of York
Session #2: Transport Properties
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).
Predicting Electrolyte Properties for Lithium Ion Batteries - Felix Hanke, Dassault Systèmes.
(Please contact the author for presentation details).
Thermal conductivity and chemical order in irradiated computational models of amorphous Ge2Sb2Te5 - Felix Mocanu, University of Cambridge
First-principles modelling of thermoelectric metamaterials - Phil Hasnip, University of York
Session #3: Structural properties
Invited speaker: Keith Refson, RHUL
Peptide Adsorption and Self-Assembly at Aqueous Graphene Interfaces: Predictions from Advanced Molecular Simulations - Zak Hughes, University of Bradford
Passivating the Grain Boundaries in CdTe: A First-principles Study - Chuanjia Tong, University of York
Integration and interoperability of materials modelling and simulation platforms - Martin Thomas Horsch, STFC Daresbury Laboratory
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