MMM Hub Conference 2018

An exciting annual event for the materials and molecular modelling HPC community.  Providing a platform for the world-class science taking place at this specialist HPC centre

Wednesday 5th - Friday 7th September 2018
Time: 1.30pm Wednesday 5th to 1.00pm Friday 7th
Venue: Institute of Education, 20 Bedford Way, London
Contact: Karen Stoneham
Tel: 0207 679 7306

The Thomas Young Centre and its partners; the University of Kent, University of Oxford, Queen’s University Belfast and the University of Southampton are proud to present the MMM Hub Conference 2018. 

The conference will be a marrying of HPC and materials modeling, with the aim of increasing cohesion across the UK modelling community, involving an impressive lineup of prominent international and UK based speakers, joining us to talk about and discuss their recent research in materials modelling and HPC-related research. 

Addressing the future of HPC, the development of new architectures and possible new Exascale initiatives, the conference will be packed with fascinating talks, and we are pleased to host representatives from Intel and OCF Plc.


Wednesday 5 September

13:30 - 14:00 Registration with tea and coffee

14:00 - 14:15 Welcome and introduction fo the MMM Hub Conference 2018

14:15 - 15:00 Prof Fred Manby - University of Bristol

Density functional theory and quantum embedding

15:00 - 15:30 Prof Chris-Kriton Skylaris - University of Southampton

Simulations of platinum nanoparticle catalysts with large-scale Density Functional Theory

15:30 - 16:00 Prof Andrew Morris - University of Birmingham

Ab Initio Prediction of the Structure and Properties of Extreme Nanowires Encapsulated within Carbon Nanotubes

16:00 - 16:30 Break

16:30 - 17:15 Prof Renata Wentzcovitch - Columbia University

Spin crossover in iron in lower mantle minerals

17:15 - 17:45 Prof Carla Molteni – King’s College London

Exploring molecular conformations in biologically relevant systems

17:45 - 18:00 Susan Morrell - EPSRC

e-infrastructure in UKRI: What does the future hold?

Thursday 6 September

09:00 - 09:30 Break

09:30 - 10:15 Prof Yanming Ma - Jilin University

Recent Development on Swarm-intelligence base CALYPSO Structure Prediction Method

10:15 - 10:45 Dr Kim Jelfs – Imperial College London

Computational discovery of molecular materials

10:45 - 11:15 Break

11:15 - 12:00 Prof. Dr. Stefaan Cottenier - Ghent University

The effect of stacking faults on acoustic anisotropy of the Earth’s inner core

12:00 - 12:30 Dr Andrea Zen – University College London

Benchmarking the interaction strength between water and graphene

12:30 - 14:00 Lunch

14:00 - 14:45 Prof Marivi Fernandez-Serra - Stony Brook University

More Efficient & Accurate DFT-based Dynamics via Machine Learning

14:45 - 15:15 Dr Laura Ratcliff – Imperial College London

Density Functional Theory for Large Systems using Adaptive Localized Orbitals

15:15 - 15:45 Dr Gareth Tribello – Queen’s University Belfast

Dimensionality reduction as a tool for understanding complex free energy landscapes

15:45 - 16:15 Break

16:15 - 17:00 Prof Marie-Pierre Gaigeot - Universite d'Evry-Val-D'Essonne

Mineral/water & air/water interfaces characterized by Ab Initio Molecular Dynamics: making the link between structure and SFG vibrational spectroscopy

17:00 - 17:30 Dr James Price – University of Bristol

Isambard: an Arm-based supercomputer for UK researchers

17:30 - 18:30 Poster session & drinks reception

19:00 - 20:30 Delegate dinner (Jeremy Bentham Room, UCL, South Cloisters)

Friday 7 September

09:00 - 09:30 Brak

09:30 - 10:15 Dr Jean-Laurent Philippe – Intel Corporation

Intel: Evolvement into a data-centric company, technological excellence, and the benefits of Intel Solutions within the domain of Materials and Molecular Modelling

10:15 - 10:45 Prof. Dr. Thomas Schultess - ETH Zürich

Dusk of Moore’s Law: opportunities for computational materials science?

10:45 - 11:15 Break

11:15 - 11:45 Dr George Booth – King’s College London

A highly-accurate stochastic electronic structure toolbox

11:45 - 12:30 Prof Julian Gale - Curtin University

Structure and dynamics of water at the mineral-fluid interface: Implications for adsorption and crystal growth

12:30 - 13:00 Best Poster announcement and close


Prof Alessandro De Vita, TYC, King's College London
Ms Georgina Ellis, OCF Plc
Prof Angelos Michaelides, TYC University College London
Prof Arash Mostofi, TYC Imperial College London
Prof Chris Pickard, University of Cambridge
Prof Matt Probert, UKCP, University of York
Ms Karen Stoneham, TYC, University College London
Dr Scott Woodley, MCC, University College London


United Kingdom Car-Parrinello Consortium (UKCP), Materials Chemistry Consortium (MCC), OCF plc and Intel Corporation



Being located in central London means there are plenty of hotel options nearby to suit a variety of budgets. We have created a list of those in close proximity to assist with your preparations however we do not provide a booking service for accommodation and you will need to make your own arrangements:

The Royal National Hotel
The Tavistock Hotel
Ambassadors Bloomsbury
Holiday Inn London-Bloomsbury

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