Seminars
WCPM hosts regular seminars where we invite speakers working both in fundamental methodology and on applications of predictive modelling and UQ.
These seminars have been running since October 2016 and take place on Mondays at 1pm, with a focus on all aspects of research involving significant computation. Each seminar is accessible through Teams, and the majority of seminars are held in person in D2.02 or A205B. Please see details of each seminar to confirm the format.
If you would like to be kept informed of upcoming seminars, please do sign up here or send an email to wcpm-seminar-join at listserv dot csv dot warwick dot ac dot uk.
Details of past presentations are below.
Upcoming Seminars
Mon 11 Nov, '24- |
WCPM: Michael Herbst, EPFL, Institute of Mathematics and Institute of MaterialsA2.05BTime: 13.00-14.00 Seminar location: A2.05B To join this meeting online click here.Link opens in a new window Title: Robust error-controlled materials simulations Abstract: Systematic first-principle simulations are nowadays a key component when developing novel materials. Usually the resulting simulation data is not directly used to drive the search, but instead employed to train a considerable cheaper statistical surrogate. In this setting of potentially millions of simulations as well as these multiple layers of approximations (physical, numerical, statistical) obtaining robust computational workflows and tracking simulation errors remains challenging. In this talk I will report on progress along two axes of research to tackle these challenges. The first concerns the development of robust numerical algorithms for density-functional theory (DFT) --- the most widely employed family of first-principle models in the field. The focus of the development here is to obtain black-box methods that are able to automatically adapt to the physics of the simulated system. Secondly, I will discuss first results on employing multi-task statistical surrogate models, a surrogatisation technique, which enables the use of data of heterogeneous quality when training a single surrogate. By combining materials simulation approaches of different cost/accuracy balances this not only unlocks computational savings to generate training data, but also allows to opportunistically exploit heterogeneous databases of already existing simulation data. In both efforts software has played a key role to provide an accessible platform fostering such interdisciplinary developments. In our work we develop and extend the density-functional toolkit (DFTK), a Julia-based DFT code, suitable to mathematical research (only 7500 lines of code), but at the same time integrated into standard tools for materials discovery. |
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Mon 18 Nov, '24- |
Mike Chappell, WarwickA2.05BTime: 13.00-14.00 Seminar location: A2.05B To join this meeting online click here.Link opens in a new window Title: Structural Identifiability Analysis: An Important Tool in Systems Modelling Abstract: For many systems (certainly those in biology, medicine and pharmacology) the mathematical models that are generated invariably include state variables that cannot be directly measured and associated model parameters, many of which may be unknown, and which also cannot be measured. For such systems there is also often limited access for inputs or perturbations. These limitations can cause immense problems when investigating the existence of hidden pathways or attempting to estimate unknown parameters and this can severely hinder model validation. It is therefore highly desirable to have a formal approach to determine what additional inputs and/or measurements are necessary in order to reduce or remove these limitations and permit the derivation of models that can be used for practical purposes with greater confidence. Structural identifiability arises in the inverse problem of inferring from the known, or assumed, properties of a system a suitable model structure and estimates for the corresponding rate constants and other model parameters. Structural identifiability analysis considers the uniqueness of the unknown model parameters from the input-output structure corresponding to proposed experiments to collect data for parameter estimation (under an assumption of the availability of continuous, noise-free observations). This is an important, but often overlooked, theoretical prerequisite to experiment design, system identification and parameter estimation, since estimates for unidentifiable parameters are effectively meaningless. If parameter estimates are to be used to inform about intervention, inhibition or control strategies, or other critical decisions, then it is essential that the parameters be uniquely identifiable. Numerous techniques for performing a structural identifiability analysis on linear parametric models exist and this is a well-understood topic. In comparison, there are relatively few techniques available for nonlinear systems (the Taylor series approach, similarity transformation-based approaches, differential algebra techniques and the more recent observable normal form approach and symmetries approaches) and significant (symbolic) computational problems can arise, even for relatively simple models in applying these techniques. In this talk an introduction to structural identifiability analysis will be provided demonstrating the application of the techniques available to both linear and nonlinear parameterised systems. A brief overview of current research in this field will also be provided. Bio: Professor Michael Chappell | School of Engineering | University of Warwick |
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Mon 25 Nov, '24- |
WCPM: Erik Bitzek, Max-Planck-Institut für EisenforschungA2.05BTime: 13.00-14.00 Seminar location: A2.05B To join this meeting online click here.Link opens in a new window Title: Atomistic Simulations of Dislocation – Precipitate Interactions in Ni-based Superalloys Abstract: The interaction between dislocations and precipitates is one of the archetypical hardening mechanisms in alloys and plays together with solid solution strengthening a critical role for the high (creep) strength of superalloys. Precipitation hardening in superalloys has been intensively studied, e.g., through TEM observations of interrupted creep tests, and more recently by in-situ micromechanical tests. Analytical and numerical models can successfully describe many aspects of strengthening on the meso- and macroscale. However, such models as discrete dislocation dynamics (DDD) simulations require parameters, which depend on the atomic-scale details of the dislocation – precipitate interactions. Atomistic simulations can in principle provide such information but are currently severely limited by the lack of accurate atomic interaction potentials for technologically relevant, multi-component alloys and by the difficulties to include diffusive processes. Therefore, there are currently still relatively few atomistic simulations of dislocation-precipitate interactions in superalloys.
Here we present an overview of our atomistic simulations in the Ni-Al-(Re) system as model for γ/γ’ strengthened alloys. We show that while parameters like the cutting-stress for dislocations to enter γ’ precipitates can be obtained from idealized geometries, the details of the γ/γ’ interface structure, the precipitate morphology and arrangement can severely influence the dislocation-precipitate interactions. In particular the curvature of the γ/γ’ interface can affect the misfit dislocation network, as demonstrated using experimentally obtained γ/γ’ interface morphologies. The local interface orientation not only alters the misfit dislocation core structure but can also facilitate the formation of ⟨100⟩ dislocations at the interface. Furthermore, the spatial arrangement and size-distribution of spherical γ’ precipitates, e.g., in disk-alloys, can lead to synergistic effects that are not present in the typical models of precipitate strengthening based on the interaction of straight dislocations with a regular array of uniform precipitates. Certain Ni-base superalloys furthermore form γ precipitates inside the cuboidal γ’ phase. Our simulations suggest that the misfit stresses caused by the γ precipitates reduce the yield stress of γ’ cubes subjected to nanomechanical compression tests. The situation is, however, different when the deformation is not controlled by the nucleation of dislocations, e.g., when the γ’ cubes are embedded in a dislocation-containing γ matrix. In this case, the γ precipitates lead to an additional hardening that is also observed experimentally. |
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Mon 2 Dec, '24- |
WCPM: Lucy Whalley, NorthumbriaA2.05BTime: 13.00-14.00 Seminar location: A2.05B To join this meeting online click here.Link opens in a new window Title: Predicting the phase stability of BaZrS3 using a range of approaches: from harmonic lattice dynamics to the neuroevolution-potential framework Abstract: Chalcogenide perovskite materials are highly robust, non-toxic and show strong light absorption but device development is hindered by the high-temperatures typically required for synthesis [1]. I will present our research, based on first-principles calculations and machine learnt interatomic potentials, which explores the thermodynamics of BaZrS3 phase formation [2,3,5]. I will consider stability against competing binary phases as a function of temperature and sulfur partial pressure [2], and compare our computational predictions against recent experimental measurements. I will also highlight the presence of low-dimensional Ruddlesden- Popper materials Ban+1ZrnS3n+1, and discuss how first-principles predictions of Raman spectra can be used to support their experimental characterisation [3]. Finally, I will share our latest work using the Neuroevolution Potential framework [4] and molecular dynamics to explore octahedral-tilt driven phase transitions in BaZrS3 [5].
[1] K. Sopiha, C. Comparotto, J. A. Márquez et al., Advanced Optical Materials, 2022, 10 (3), 2101704
[2] P. Kayastha, G. Longo, L.D Whalley et al., Solar RRL, 2023, 7 (9), 2201078
[3] P. Kayastha, G. Longo, L. D. Whalley, ACS Applied Energy Materials, 2024, ASAP article, DOI: 10.1021/acsaem.3c03208
[4] Z. Fan, Z. Zeng, C. Zhang et al., Physical Review B, 2021, 104 (10), 104309
[5] P. Kayastha, E. Fransson, P. Erhart, L.D. Whalley, In Prep.
Bio: Lucy's research uses first-principles methods to predict the properties of energy materials and link macroscopic observables (such as open circuit voltage or thermodynamic stability) with microscopic processes (such as electron capture or electron-phonon coupling). She is an Assistant Professor in Physics at Northumbria University and an Associate Editor at the Journal of Open Source Software. |
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Mon 13 Jan, '25- |
WCPM: Naomi Hirayama, WarwickA2.05BLocation: A2.05B (there will be an informal sandwich lunch outside D2.02 at 12.30) Time: 13.00-14.00 To join this meeting online click here. Title: Theoretical Study on Local Structures in Fe-based Amorphous Alloys Abstract: Local atomic arrangements, such as short-range order and medium-range order, are crucial in determining the physical properties of amorphous materials. Direct experimental observation of these microscopic structures is challenging; nevertheless, computational approaches such as molecular dynamics simulations afford valuable insights. This study investigates Fe–Si–B amorphous alloys, recognised for their excellent soft magnetic properties, making them promising candidates for high-efficiency motor core materials. However, their challenging manufacturability has limited their widespread adoption. Addressing this issue requires a deeper understanding of the origins of their mechanical properties. In our study, melt-quench simulations were conducted using a machine learning potential based on the Gaussian approximation potential (GAP). The radial distribution functions obtained from these simulations closely matched the experimental data. The results revealed that B-centred clusters predominantly exhibit anti-prism and trigonal prism structures, while the Si-centred clusters are characterised by icosahedral and related geometries. These cluster structures formed rapidly near the glass transition temperature during quenching and subsequently coalesced into networks. The modes of connection between cluster pairs—vertex, edge, face, and multipoint sharing—were found to depend on the cluster type. The hierarchical ordering observed in these alloys should play a crucial role in understanding their mechanical behaviour. This study highlights the potential of GAP for uncovering the structural properties of amorphous alloys, offering a pathway to improve their manufacturability and broader applicability. Bio: Background · 2020–Present: Associate Professor (Next Generation Tatara Co-Creation Centre, Shimane University) · 2009–2020: Project Researcher (University of Tokyo, Osaka University, and others); Assistant Professor (Tokyo University of Science, Tokyo Metropolitan University) · March 2009: PhD in Science (Ochanomizu University, Tokyo, Japan) Research Field · Amorphous alloys: Investigation of structural and mechanical properties using machine-learning molecular dynamics simulations · Thermoelectric materials: Calculation of electronic and thermoelectric properties based on first-principles calculations. |
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Mon 20 Jan, '25- |
WCPM: Jakub Lengiewicz, Luxembourg Institute of Science and TechnologyA2.05BLocation: A2.05B (there will be an informal sandwich lunch outside D2.02 at 12.30) Time: 13.00-14.00 To join this meeting online click here. Link opens in a new windowLink opens in a new window Title: Towards Deep Learning Surrogate Modelling with Uncertainty Quantification in Mechanics In this talk, I will present recent advances in using deep learning to build fast and reliable surrogate models for computational mechanics. These methods aim to accelerate predictions of large-deformation responses in solids—scenarios where traditional finite element analysis can be prohibitively expensive—while also providing robust uncertainty estimates. I will discuss a variety of neural architectures, including convolutional and graph-based U-Nets, as well as attention-based models, that can accurately learn non-linear mechanical behaviour directly from simulation data. In addition, I will show how Bayesian techniques enable probabilistic modelling, offering meaningful confidence measures in complex predictive tasks. Together, these approaches pave the way toward efficient, data-driven computational modelling that is both fast and reliable, with potential applications in engineering design, materials science, and beyond. Bio: Jakub Lengiewicz is a Senior Research and Technology Scientist at the Luxembourg Institute of Science and Technology and is affiliated with the Institute of Fundamental Technological Research of the Polish Academy of Sciences. He holds a background in Computer Science, a PhD in Mechanics, and a habilitation in Information and Communication Technologies. His research expertise spans computational methods in mechanics and robotics, with contributions in finite element techniques for contact mechanics and tribology, as well as distributed algorithms for modular robotic systems. Since his Marie Skłodowska-Curie Postdoctoral Fellowship at the University of Luxembourg (initiated in 2019), he has focused on deep learning surrogate modelling in mechanics, a pursuit he continues at the Luxembourg Institute of Science and Technology |
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Mon 27 Jan, '25- |
WCPM: Robert-Jan Slager, ManchesterA2.05BLocation: A2.05B (there will be an informal sandwich lunch outside D2.02 at 12.30) Time: 13.00-14.00 To join this meeting online click here. Title: Quantum geometry beyond single flat bands and Euler exact projected entangled pair ground states Abstract: The past few years have seen a revived interest in quantum geometrical characterizations. Although the metric tensor has been connected to many geometrical concepts for single bands, the exploration of these concepts to a multi-band paradigm still promises a new field of interest. I will discuss a new route involving Plücker embeddings to represent arbitrary classifying spaces, being the essential objects that encode all the relevant topology for any multi-band system. While I will argue that this tool can be applied in contexts that range from response theories to finding quantum volumes and bounds on superfluid densities as well as possible quantum computations, I will in particular also show that they can be used to formulate projector. Bio: Robert-Jan Slager completed his PhD in theoretical physics at the University of Leiden. After postdocs at the Max Planck institute in Dresden and Harvard University he started as PI in 2019 at the University of Cambridge. Per November 2024 he also full Professor at the University of Manchester. For more information visit Robert-Jan Slager - Google Scholar or http://www.tcm.phy.cam.ac.uk/~rjs269/index.html
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Mon 3 Feb, '25- |
WCPM: Annabel Davies, BristolA2.05BLocation: A2.05B (there will be an informal sandwich lunch outside D2.02 at 12.30) Time: 13.00-14.00 To join this meeting online click here. Statistical physics and complex networks in meta-analysis: from random walks to hypergraphs
Annabel L Davies Network meta-analysis (NMA) is a statistical method widely used in medical research to synthesize evidence from multiple clinical trials comparing various treatments for the same condition. The method derives its name from a graphical representation of the data structure where nodes are the different treatment options, and the connecting edges represent comparisons between treatments in trials. In this talk, I review recent and ongoing work that explores how topics from statistical physics and complex networks can be used to understand and improve NMA methodology. For example, I present a recent analogy between NMA and random walks (RW) based on the established analogies of both NMA and RW to electrical networks. I also discuss ongoing work investigating the higher-order structure of treatment-trial networks. I present a bipartite framework for NMA and show that, in conjunction with the RW analogy, this reveals how information flows through the network. To conclude, I discuss exciting potential avenues for future research at the intersection of these disciplines. |
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Mon 17 Feb, '25- |
WCPM: Ryan Requist, IRBA2.05BLocation: A2.05B (there will be an informal sandwich lunch outside D2.02 at 12.30) Time: 13.00-14.00 To join this meeting online click here. Title: Strategies for including non-adiabatic effects in ab initio materials modeling Abstract: Bio: |
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Mon 24 Feb, '25- |
WCPM: Alice Cobella, WarwickA2.05BLocation: A2.05B (there will be an informal sandwich lunch outside D2.02 at 12.30) Time: 13.00-14.00 To join this meeting online click here. Link opens in a new windoLink opens in a new windowLink opens in a new window Title: Abstract: Bio: |
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Mon 3 Mar, '25- |
WCPM: Ivana Savic, KCLA2.05BLocation: A2.05B (there will be an informal sandwich lunch outside D2.02 at 12.30) Time: 13.00-14.00 To join this meeting online click here. Link opens in a new windowLink opens in a new windowLink opens in a new window Title: First principles simulations of electronic transport in realistic quantum materials Abstract: Bio: |
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Mon 10 Mar, '25- |
WCPM: Syma Khalid, WCPMA2.05BLocation: A2.05B (there will be an informal sandwich lunch outside D2.02 at 12.30) Time: 13.00-14.00 To join this meeting online click here. Title: Abstract: Bio: |
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Past Seminars (2024/25)
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Date |
Speaker | Presentation | |
| 13 Jan | Naomi Hirayama, Warwick |
Theoretical Study on Local Structures in Fe-based Amorphous Alloys |
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| 02 Dec |  |
Lucy Whalley, Northumbria |
Predicting the phase stability of BaZrS3 using a range of approaches: from harmonic lattice dynamics to the neuroevolution-potential framework |
| 25 Nov |  |
Erik Bitzek, Max-Planck-Institut für Eisenforschung |
Atomistic Simulations of Dislocation – Precipitate Interactions in Ni-based Superalloys |
| 18 Nov |  |
Mike Chappell, Warwick |
Structural Identifiability Analysis: An Important Tool in Systems Modelling |
| 11 Nov |  |
Michael Herbst EPFL |
Robust error-controlled materials simulations |
| 04 Nov |  |
Indrajit Maity, MPI Hamburg |
Atomistic modelling of moiré materials: from excitons to phasons |
| 28 Oct |  |
James Edwards, Plymouth |
Monte Carlo simulations of quantum fields with point particle trajectories |
| 21 Oct |
Emma Horton, Warwick |
Monte Carlo methods for branching particle systems |
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| 14 Oct |  |
Marina R Filip, Oxford |
Exciton (De)Localization and Dissociation in Heterogeneous Semiconductors from First Principles Computational Modeling |
| 7 Oct |  |
Alice Thorneywork, Oxford |
Uncovering molecular transport mechanisms by counting with colloids |
| 30 Sept |  |
Gareth Roberts, Warwick |
What does non-reversibility really buy you in MCMC, with application to parallel tempering. |
Past Seminars (2023/24)
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Date |
Speaker | Presentation | |
| 10 June |  |
Beñat Gurrutxaga-Lerma, Birmingham |
Dynamic defect generation in metals |
| 03 June |  |
Chris Patrick, Oxford |
Rare earth magnets - bridging the gap between electronic and atomistic models |
| 20 May |  |
Erin Johnson, Dalhousie University (Canada) |
London Dispersion in Density-Functional Theory and Application to Molecular Crystal Structure Prediction |
| 13 May |  |
Venkat Kapil, UCL |
Machine learning for first-principles simulations of electrons and nuclei |
| 29 April |  |
Milica Todorovic, University of Turku (Finland) |
Active learning for data-efficient optimisation of materials and processes |
| 22 April |  |
Industry Speaker: Dr Leonie Koch, Schrodinger |
Materials Science Suite for Polymer and Battery Applications |
| 11 March |  |
Shanmugam Kumar, Glasgow |
Innovations in Multifunctional Materials and Composites through Additive Manufacturing and Nanoengineering |
| 4th March | |
Professor Apala Majumdar, Strathclyde |
Solution Landscapes in the Landau-de Gennes theory for Nematic Liquid Crystals: Analysis, Computations and Applications |
| 26th Feb | |
Sarah Ferguson Briggs, Imperial |
Exploring the linear stability of core-annular flow with ferrofluids: the role of magnetic fields and an axial rod |
| 19th Feb |  |
Jisun Im, Warwick |
Nanomaterials for advanced printed electronics |
| 12th Feb |  |
Andreas Kyprianou, Warwick |
Mathematics of Radiation Transport Modelling |
| 5th Feb |  |
Brendan Spillane, Warwick |
Intellectual Property and Software |
| 29th Jan |  |
Emmanouil Kakouris, Warwick |
Material Point Method for solving fracture and contact mechanics problems |
| 22nd Jan |  |
Ben Hourahine, Strathclyde |
Large scale approximate quantum models for materials, molecules and interfaces |
| 15th Jan |  |
Garth Wells, Cambridge |
Solving differential equations at the exascale |
| 8th Jan |  |
Katarzyna Macieszczak, UoW |
Quantum Jump Monte Carlo: principles, challenges, and perspectives |
| 27th Nov |  |
Arpan Mukhopadhyay, UoW |
Consensus Dynamics on Networks of Biased Agents |
| 20th November |  |
Kim Jelfs, Imperial College London |
Computational discovery of molecular materials |
| 13th Nov |  |
Michael Faulkner, University of Warwick |
Fast sampling at phase transitions in statistical physics |
| 6th Nov |  |
Ricardo Grau-Crespo, University of Reading |
Designing materials for thermoelectric applications: density functional theory and machine learning |
| 30th Oct |  |
Clarice Poon, University of Bath |
Sparsistency for inverse optimal transport |
| 23rd Oct |  |
Ellen Luckins, University of Warwick |
Multiscale free-boundary problems in reactive decontamination and filtration |
| 16th Oct |  |
Edit Mátyus, ELTE Institute of Chemistry |
Relativistic QED developments for atomic and molecular bound state computations |
| 9th Oct |  |
Till Bretschneider, University of Warwick |
Image-based modelling of cell membrane dynamics in cell migration and cell drinking |
| 2nd Oct |  |
Lukas Hörmann (University of Warwick) |
The impact of the atomic structure of an interface on its electronic and mechanical properties |
Past Seminars (2022/23)
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Date |
Speaker | Presentation | |
| 19th June |  |
Rocco Martinazzo (Università degli Studi di Milano) |
Quantum dynamics with a multitude of electronic states: from electronic friction to quantum hydrodynamics of coupled e-n systems |
| 12th June |  |
Zsuzsanna Koczor-Benda (University of Warwick) |
Computational molecular design for terahertz detection and surface-enhanced applications |
| 5th June |  |
Ferran Brosa Planella (University of Warwick) |
Asymptotic methods for lithium-ion battery models |
| 22nd May |  |
Randa Herzallah (University of Warwick) |
Fully Probabilistic Control for Quantum Systems |
| 15th May |  |
Mohsen Mirkhalaf (University of Gothenburg) |
Deep-learning-enhanced multi-scale modelling of composites |
| 24th April |  |
Long Tran-Tranh (University of Warwick) |
Sequential Decision Making Under Resource Constraints and Potential Applications to Materials Sciences |
| 13th March |  |
Edina Rosta (UCL) |
Enhanced Sampling Simulations of Biomolecular Systems |
| 6th March |  |
Yi Yu (University of Warwick) |
Detecting and localising changes in different environments |
| 27th Feb | |
Matt Ismail (University of Warwick) |
SCRTP facilities update |
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13th Feb |
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Davide De Focatiis (University of Nottingham) |
A constitutive model for high strain rate properties of amorphous polymers |
| 6th Feb 2023 |  |
Marjolein Dijkstra |
Machine learning and Inverse design of soft materials |
| 30th Jan 2023 |
Hannes Holey (Karlsruhe Institute of Technology) |
Towards multiscale modelling of boundary lubrication |
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| 23rd Jan 2023 |  |
Nils Hertl (University of Warwick) |
Investigating the dynamics of H atom scattering from surfaces with molecular dynamics simulations |
| 16th Jan 2023 |
Tilmann Hickel (Federal Institute for Materials and Research Testing, Berlin) |
Design of finite temperature materials properties enabled by innovative digital concepts |
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| 9 Jan 2023 |  |
Volker Deringer (University of Oxford) |
Atomic-scale machine learning for inorganic materials chemistry |
| 28 Nov 2022 |  |
Doireann O'Kiely (University of Limerick) |
Moving out of plane: wrinkling and buckling |
| 21 Nov 2022 |  |
Animesh Datta (Warwick University) |
Quantum simulation: An Overview |
| 14 Nov 2022 |  |
Miguel Caro (Aalto University) |
Machine-learning-driven simulation of real carbon materials |
| 7 Nov 2022 |  |
Ganna Gryn’ova (Heidelberg Institute for Theoretical Studies) |
Computational Chemistry and Machine Learning of Functional Organic Materials |
| 31 Oct 2022 |  |
Mark Greenaway (Loughborough) |
Resonant tunnelling in graphene-boron nitride transistors |
| 24 Oct 2022 |  |
Pavlo O Dral (Xiamen University Malaysia) |
Accelerating and Improving Computational Chemistry with Artificial Intelligence / |
| 17 Oct 2022 |
Federico Bosi (UCL) |
The quest for ultralightweight materials: from membranes to architected lattices |
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| 10 Oct 2022 | |
Rose K Ceronsky (École |
Extracting Design Principles from Physics-Adapted Machine Learning Problems |
| 3 Oct 2022 |  |
Tess E Smidt (MIT) |
Euclidean Symmetry Equivariant Machine Learning for Atomic Systems - |
Past Seminars (2021/22)
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Date |
Speaker | Presentation | |
| 6 June 2022 |  |
Marie Therese Wolfram (University of Warwick) |
Pedestrian Dynamics |
| 30 May 2022 |  |
Gus Hart (Brigham Young University) |
Building Useful Machine-Learned Interatomic Potentials |
| 23 May 2022 |  |
Joseph Prentice (University of Oxford) |
Efficient computation of optical properties of large-scale heterogeneous systems |
| 16 May 2022 |  |
Matthias Sachs (University of Birmingham) |
HAL: Hyperactive Bayesian Learning for Molecular Force Fields |
| 9 May 2022 | |
Chiara Gattinoni (London South Bank University) |
Electrostatic effects in nanoscale ferroelectrics |
| 14 March 2022 | |
Olga Bagerra Oxford Brookes University |
Recent developments on discovering structure-function relations of soft tissues. Case study: the knee meniscus |
| 28 February 2022 |
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Sarbani Patra University of Warwick |
The dynamics of photodissociation and isomerization reactions – Classical and quantum aspects |
| 21 February 2022 |
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Emilio Martinez-Paneda Imperial College London |
Predictive modelling of multi-physics material degradation challenges: batteries, corrosion and hydrogen embrittlement |
| 14 February 2022 |
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Julia Brettschneider University of Warwick |
Exploratory data analysis and non-parametric methods for point pattern analysis for fluorescent microscopic images and digital X-ray detectors |
| 07 February 2022 |
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Thomas Swinburne Marseille Interdisciplinary Nanoscience Center (CINaM) |
Geometric use of linear models in high accuracy or high throughput simulations of defects |
| 31 January 2022 |
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Giovanni Porta Politecnico di Milano |
Upscaling of solute transport and surface reactions in porous media |
| 24 January 2022 |
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Celia Reina University of Pennsylvania |
Predicting Non-equilibrium Phenomena: A Journey Through Space and Time Scales |
| 17 January 2022 |
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Laurent Béland Queen’s University, Ontario |
Simulating nuclear materials across multiple time and length scales |
| 10 January 2022 |
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Jerry Wang Carnegie Mellon University |
Let's Get Moving: Modeling and Simulation of Active Matter from the Pico-Scale to the Pedestrian-Scale |
| 06 December 2021 |
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Juliana Morbec University of Keele |
Exploring surfaces and interfaces with first-principles quantum mechanical simulations |
| 29 November 2021 |
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Brendan Spillane University of Warwick |
Software, IP and Warwick Innovations |
| 23 November 2021 |
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Rebecca Nichols University of Oxford |
Enabling functional materials with microscopy and modelling |
| 22 November 2021 |
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Michele Ceriotti Ecole Polytechnique Federale de Lausanne |
Keynote seminar: Atomistic simulations in the age of machine learning |
| 15 November 2021 |
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Ryosuke Jinnouchi Toyota Central R&D Labs |
On-the-fly machine-learned inter-atomic potentials: method and applications |
| 08 November 2021 |
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Jörg Schröder Universität Duisburg-Essen |
Characterization of magneto-electric composites: An algorithmic scale-bridging scheme |
| 01 November 2021 |
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Sam Magorrian University of Warwick |
Moiré superlattice effects in twisted bilayers of 2D semiconductors |
| 25 October 2021 |
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University of Oxford |
Exploring reactions mechanisms through automation and machine learning |
| 18 October 2021 |
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Queen Mary University London |
Sustainably synthesised metal-organic frameworks for sustainability applications |
| 11 October 2021 |
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Fordham University |
Scientific opportunities of automating materials synthesis: a case study of hybrid organic-inorganic hybrid perovskites |
| 04 October 2021 |
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Aix Marseilles University |
Nonadiabatic dynamics in the long timescale: the next challenge in computational photochemistry |
Past Seminars (2020/21)
For previous speakers please click here.
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Date |
Speaker | Presentation | |
| 21 June 2021 |  |
Monica Riva |
Flow and transport: the role of Sub-Gaussian features in porous systems |
| 14 June 2021 |  |
Professor Pablo Debenedetti |
The Phase Behaviour of Supercooled Water: A Computational Perspective |
| 7 June 2021 |  |
ETH Zürich |
Combining Machine Learning and Molecular Dynamics Simulations |
| 24 May 2021 |  |
University of Warwick |
Deep Learning for Excited States of Molecules: Efficient Prediction of Orbital Energies and Photoemission Spectra |
| 17 May 2021 |  |
IPPT Pan |
Diffuse interface modelling of microstructures and propagating instabilities in shape memory alloys |
| 10 May 2021 |  |
University of Nottingham |
TexGen - Open-Source Software for Geometric Modelling of Textile Structures |
| 26 Apr 2021 |  |
Loughborough University |
New Analysis Tools for Electronic Structure Computations: From Numbers to Chemical Insight |
| 25 Mar 2021 |  |
King's College London / London Thomas Young Centre for the Theory and Simulation of Materials |
From Green Tea to Snow Crystals: Understanding Complex Systems with the Aid of Supercomputers |
| 8 Mar 2021 |  |
Celine Merlet |
Combining NMR, DFT calculations and mesoscopic models to improve our understanding of supercapacitors |
| 1 Mar 2021 |  |
Stefan Klus |
Data-driven analysis of complex dynamical systems |
| 22 Feb 2021 |  |
University of Nottingham |
A high-throughput computational screening of porous materials for biogas purification |
| 15 Feb 2021 |  |
University of Technology, Eindhoven |
The mechanical behaviour of tungsten under irradiation and heat loads |
| 8 Feb 2021 |  |
University of Manchester |
Modelling insights into coatings for corrosion protection |
| 1 Feb 2021 |  |
Vikram Deshpande |
Micro-architected solids: does toughness characterise fracture? |
| 25 Jan 2021 |  |
Zhen Li |
From deformation potential extraction to thermoelectric transport simulations: |
| 18 Jan 2021 |  |
University of Warwick |
Stochastic activation and bistability in a biological regulatory network |
| 8 Dec 2020 |
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Bora Karasulu University of Warwick |
First-Principles Modelling of All Solid-State Battery (ASSB) Materials Abstract |
| 30 Nov 2020 |
|
University of Birmingham |
Peculiar solute diffusion mechanisms in hcp-Ti Abstract |
|
16 Nov 2020 |
 |
Forschungszentrum Jülich |
Effects of in vivo conditions on amyloid-βaggregation: computational approaches Abstract |
| 9 Nov 2020 |
|
Cardiff |
Multiscale atomistic modelling applied to materials design and heterogeneous catalysis |
| 2 Nov 2020 |
|
CNAM |
Propagating plastic instabilities in planar architectured materials |
| 26 Oct 2020 |
|
University of Warwick |
Towards Simulated Absorbtion Spectra and Energy Transfer in Molecule-Inorganic Systems |
| 19 Oct 2020 |
|
University of Southampton |
Ubermag: Interactive micromagnetic simulations in Jupyter |
| 12 Oct 2020 |
|
University of Warwick |
Dislocation distributions at finite temperature |
| 5 Oct 2020 |  |
University of Warwick |
Feedback control of falling liquid films using a hierarchical model approach |
Past Seminars (2019/20)
| Date | Speaker | Presentation | |
| 15 June 2020 |  |
University of Warwick |
Quantum interference in molecular scale junctions |
| 08 June 2020 |  |
Harvard University
|
"Learning machine learned potentials on the fly" |
| 01 June 2020 |  |
School of Mathematical Sciences, |
Multiscale modelling of flow- induced crystallisation in polymers |
| 18 May 2020 |  |
Oxford University |
Micromechanical modelling of near-ideal polymer networks |
| 11 May 2020 |  |
King's College London |
Variational coarse-graining and Mean First Passage Times in Markov State Models |
| 4 May 2020 |  |
University of Warwick |
Machine Learning Augmented Density Functional Tight Binding Theory |
| 9 March 2020 |  |
Cambridge |
Ab initio thermodynamics with the help of machine learning |
| 2 March 2020 |  |
University of Warwick |
Critical train speeds for high-speed rail embankment and embankment reinforcement |
| 24 Feb 2020 |  |
Cambridge University |
Random Search for Interface Structure Prediction – Computational Discovery Going Beyond Crystals |
| 17 Feb 2020 |  |
University of Warwick
|
Warwick Ventures, the Technology Transfer Office of the University of Warwick |
| 10 Feb 2020 |  |
Julien YVONNET
|
Modelling damage in strongly heterogeneous materials with phase field: construction of meso models and topology optimization |
| 3 Feb 2020 |  |
NVIDIA |
Latest Performance Enhancements to Gromacs on Single and Multiple GPUs |
| 27 Jan 2020 |  |
Bristol University |
Entos: quantum simulation software for industrial challenges |
| 20 Jan 2020 |  |
UK Atomic Energy Authority, |
Microscopic Models for Macroscopic Effects of Irradiation |
| 13 Jan 2020 |  |
Rutherford Appleton Laboratory, STFC |
The Role of Computer Simulations in Large Scale Experiments: |
| 2 Dec 2019 |  |
University College London |
Modelling dynamics and thermodynamics of conformational transitions during |
| 25 Nov 2019 |
University of Warwick |
Computational approaches to study membrane proteins structures |
|
| 18 Nov 2019 |  |
The University of Manchester |
Course-grained modelling of complex systems: from molecular fluids to |
| 11 Nov 2019 |  |
Department of Chemistry |
A Dichotomy: Opposing partial charge representations for ionic liquids |
| 4 Nov 2019 |  |
CERMICS |
Self-consistency in density functional theory |
| 28 Oct 2019 |  |
ICAMS |
Extended timescales simulations of structural phase transformations in materials |
| 21 Oct 2019 |  |
Mathematics Institute |
Making a splash: designing a new framework for water collection efficiency |
| 14 Oct 2019 |
|
School of Engineering |
Quantum and phonon interference enhanced molecular-scale thermoelectricity |
| 7 Oct 2019 |
|
Department of Physics & School of Engineering |
Learning atomic and electronic interactions from microscopic observables |
| 30 Sept 2019 |
|
Institute for Solid State Physics |
Rational Design of Hybrid Interfaces For Organic Electronics |
Past Seminars (2018/19)
| Date | Speaker | Presentation | |
| 24 June 2019 |
|
Theory & Simulation of Condensed Matter Group, Physics, King's College London |
Size and shape dependence of activity of metallic nanoparticles
|
| 17 June 2019 |  |
School of Computing, University of Leeds |
Interactive visualization for the design, prototyping and development of research software
|
| 10 June 2019 |
|
College of Engineering, Swansea University |
Mechanics of geometrically disordered cellular materials
|
| 03 June 2019 |
|
Department of Psychology, University of Warwick |
A Bayesian and Frequentist Multiverse Pipeline for Multinomial Processing Tree Models – Applications to Recognition Memory
|
| 20 May 2019 |
|
Institute for Future Transport and Cities, |
Atomic Scale Modelling of Diffusion in Energy Materials
|
| 13 May 2019 | |
Mathematics Institute, University of Warwick |
Physics+data-driven interatomic potentials based on permutation-invariant polynomials
|
| 29 April 2019 |
|
University of Leeds |
Atomistic spin dynamics with a quantum thermostat
|
| 11 March 2019 |
|
Fritz-Haber Institute, Berlin |
Nuclear quantum effects in weakly bonded systems
|
| 4 March 2019 |
|
Warwick Medical School |
The light microscopy imaging pipeline at Warwick Medical School
|
| 25 Feb 2019 |
|
Institute for Risk and Uncertainty, Liverpool |
Connections between Rare-Event Simulation and Bayesian Inference
|
| 18 Feb 2019 |
|
John Huber – University of Oxford, Department of Engineering Science. Ananya Renuka Balakrishna – University of Minnesota, Department of Aerospace Engineering and Mechanics |
Phase field methods for simulating ferroelectrics and other materials
|
 |
|||
| 11 Feb 2019 |  |
CEA Saclay, France |
Free energy landscape of point defects in body centered cubic metals |
| 4 Feb 2019 |
|
Warwick Manufacturing Group |
Multi-agent Deep Reinforcement Learning with Extremely Noisy Observations
|
| 28 Jan 2019 |
|
Babraham Institute, Cambridge |
Modelling of Chromosome Structure and Function
|
| 21 Jan 2019 |
|
Warwick Mathematics Institute / Turing Institute |
Predicting risk of hospital admission and readmission of Scottish population; Measuring Sample Quality with diffusions
|
| 14 Jan 2019 | |
Elementary Particle Physics Group, Warwick Physics |
Reconstruction of neutrino-induced events in Liquid-Argon Time-Projection Chamber (LArTPC) Detectors
|
| 3 Dec 2018 |
|
Institute for the Physics of Living Systems, University College London |
Minimal coarse-grained models for biological assembly
|
| 26 Nov 2018 |
|
School of Engineering, University of Warwick |
Stochastic Simulation of Reaction-Diffusion Systems
|
| 19 Nov 2018 |
|
Faculty of Engineering, Department of Materials, Imperial College |
Simulating charged defects in 2d materials: how we taught electronic screening to machines
|
| 12 Nov 2018 |
|
Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick |
Modifying the bandstructure of half-Heuslers to improve their thermoelectric power factor
|
| 05 Nov 2018 |
|
Faculty Research Centre in Flow Measurement and Fluid Mechanics, Coventry University |
Monte Carlo methods for massively parallel architectures
|
| 29 Oct 2018 |
|
Warwick Centre for Predictive Modelling, University of Warwick |
Electron-spin mediated distortion in metallic systems
|
| 15 Oct 2018 |
|
Warwick Centre for Predictive Modelling, University of Warwick |
First principles design of new multiferroic materials
|
| 08 Oct 2018 | |
Andrew Davis UK Atomic Energy Authority, Culham Centre for Fusion Energy, Abingdon |
High Performance and CAD based Radiation Transport
|
Past Seminars (2017/18)
| Date | Speaker | Presentation | |
| 25 June 2018 |
|
School of Mathematics and Physics |
Variations on kernel density estimation |
| 18 June 2018 |
|
Department of Mathematical Sciences |
A performance portable framework for molecular simulations |
| 11 June 2018 |
|
Physics Department |
A predilection for precise prediction: trying to model materials reliably |
|
21 May 2018 |
|
School of Biological and Chemical Sciences, Queen Mary University of London (QMUL) |
Modelling aggregation-induced emission in organic crystals |
| 16 May 2018 |
|
University of Texas at Austin |
Correlating structure and function for nanoparticle catalysts Abstract Slides |
| 30 Apr 2018 |
|
Chemical and Process Engineering |
Multiscale modelling of surfaces and interfaces |
| 30 Apr 2018 |
|
Warwick Mathematics Institute |
Predicting Rare Events via Large Deviations Theory: Rogue Waves and Motile Bacteria Abstract Slides |
| 12 Mar 2018 |
|
Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick |
Large-scale real-space electronic structure calculations Abstract Slides |
| 05 Mar 2018 |
|
Department of Statistics, University of Oxford |
Biologically inspired de novo protein structure prediction Abstract Slides |
| 26 Feb 2018 |
|
Mechanical Engineering, University of Michigan, Ann Arbor, USA |
Large-scale real-space electronic structure calculations Abstract Slides |
| 19 Feb 2018 |
|
Tribology and Wear, Fraunhofer IWM, Freiburg |
Tribology of diamond and silicon: atomic-scale insights from computers simulations Abstract Slides |
| 12 Feb 2018 |
|
Department of Aeronautics, Faculty of Engineering, Imperial College London |
Uncertainty Quantification and Aircraft Engines Abstract Slides |
| 05 Feb 2018 |
|
Department of Physics and Astronomy, University of Sheffield |
Unusual Dynamic Processes in Polymer Nanocomposites Abstract Slides |
| 29 Jan 2018 |
|
Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick |
Transport in two-dimensional materials Abstract Slides |
| 22 Jan 2018 |
|
Met Office |
Modelling clouds for weather, climate and beyond… Abstract Slides |
| 15 Jan 2018 |
|
Faculty of Engineering, University of Bristol |
Multi-scale cellular automata finite element (CAFE) framework for fracture in heterogeneous materials: to exascale via coarrays/MPI hybrid programming Abstract Slides |
| 4 Dec 2017 |  |
Ben Chapman |
Ion cyclotron emission as a diagnostic of the time evolution |
 |
Demetris Marnerides WCPM/WMG |
Deep Learning for the High Dynamic Range Imaging Pipeline |
|
| 27 Nov 2017 |  |
Magnus Richardson Zeeman Mathematical Biology Institute, Warwick |
Neurons, Synapses and neuromodulators |
| 23 Nov 2017 |
|
Bálint Aradi |
DFTB+, the fast way of doing quantum mechanics Abstract Slides |
| 06 Nov 2017 |  |
Felix Hofmann Department of Engineering Science University of Oxford |
Atomic Scale Defects: Probing Structure and Function Abstract Slides |
| 30 Oct 2017 |  |
Laura Ratcliff, Imperial College |
Upscaling DFT Capabilities for the Many Thousand Atoms Regime |
|
Jolyon Aarons, Warwick Physics |
Metallic DFT On Nanoparticles with Thousands of Atoms |
|
 |
Luigi Genovese, L_Sim, CEA Grenoble |
Opportunities from Accurate and Efficient Density Functional Theory |
|
| 23 Oct 2017 |  |
Juergen Branke Warwick Business School |
|
| 16 Oct 2017 |  |
Reinhard Maurer Department of Chemistry, University of Warwick |
Controlled Self-Assembly, Switching, and Catalysis: |
| 9 Oct 2017 |  |
Gabriele Sosso Department of Chemistry, Unviersity of Warwick |
Predicting Crystal Nucleation Rates via Atomistic Simulations: The Case of Ice Nucleation Abstract Slides |
Past Seminars (WCPM & CSC, 2016/17)
| Date | Speaker | Presentation | |
| 26 June 2017 |
|
WCPM & School of Engineering, University of Warwick |
Modular Bayesian uncertainty assessment for structural health monitoring
|
|
|
WCPM & School of Engineering, University of Warwick |
Quantum transport simulations for understanding the thermoelectric effect in nanocomposites
|
|
| 19 June 2017 |
|
Research Software Engineering, University of Sheffield |
Bad software and how it's ruining your research
|
| 12 June 2017 |
|
Mathematics Institute and Center for Complexity Science, University of Warwick |
Oscillatory kinetics in cluster-cluster aggregation
|
| 05 June 2017 |
|
Department of Chemistry, University of Memphis |
The role of transition metals in the structure and reactivity of astrochemicals
|
| 22 May 2017 |
|
Engineering and Materials Science, Queen Mary University of London |
Cracking me softly – the mechanics of hyperelastic Kirigami structures
|
| 15 May 2017 |
|
Physical Sciences, University of Kent |
First principles design of new multiferroic materials
|
| 13 Mar 2017 |
|
Warwick Life Sciences |
Design principles of cellular systems from evolutionary and systems dynamics perspectives |
| 6 Mar 2017 |
|
Reading Chemistry |
Computational thermodynamics: how to calculate phase diagrams without the fuss |
| 27 Feb 2017 |
|
Karlsruhe Institute of Technology |
Contact and cavitation: Computer models for tribological processes |
| 20 Feb 2017 |
|
Warwick Physics |
The dynamics and flexibility of biomedically important proteins: a combined computational/experimental approach to tackle antimicrobial resistance (AMR)
|
| 13 Feb 2017 |
|
Warwick Maths / WMG |
Computational and mathematical modelling of acoustic linears in aircraft engines
|
| 6 Feb 2017 |
|
Head of Research Software Development, UCL |
Computational Science As A Service: A new institutional model for research software engineering
|
| 30 Jan 2017 |
|
University of Bristol |
What is good research software, how can it be engineered, and is it deliverable within the constraints of academic projects?
|
| 23 Jan 2017 |
|
Connected Systems Research Group, School of Engineering, Warwick |
Exploring the Potential for FPGA Scientific Computing Research at Warwick
|
| 16 Jan 2017 |
|
James Elliot |
Interfacial barriers to thermal transport in carbon nanomaterials and polymer-nanotube composites: a molecular modelling study
|
| 5 Dec 2016 |
|
Christopher Robertson |
Diabatization strategies for non-adiabatic dynamics: photodissociation of acetylene and NO/Au 3 scattering
Abstract  |
| 28 Nov 2016 |
|
Ali Raeini |
|
| 21 Nov 2016 |
|
David Packwood |
|
| 14 Nov 2016 |
|
Steve Fitzgerald |
|
| 07 Nov 2016 |
|
Mikhail Poluektov |
|
| 31 Oct 2016 |
|
Paola Carbone |
|
| 24 Oct 2016 |
|
David Quigley |
|
| 17 Oct 2016 |  |
Tom Hudson Mathematics Institute, University of Warwick |
|
Past Seminars 2015/2016
| Date | Speaker | Presentation | |
| 31 May 2016 |  |
Ben Graham Department of Statistics, University of Warwick |
|
| 24 May 2016 |   |
Duncan Lockerby School of Engineering, University of Warwick David Stephenson School of Engineering, University of Warwick |
Accelerating a multiscale continuum-particle fluid dynamics model
with on-the-fly machine learning
|
| 17 May 2016 |
 |
Gareth Conduit
Department of Physics, University of Cambridge |
|
| 10 May 2016 |
 |
Torgyn Shaikhina
School of Engineering, University of Warwick |
Machine Learning for predictive modelling based on small biomedical and clinical data
Abstract (PDF), Slides (PDF) |
| 3 May 2016 |
 |
Department of Statistics, University of Warwick
|
Bayesian inference and model selection for stochastic
epidemics and other coupled hidden Markov models
(with special attention to epidemics of
|
| 26 Apr 2016 |
 |
Ariel Lozano
Basque Centre for Applied Mathematics |
Bond-selective chemical reactivity from first principles:
|
| 8 Mar 2016 |
 |
Judith Rommel
Department of Chemistry, University of Cambridge |
Predictive Multi-scale Modelling - an Interdisciplinary
Perspective and the Case of Density Embedding Methods
|
| 1 Mar 2016 |
 |
Department of Physics, University of Warwick
|
Quantum Engineering for electrons and spins
|
| 16 Feb 2016 |
 |
Igor Khovanov
School of Engineering, University of Warwick |
Dynamics of Large Fluctuations: from Chaotic Attractors to Ion Channels |
| 9 Feb 2016 |
 |
Department of Computer Science,
University of Warwick
|
Image clustering based on camera fingerprints |
| 2 Feb 2016 |  |
Scott Habershon Department of Chemistry, University of Warwick |
Progress and perils in predictive computational catalysis Abstract (PDF) |
| 26 Jan 2016 |
 |
Charles Gadd
Warwick Centre for Predictive Modelling, University of Warwick |
Uncertainty Quantification with Gaussian Process Latent
Variable Models |
| 19 Jan 2016 |
 |
Warwick Centre for Predictive Modelling,
University of Warwick |
Uncertainty Quantification Using Deep Gaussian Processes
and Variational Bayesian inference
|
| 8 Dec 2015 |
 |
School of Mathematical Sciences, University of Nottingham
|
Novel stochastic thermostats for rigid body dynamics
|
| 26 Nov 2015 |
 |
Technische Universität München |
Predictive Coarse-Graining Abstract (PDF), Slides (PDF) |
| 17 Nov 2015 |
 |
Department of Physics, University of Cambridge
|
Computational Materials Discovery meets Experiment Abstract (PDF) |
| 10 Nov 2015 |
|
Savvas Triantafyllou |
Towards a multiscale framework for robust simulation of inelastic dynamic processes Abstract (PDF), Slides (PDF) |
| 3 Nov 2015 |
|
Keith Refson |
Reliable Knowledge: How far can we trust electronic structure simulations? Abstract (PDF) |
| 27 Oct 2015 |
|
Manuel Aldegunde |
Exchange-Correlation Functional with Uncertainty
Quantification Capabilities for Density Functional Theory |
| 20 Oct 2015 |
|
Vahid Niasar |
Pore-scale analysis of dynamics of two-phase flow
in porous media |
| 13 Oct 2015 |
|
Stela Makri |
Dimensionality Reduction Methods in Predictive Modelling |
| 13 Oct 2015 |
|
Louis Ellam |
Approximate Bayesian Inference for Machine Learning |
| 6 Oct 2015 |
|
Matteo Icardi |
On the predictive capabilities of multiphase Darcy flow |
Past Seminars 2014/2015
| Date | Speaker | Presentation | |
| 25 Jun 2015 |
|
Nicholas Hine |
Excited state calculations and theoretical spectroscopy of complex nanomaterials using Linear-Scaling Density Functional Theory Abstract (PDF), Slides (PDF) |
| 18 Jun 2015 |
|
Andrew Stuart |
Probabilistic Numerical Methods for Deterministic Differential Equations Abstract (PDF), Slides (PDF) |
| 11 Jun 2015 |
|
Gábor Csányi |
Applying machine learning to quantum mechanics Abstract (PDF), Slides (PDF) |
| 4 Jun 2015 |
|
Shiwei Lan |
Sampling constrained probability distributions using Spherical Augmentation Abstract (PDF), Slides (PDF) |
| 28 May 2015 |
|
Łukasz Figiel |
Computational modelling for performance improvement of polymer nanocomposites Abstract (PDF), Slides (PDF) |
| 15 May 2015 |
|
Peter Brommer |
Uncertainties in classical effective potentials: sources and quantification strategies Abstract (PDF), Slides (PDF) |
| 7 May 2015 |
|
Mark Rodger |
Predictive Modelling: a view from the atomic level Abstract (PDF), Slides (PDF, PPTX) |
| 30 Apr 2015 |
|
David Quigley |
Modelling crystal nucleation and growth Abstract (PDF), Slides (PDF, PPTX) |
| 23 Apr 2015 |
|
Claudia Schillings |
Scaling Limits in Computational Bayesian Inversion Abstract (PDF), Slides (PDF) |
| 12 Mar 2015 |
|
Julie Staunton |
Density functional theory and slowly varying fluctuations at finite temperature to describe alloy and magnetic phase diagrams Abstract (PDF), Slides (PDF) |
| 5 Mar 2015 |
|
James Kermode |
Molecular Dynamics with on-the-fly Machine Learning of Quantum |
| 26 Feb 2015 |
|
Mark Girolami |
Differential Geometric MCMC Methods |
| 19 Feb 2015 |
|
Akeel Shah |
Efficient emulation of high-dimensional outputs using manifold |
| 12 Feb 2015 |
|
Neophytos Neophytou |
Electronic, thermal, and thermoelectric transport in nanostructures |
| 5 Feb 2015 |
|
Aretha Teckentrup |
Quasi- and Multilevel Monte Carlo Methods for Bayesian Inverse |
| 29 Jan 2015 |
|
Charo del Genio |
Constructing and sampling graphs with specified joint-degree matrix |
| 22 Jan 2015 |
|
Alfonso Jaramillo |
Predictive Modelling of Riboregulatory Circuits to Re-engineer Living Cells |
| 15 Jan 2015 |  |
Tim Sullivan |
Consistency, Robustness, and Brittleness of Bayesian Inference |
| 8 Jan 2015 |  |
Jesper Kristensen Applied and Engineering Physics, Cornell University, Ithaca NY |
Uncertainty Quantfication with Surrogate Models in Alloy Modelling |
