Are you active in, or interested in, the computational modelling/simulation of materials? Are you aware of what can (and cannot) be currently achieved using quantum mechanical or atomistic simulations? With the development of new algorithms, the ever growing rise in available computer power, and the availability of general purpose modelling codes, the answers might be different to what you think! In this 1-day meeting on Friday 6th Jan 2017, you will meet with leading researchers working with quantum / atomistic simulations from across the UK.

This free event will consist of invited and contributed talks, and a poster session. This event will be relevant for beginners and experts alike.

Confirmed Invited Speakers:

Prof. Rex Godby (University of York) – Many-electron Quantum Simulation of Matter

The theory of the electronic properties of condensed matter is a major challenge in many-particle quantum mechanics. The exact solution of the Schrödinger equation for more than a few interacting electrons is impossible. Nevertheless, powerful approximation techniques, based on underlying theoretical insights that are themselves exact, yield theories with remarkable predictive abilities in many cases. I will focus on two of the major theories, density-functional theory and many-body perturbation theory, and will relate them to experiments (including structural properties of matter, atom dynamics, and electron spectroscopies of various types).

Dr David Quigley (University of Warwick) – Exploring the Kinetics of Crystal Nucleation via Computer Simulation

The growth of crystals is a necessary step in manufacture of most pharmaceuticals and functional materials, but highly undesirable in other circumstances such as ice-fouling or the formation of kidney stones. Controlling or inhibiting these processes requires detailed molecular-level understanding of the initial nucleation process. Simulations are increasingly able to access information about this process through a combination of computational power and advanced sampling schemes. In this talk I will discuss ice and sodium chloride nucleation as prototypical problems, as well as simulations of idealised lattice models. In each case, results continue to challenge the accuracy of molecular models and the assumptions of classical nucleation theory.

Dr Marco Molinari (University of Huddersfield) – Modelling Transport Properties of Thermoelectric Materials

Thermoelectric devices convert heat into electricity and provide an efficient supplemental source of energy.  Oxides are promising thermoelectric materials stable at high temperatures and oxidising conditions. Oxides can be doped with a wide range of elements resulting in n-type and p-type materials, and more importantly can be synthesized with clean and sustainable elements compared to conventional thermoelectrics. The figure of merit (ZT=TσS2 /(κel)) is the measure of materials’ thermoelectric efficiency. ZT becomes optimal with high Seebeck coefficient, high electrical conductivity and low thermal conductivity. We will discuss the methods,
namely nanostructuring and band engineering, used to achieve enhanced properties.


Friday 6th January 2017 agenda:


Session theme: Nucleation, formation and self-assembly.
10:30 David Quigley (University of Warwick): ‘Exploring the kinetics of crystal nucleation via computer simulation.
11:00 Chris Handley (University of Sheffield): ‘Simulating the formation conditions for the photovoltaic material methylammonium Lead lodide (MALI).
11:15 Ian Bethune (EPCC): ‘CP2K-UK: Supporting Advances in Atomistic Simulation Capability.
11:30 Jungju Mu (University of Manchester): ‘A novel micro-emulsion phase transition: the case of third phase formation in spent nuclear fuel reprocessing.
11:45 Stephen Osborne (Queen’s University of Belfast): ‘Exploring gas absorption in a type 2 pourous liquid.
12:00 Poster session
12:30 Lunch
Session theme: Simulating the properties of hard materials.  
13:30 Marco Molinari (University of Huddersfield): ‘Modelling transport properties of thermoelectric materials.
14:00 Matthew Dyer (University of Liverpool): ‘Computational study Li Ion dynamics in the new perovskite LaLi 3WO12.
Robyn Ward (University of Sheffield): ‘Using metadynamics to probe migration pathways in barium titanate.
14:30 Sebastian Lectez (University of Leeds): ‘First-principles simulations of the thermodynamics properties of orthophosphate and fluorocarbonate rare earth elements minerals.’
14:45 Bengt Tegner (University of Manchester): ‘Water interactions with actinide oxide surfaces.’
15:00 Tea
Session theme: Ab initio modelling; new approaches.
15:30 Marcin Szyniszewski (National Graphene Institute, The University of Manchester): ‘Effects of strain in graphene/hexagonal-boron-nitride heterostructures.’
15:45 Neil Drummond (University of Lancaster): ‘Atomic and electronic structure of solid hydrogen at multi-megabar pressures.
16:00 Gábor Csányi (University of Cambridge): ‘Fast total energy calculations using machine learning.’
16:15 Phil Hasnip (University of York): ‘High performance computing for high performance science.
Rex Godby (University of York): ‘Many electron quantum simulation of matter.
17:00 Close



Ryan Hunt
(University of Lancaster)
Quantum Monte Carlo Studies of Electronic Bandgaps.
Robyn Ward
(University of Sheffield)
‘Predicting the effects of Rare-Earth doping on the electrical stability of barium titanate.’
Oras Al-Ani
(University of Newcastle)
Removal of the deleterious effects of iron in silicon for solar cells.’
Stefano Mensa (University of Liverpool) Role of the XC-functional for the structure, energy and absolute band alignment of cyclodextrins.
Ben Todd
(University of Leeds)
Using Molecular Dynamics to Calculate the Lattice Thermal Conductivity of Lower Mantle Minerals.’
Aristeidis Kroukis (University of Durham) A correction for the Hartree-Fock density of states for jellium without screening.
Iain Bethune
CP2K-UK: Supporting Advances in Atomistic Simulation Capability.
Implementation of Dual Resolution Simulation Methodology in LAMMPS.’
Christopher Handley
(University of Sheffield)
‘Atomic Simulation of Methylammonium Lead Iodide.


Abstract Submission

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 the 2nd of December 2016.  You should state at the beginning of your abstract if this is a poster or presentation submission e.g. POSTER – Title.

Abstract registration is now closed.


Thanks to the generous sponsorship of CCP5, registration for the event is free but is required.  Registration has now closed.

Key Dates:

Closing date for abstract submission: Friday 2nd December 2016 – closed

Closing date for registration: Friday 9th December 2016

Event: Friday 6th January 2017


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

Local Organiser: Dr Matt Probert (Department of Physics, University of York).

Organising committee:

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

The event is supported by N8 HPC and  CCP5.