13:00, 8th November – 15:30, 9th November 2023
HPE Customer Innovation Centre
Techworks, 1 Aldermanbury Square, London, EC2V 7HR
The Materials and Molecular Modelling (MMM) Hub is holding a conference and user meeting on 8-9 November 2023, to bring together the national community of modellers in materials and theoretical chemistry to present the latest research in the field, and provide the opportunity to network and discuss with like-minded researchers. The meeting is taking place at the HPE London Customer Innovation Centre, just around the corner from St. Paul's Cathedral in the heart of the City of London.
We are generously supported by HPE (Hewlett Packard Enterprise), hardware provider of the MMM Hub's computer 'Young', and ASME – The American Society of Mechanical Engineers.
The conference will highlight the high-calibre scientific throughput produced across the MMM Hub's partner community and beyond, highlighting particularly the contribution of modern HPC resources (including MMM Hub's 'Young'), in enabling these advances. A selection of breakthrough materials and molecular modelling research taking place across the country will be presented, addressing challenges to society and industry through simulation at the atomic scale, alongside discussion in emerging computing trends and how this impacts mateials scientists.
Topics will include, but not be limited to, molecular modelling, biological and technological soft matter, functional materials and devices, structural materials, surfaces and interfaces and methods and method development. The meeting will provide an excellent opportunity for researchers at all levels to learn about the forefront of this important field in numerical simulation, and to showcase their most recent results.
The meeting will see a number of invited and contributed talks, plus a selection of 2-minute flash talks from across the community. We also invite participants, particularly graduate student users of the Hub, to contribute A1-size, portrait orientation posters of their research. The posters will be on display to participants throughout the day, and at a drinks reception and poster presentation.
Confirmed invited speakers:
Claire Adjiman FREng – Imperial College London
Recent developments in crystal structure prediction – models, algorithms, applications
Organic molecules can often crystallise in more than one structure, giving rise to polymorphs that exhibit significant differences in their properties (e.g., melting point, solubility, colour, density). Knowledge of the structures that are likely to be observed is of critical importance in the development of new products in many industries, including the pharmaceutical and agrochemical industries. This can be achieved via experimental polymorph screens but these require both time and material, two resources that are often scarce during development. It is thus desirable to complement polymorph screens with in silico crystal structure prediction (CSP).
In this talk, we present a hierarchical methodology for CSP that has been successfully applied to several organic molecules. We discuss how to balance accuracy and computational cost by building surrogate models from quantum mechanical data and conducting increasingly focussed structure searches based on more accurate (and expensive) models. We discuss several applications of this approach in the context of CSP and show how it can be used to support product design activities, such as investigating crystallisability or identify coformers to achieve more stable crystal structures.
Claire Adjiman holds an MEng in Chemical Engineering from Imperial College London and a PhD in Chemical Engineering from Princeton University. Her research is focused on multiscale process and molecular/materials design, including the development of design methods, property prediction techniques and optimisation algorithms. She works extensively with industry, especially the oil and gas, pharmaceuticals and agrochemicals sectors and has licensed thermodynamic modelling software. She is the Director of the Sargent Centre for Process Systems Engineering and Editor-in-Chief of the RSC-IChemE journal MSDE.
Rachel Crespo-Otero – University College London
Modelling photochemical processes and excited state dynamics in organic molecular crystals
Photochemical reactions are influenced by the environment, whether in solution or the solid state. In this presentation, I will describe some of the approximations implemented by my group to investigate photochemical and photophysical mechanisms in organic molecular crystals, as well as their applications in highly emissive materials and solid-state photochemistry.
Rachel was born and grew up in Havana, Cuba. She studied Chemistry at the University of Havana, where she worked for almost 8 years. She did the PhD within a collaborative program between the University of Havana and the Autonomous University of Madrid under the supervision of Prof. Luis Alberto Montero and Prof. José Manuel García de la Vega. From 2010 to 2013, she worked as a postdoctoral researcher in the group of Prof. Mario Barbatti at the Max Planck Institute for Coal Research (Mülheim an der Ruhr, Germany) on the topic of excited states and non-adiabatic dynamics. In October 2013, she joined the group of Prof. Aron Walsh at the University of Bath (UK) to work on metastable materials and water splitting. She joined the Chemistry department at Queen Mary University of London as a Lecturer in January 2015. In 2023 Rachel took up the position of Associate Professor in Computational Chemistry at University College London.
Ricardo Grau-Crespo – University of Reading
Designing chalcogenide materials for thermoelectric applications: density functional theory and machine learning
Thermoelectric devices, which can convert heat into electricity, have the potential to significantly enhance future green energy systems, if materials with optimal electron and phonon transport characteristics become available. In my talk I will present computational strategies combining DFT and machine learning (ML) for the investigation of thermoelectric materials. In addition to prototype chalcopyrite, CuFeS2 [1, 2], we have studied a wide range of chalcopyrite-structured chalcogenides [3,4] and pnictide compounds [5]. While the electronic transport properties of these materials are attractive, they suffer from too high thermal conductivities. To afford accurate predictions across this large family of compounds, we solve the phonon Boltzmann transport equation with force constants derived from DFT and ML-based regression algorithms, reducing by about two orders of magnitude the computational cost with respect to conventional approaches of the same accuracy. The results allow us to rationalise the role of chemical composition, temperature, and nanostructuring in the thermal conductivities, and to predict interesting compositions for thermoelectric applications within this important family of semiconductors. I will also show how machine learning techniques can be employed in a more data-intensive approach to identify promising compositions for thermoelectric applications within a wider chemical space [6]. We have developed a neural network model with Transformer architecture which can predict electron transport coefficients for a given temperature and doping level, from knowledge of the material’s composition [7]. A webapp is available for easy interaction with the model [8].
[1] Tippireddy et al. Chemistry of Materials 34 (2022) 5860.
[2] Tippireddy et al. Journal of Materials Chemistry A10 (2022) 23874.
[3] Plata et al. Chemistry of Materials 34 (2022) 2833–2841.
[4] Plata et al. Journal of Materials Chemistry A11 (2023) 16734.
[5] Posligua et al. ACS Applied Electronic Materials (2023). In press.
[6] Antunes et al. in Machine Learning in Materials Informatics: Methods and Applications 2022, ACS Publications.
[7] Antunes et al. Machine Learning: Science and Technology 4 (2023) 015037.
[8] https://thermopower.materialis.ai/
Dr Ricardo Grau-Crespo grew up in Cuba, where he studied Physics at the University of Havana. He completed his PhD in Computational Materials Science at Birkbeck, University of London. He is currently an Associate Professor of Materials Theory at the University of Reading, where his group uses a range of computational techniques, from first principles to machine learning, in the investigation of energy materials, mainly for thermoelectric and photocatalytic applications.
Phil Hasnip – University of York
Can plane-wave density functional software work efficiently on exascale HPC?
Density functional theory (DFT) has been astonishingly successful at modelling a wide range of materials properties and phenomena. A large part of this success is the development of robust, efficient, user-friendly DFT modelling software, and one of the most widely-used and successful approaches is the “plane-wave pseudopotential method”, as implemented in software such as ABINIT, CASTEP, Quantum Espresso and VASP.
Phil is a Research Software Engineer and lecturer in the School of Physics, Engineering & Technology at the University of York. He grew up in the 1980s, where he learned physics at school and computer programming on his 8-bit Sinclair ZX Spectrum. He now combines both interests, developing high-performance software to model and predict new materials using quantum mechanics. Phil chairs the UK Carr-Parrinello High-End Computing Consortium, and is the Knowledge Exchange Coordinator for the Particles At eXascale (PAX-HPC) project, part of the UK's ExCALIBUR exascale readiness programme.
Johannes Lischner – Imperial College London
Modelling the generation and thermalisation of hot carriers in metallic nanoparticles with more than one million atoms
Localized surface plasmons in metallic nanoparticles give rise to very strong light absorption. The decay of these excitations results in the generation of energetic or “hot” electrons and holes which can be harvested and harnessed for applications in photovoltaics, photocatalysis and light sensing. To optimize hot carrier production in devices, a detailed theoretical understanding of the relevant microscopic processes, including light-matter interactions, plasmon decay and hot electron thermalization, is needed. In my talk, I will describe a material-specific theory of hot-carrier generation and thermalization in metallic nanoparticles which combines a classical description of the electromagnetic radiation with large-scale atomistic quantum-mechanical tight-binding simulations. I will present results for hot carrier distributions in spherical nanoparticles of gold, silver and copper and discuss the relative importance of interband and intraband transitions as function of nanoparticle size. I will also show changes to the nanoparticle shape affect the properties of hot carriers. Finally, I will describe results for more complex systems, such as core-shell nanoparticles or antenna-reactor systems in which small catalytic nanoparticles are adsorbed to a larger plasmonic nanoparticles.
Johannes Lischner is a Professor in Theory and Simulation of Materials in the Department of Materials at Imperial College London. He is also the Director of the MSc in Advanced Materials Science and Engineering and Head of Events of the Thomas Young Centre. He obtained a Ph.D. in physics from Cornell University in 2010 working in the group of Prof. Tomas Arias. From 2010 to 2014, he was a postdoctoral researcher at UC Berkeley and Lawrence Berkeley National Lab in the groups of Prof. Steven Louie and Prof. Marvin Cohen. His research interests involve developing novel theoretical methods to describe electronic excitations in complex materials and to use these techniques to study and predict properties of materials for applications in photovoltaics, photoelectrochemistry and optoelectronics.
Wednesday 8th November
| 13:00 | Registration, tea, coffee, & light snacks |
| 13:30 | Welcome – George Booth King's College London |
| 13:40 | HPE |
| 14:00 | Johannes Lischner – Imperial College London
Modelling the generation and thermalisation of hot carriers in metallic nanoparticles with more than one million atoms |
| 14:30 | Nikita Tepliakov – Imperial College London Half-semimetallicity and antiferromagnetism in graphene nanoribbon embedded in hexagonal boron nitride |
| 14:55 | Tea, coffee |
| 15:15 | Ricardo Grau-Crespo – University of Reading Designing chalcogenide materials for thermoelectric applications: density functional theory and machine learning |
| 15:45 | Mauricio Cafiero – University of Reading Pairwise additivity and three-body interactions for protein-ligand binding energies using Density Functional Theory |
| 16:10 | 2-minute flash presentations |
| 16:40 | Poster session / reception |
| 18:30 | Dinner The Telegraph, Moorgate, 11 Telegraph Street, Moorgate, London, EC2R 7AR |
| 21:00 | End |
Thursday 9th November
| 9:00 | Tea, coffee, pastries, fruit |
| 9:15 |
Rachel Crespo-Otero – University College London |
| 9:45 | Antoniu Bjola – University College London Free energy surfaces from sets of asynchronous molecular dynamics simulations subject to multiple biases |
| 10:10 | Cheng Chen – Brunel University London Effect of impurity on interfacial properties of H2-brine-rock system by molecular dynamics simulation and implications for underground hydrogen storage |
| 10:35 | Shayantan Chaudhuri – University of Warwick Stability of Single Gold Atoms on Defective and Doped Diamond Surfaces |
| 11:00 | Tea, coffee |
| 11:15 | Phil Hasnip – University of York Can plane-wave density functional software work efficiently on exascale HPC? |
| 11:45 | Francois Sicard – University College London Smart Droplets: Can you Fragment and Deliver? |
| 12:10 | Ivana Savic – King's College London Coupling of electronic surface states with lattice vibrations in topological insulators |
| 12:35 | Wenxuan Cai – Imperial College London Modelling core-electron binding energies of gas molecules on metal oxide surfaces |
| 13:00 | Lunch break |
| 14:00 | Niamh O'Neill – University of Cambridge
Crumbling Crystals |
| 14:25 | Yannic Rath – National Physical Laboratory High accuracy predictions of molecular dynamics from a variational interpolation of wavefunctions |
| 14:50 | Claire Adjiman – Imperial College London Recent developments in crystal structure prediction – models, algorithms, applications |
| 15:20 | Closing speech – Scott Woodley – University College London |
| 15:30 | End |
Registration has now closed.
Vote for your favourite poster
(deadline 2pm Thursday 9th November)
https://brunel.onlinesurveys.ac.uk/poster-competition-mmm-hub-2023-user-meeting