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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, though the Term 3 seminars for the 2024-2025 academic year will take place in B2.02. Please see details of each seminar to confirm the format.

If you would like to be kept informed of upcoming seminars, please send an email to wcpm-seminar-join at newlistserv dot warwick dot ac dot uk.

Details of past and upcoming presentations are below.

Upcoming Seminars

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Mon 11 Nov, '24
-
WCPM: Michael Herbst, EPFL, Institute of Mathematics and Institute of Materials
A2.05B

Time: 13.00-14.00

Seminar location: A2.05B
There will be an informal sandwich lunch outside D2.02 at 12.30.

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.

Mon 18 Nov, '24
-
Mike Chappell, Warwick
A2.05B

Time: 13.00-14.00

Seminar location: A2.05B
There will be an informal sandwich lunch outside D2.02 at 12.30.

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

Mon 25 Nov, '24
-
WCPM: Erik Bitzek, Max-Planck-Institut für Eisenforschung
A2.05B

Time: 13.00-14.00

Seminar location: A2.05B
There will be an informal sandwich lunch outside D2.02 at 12.30.

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.

Mon 2 Dec, '24
-
WCPM: Lucy Whalley, Northumbria
A2.05B

Time: 13.00-14.00

Seminar location: A2.05B
There will be an informal sandwich lunch outside D2.02 at 12.30.

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.
Mon 13 Jan, '25
-
WCPM: Naomi Hirayama, Warwick
A2.05B

Location: 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.

Mon 20 Jan, '25
-
WCPM: Jakub Lengiewicz, Luxembourg Institute of Science and Technology
A2.05B

Location: 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
Jakub Lengiewicz, Luxembourg Institute of Science and Technology

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

Mon 27 Jan, '25
-
WCPM: James Kermode, Warwick
A2.05B

Location: 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: Applying Scientific Machine Learning at the Electronic and Atomistic Scales to Model Materials Failure Processes

Abstract:Scientific machine learning (SciML) combines the positive features of mechanistic and data-driven approaches. I will describe recent work to leverage its advantages to model materials failure processes such as fracture and plasticity which simultaneously require large model systems and high accuracy by constructing efficient surrogates at the electronic structure [1,2] and interatomic potential scales [3-7]. I will also discuss the importance of robust uncertainty estimates when using surrogate models [3]. The talk will be illustrated with ongoing industrially relevant applications, e.g. austenitic stainless steels subject to radiation damage [4] and point/extended defects in BCC metals [5,6]. I will present some results from fine-tuning the MACE-MP-0 foundation model [7] to improve its (already reasonable) out-of-the-box description of these systems.[1] L. Zhang et al., npj Comput. Mater. 8 158 (2022)
[2] P. Stishenko et al. J. Chem. Phys. 161, 012502 (2024)
[3] I. R. Best, T. J. Sullivan, and J. R. Kermode, J. Chem. Phys. 161, 064112 (2024)
[4] L. Shenoy et al., Phys. Rev. Mater. 8, 033804 (2024)
[5] P. Grigorev, A. M. Goryaeva, M.-C. Marinica, J. R. Kermode, and T. D. Swinburne, Acta Mater. 247 118734Link opens in a new window (2023)
[6] M. Nutter, J. R. Kermode, and A. P. Bartók [arXiv:2406.08368] (2024)
[7] I. Batatia et al., A Foundation Model for Atomistic Materials Chemistry [arXiv:2401.00096] (2024)

Mon 3 Feb, '25
-
WCPM: Annabel Davies, Bristol
A2.05B

Location: 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.

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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.
Mon 17 Feb, '25
-
WCPM: Ryan Requist, IRB
A2.05B

Location: 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.

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Title: Strategies for including non-adiabatic effects in ab initio materials modeling

Abstract:

The advancement of ab initio methods that include non-adiabatic effects is an active research area with important consequences for materials modelling and surface chemistry. Non-adiabatic effects originate from transitions between adiabatic electronic eigenstates. Such transitions are induced by the nuclear kinetic energy operator or external electromagnetic fields and other external sources. Since the nuclear kinetic energy operator contains a small numerical prefactor, the inverse nuclear mass, it is tempting to treat it perturbatively. This is the foundation of many approaches to electron-phonon systems but comes with limitations. Quantum chemistry methods on the other hand are non-perturbative, yet it is challenging to make them practical for extended systems.

To develop a universal perturbation theory of non-adiabatic effects with controlled accuracy in terms of the electron-to-nucleus mass ratio, it is necessary to treat the nuclear kinetic energy operator as a singular perturbation. Because singular perturbations fundamentally alter a problem when they are removed, e.g. for the purpose of defining a zeroth-order Hamiltonian, they cannot be handled by standard perturbation theories. I will overview novel strategies for incorporating non-adiabatic effects in ab initio calculations, including exact-factorization-based density functional theory [1] and adiabatic perturbation theory [2] as well as our progress on implementions.

[1] R. Requist, C. R. Proetto, E. K. U. Gross, Phys. Rev. B 99, 165136, 2019.
[2] R. Requist, Phys. Rev. B 111, 024311, 2025.

Mon 24 Feb, '25
-
WCPM: Alice Cobella, Warwick
A2.05B

Location: 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.

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Modelling severity of emerging epidemics via state-space models and the lifebelt particle filter.

The inference of the severity (measured as probability of death) of an emerging epidemic is a non-trivial statistical challenge. Information on the most severe events is often collected in terms of time series of the counts of severely symptomatic cases and deaths per day/week; no data are usually available on the number of patients who recover from the disease or on timing between consecutive events. Cumulative-based counts estimators are well known to be biased but they are still considered the gold standard, as the lack of suitable data seems to prevent the use alternative methods.

In this talk we approach this problem from a state-space model (SSM) perspective, properly accounting for all the unknown underlying processes. Particle-filtering methods can be used to drive Bayesian inference of the severity parameters of interest, but they are prone to fail in this context given the low counts and discrete system. We propose the Lifebelt Particle Filter (LBPF), a new particle method that is robust to particle collapse thanks to the use of deterministic mixtures in the importance distribution and a conservative resampling scheme

Mon 3 Mar, '25
-
WCPM: Ivana Savic, KCL
A2.05B

Location: 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.

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Title: First principles simulations of electron-phonon coupling and thermoelectric transport in PbTe

I will describe our recent development of a first principles thermoelectric transport model based on the Boltzmann transport theory and its application to the classic high-performing thermoelectric material PbTe [1,2]. Unlike nowadays standard methods which calculate electron-phonon matrix elements in the entire Brillouin zone using density functional perturbation theory and Wannier/Fourier interpolation [3], our model makes use of deformation potential theory, which dramatically reduces the number of electron-phonon matrix elements that need to be computed. This development is important for narrow-gap semiconductors such as PbTe, where the band structures are often inaccurately captured by density functional theory, and the effects of electron correlations on electron-phonon matrix elements might be necessary to include [4].
Regarding the physical effects, I will show that soft transverse optical modes are the key to the high thermoelectric figure of merit of PbTe: they preserve its high electronic conductivity while suppressing the lattice thermal conductivity [1]. I will also present our recently developed understanding of the role of intervalley scattering in establishing the high thermoelectric figure of merit of p-type PbTe [2,5].
[1] J. Cao, J. D. Querales-Flores, A. R. Murphy, S. Fahy, and I. Savic, Phys. Rev. B, 98, 205202 (2018)
[2] R. D'Souza, J. Cao, J. D. Querales-Flores, S. Fahy, and I. Savic, Phys. Rev. B 102, 115204 (2020)
[3] S. Ponce, E. R. Margine, C. Verdi, and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
[4] A. R. Murphy, F. Murphy-Armando, S. Fahy, and I. Savic, Phys. Rev. B 98, 085201 (2018)
[5] R. D'Souza, J. D. Querales-Flores, J. Cao, S. Fahy, and I. Savic, ACS Appl. Energy Mater. 5, 7260 (2022)
Biography: Dr Ivana Savic joined King's College London in 2022 as a Senior Lecturer in Physics. She obtained her undergraduate degree in Electrical Engineering from the University of Belgrade, Serbia in 2003, and PhD from the University of Leeds, UK in 2006. Her postdoctoral research positions were at the Commission of Atomic Energy, Grenoble, France and the University of California, Davis, USA. Prior to joining King's College London, she led a research team at the Tyndall National Institute, University College Cork, Ireland. Dr Savic’s research focus is the development of theoretical and computational approaches to characterise and predict the transport and ultrafast processes in bulk and nanostructured materials.
Mon 10 Mar, '25
-
WCPM: Syma Khalid, Oxford
A2.05B

Location: 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: Computational microbiology of the E. coli cell envelope: successes and challenges
Abstract: The cell envelope of E. coli is a tripartite architecture - rich in a vast range of macromolecules and small ions. To understand the molecular details of the functioning of the cell envelope it is important to consider the natural complexity of its composition. It is highly likely that the multitude of molecular interactions within the envelope will impact upon e.g the conformational dynamics of individual molecules, the modes via which they bind to each other as well as many other phenomena. Thus, we adopt a ‘computational microbiology’ philosophy. While it is not feasible to incorporate all of the in vivo complexity in computational molecular models, we aim to include as much as is pragmatic to do so. I will describe some of our recent successes, with a particular focus on the outer membrane, as well as discuss currently open challenges.

Bio:

Mon 28 Apr, '25
-
WPCM, Rebecca Nealon, Warwick
B2.02

Location: B2.02 Science Concourse (there will be an informal sandwich lunch outside B2.02 at 12.30)

Time: 13.00-14.00

 

To join this meeting online click here.

 

Title: Adaptive Particle Refinement in Smoothed Particle Hydodynamics.
Speaker: Rebecca Nealon

Abstract: Adaptive mesh refinement is commonly used in grid based simulations to locally increase resolution and improve computational efficiency. However, such a method is essentially non-existent in compressible smoothed particle hydrodynamics (SPH), commonly used for astrophysical applications. In this talk I will describe our implementation of a novel adaptive particle refinement scheme for SPH. I will describe particular applications of this method and demonstrate its efficiency, accuracy, particularly useful applications and extensions.

Bio: Rebecca is a Stephen Hawking Fellow and Assistant Professor in the Astronomy and Astrophysics group at the University of Warwick. Her research focuses on warped and misaligned accretion discs and planet formation. In particular she considers protoplanetary discs (accretion discs around young stars) as well as black hole discs.

In her work she uses high resolution three-dimensional numerical simulations to model these systems. To see some of these simulations and learn more about her work, please do refer to her website or youtube page.

Mon 12 May, '25
-
WCPM, Hussein Rappel, Exeter
B2.02

B2.02

Location: B2.02 Science Concourse (there will be an informal sandwich lunch outside B2.02 12.30pm)

Time: 13.00-14.00

 

To join this meeting online click here

 

Title: Probabilistic Logic for Creating Virtual Populations
Speaker: Hussein Rappel

Abstract: Real-world phenomena are inherently associated with uncertainties. To enable trustworthy predictions, accurate risk assessments, and optimal decision-making, it is essential to address these uncertainties. However, quantifying them often requires extensive simulations based on samples drawn from the underlying population.

In many cases—such as with newly developed materials or rare climate events—only a limited number of samples are available, making this a significant challenge. Since these phenomena typically exhibit spatial characteristics, random fields can naturally be used to generate a virtual population.

In this talk, I will discuss the use of random fields and probabilistic logic to create virtual specimens, with a focus on their application to metal foams and their struts. Furthermore, since these virtual specimens must be physically viable, I will present the use of the copula theorem to ensure their physical consistency

Bio: Dr. Hussein Rappel is a Senior Lecturer (equivalent to US Associate Professor) in Computational Engineering at the Department of Engineering University of Exeter. He did his Ph.D. in Computational Sciences at the University of Luxembourg (Luxembourg) as a member of the Legato Team and at the University of Liege (Belgium) as a member of the Computational & Multi-scale Mechanics of Materials (CM3) unit. Prior to joining the University of Exeter, he was a postdoctoral researcher at the Alan Turing Institute and a member of the Computational Statistics and Machine Learning Group (CSML) at the University of Cambridge. Broadly speaking, Dr. Rappel is interested in probabilistic and statistical modeling and their intersection with engineering problems. A list of his publications can be found here ==> the link.

Mon 19 May, '25
-
WCPM, Subhash Lakshminarayana, Warwick
B2.02

Location: B2.02 Science Concourse (there will be an informal sandwich lunch outside D2.02 12.30pm)

Time: 13.00-14.00

 

To join this meeting online click here

Mon 2 Jun, '25
-
WCPM, Robert Jan-Slager
B2.02

Location: B2.02 Science Concourse (there will be an informal sandwich lunch outside D2.02 12.30pm)

Time: 13.00-14.00

 

Mon 9 Jun, '25
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WCPM: Louise Dyson, Warwick
B2.02

Time: 13.00-14.00

Seminar location: B2.02 (There will be an informal sandwich lunch outside D2.02 at 12.30)

Mon 16 Jun, '25
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WCPM: Eduardo Mendive Tapia, Barcelona
B2.02

Time: 13.00-14.00

Seminar location: B2.02 (There will be an informal sandwich lunch outside D2.02 at 12.30)

Mon 23 Jun, '25
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WCPM: Graeme Day, Southampton
B2.02

Time: 13.00-14.00

Seminar location: B2.02


There will be an informal sandwich lunch outside D2.02 at 12.30.

Mon 30 Jun, '25
-
WCPM: Jincheng Zhang, Warwick
B2.02

Time: 13.00-14.00

Seminar location: B2.02

There will be an informal sandwich lunch outside D2.02 at 12.30.

Mon 6 Oct, '25
-
WCPM: Peng Wang, Warwick
Lecture Theatre 0.04 IMC

Location: Lecture Theatre 0.04 IMC

Networking Lunch: The Recharge Room, next to Lecture Theatre 004, from 12:30pm - 1pm.

Title: TBC

Abstract: TBC

Bio: TBC

Mon 13 Oct, '25
-
WCPM: Luke Davis, The University of Edinburgh
Lecture Theatre 0.04 IMC

Location:  Lecture Theatre 0.04 IMC

Networking Lunch: The Recharge Room, next to Lecture Theatre 004, from 12:30pm - 1pm.

Title: TBC

Abstract: TBC

Bio: TBC

Bio: Dr Luke Davis is a theoretical physicist broadly working in the area of statistical physics, stochastic systems, soft matter, and theoretical biophysics. Currently, he is a (4-year) Flora Philip Fellow based at The School of Mathematics, Applied and Computational Mathematics, at the University of Edinburgh. His previous position was as an Isaac Newton Institute (INI) Postdoctoral Research Fellow at the University of Cambridge.

Current questions/topics that he is thinking and researching about:

  • How to best steer continuous and discrete-state active matter to perform useful functions efficiently?
  • Mathematical and computational exploration of the stochastic geometry of active matter.
  • Exploring efficient and robust optimization of active matter simulations.
  • How to adapt ideas and techniques from equilibrium thermodynamics to better understand the physics of active matter?
  • Biophysics, in particular modelling assemblies of disordered proteins and biomolecular condensates that may also be out-of-equilibrium.
Mon 20 Oct, '25
-
WCPM: Kirk Bevan, McGill University
Lecture Theatre 0.04 IMC

Location: Lecture Theatre 0.04 IMC

Networking Lunch: The Recharge Room, next to Lecture Theatre 004, from 12:30pm - 1pm.

Title: TBC

Abstract: TBC

Bio: The Bevan Research Group explores nanoscale materials and devices via “technology computer aided design” (TCAD) to develop next-generation energy, computing, and sensing technologies. The ultimate goal of this research is to drive the discovery of new technologies through “electronic design automation” (EDA). Through the application and development of advanced theoretical and machine learning methods, group members research materials problems limiting development of the aforementioned technological fields. Recent, ongoing, and previous research applications include: next-generation batteries, photo-electrolysis, supercapacitors, semiconductor devices, oxide electronics, molecular devices, CO2 reduction, electrocatalysis, and advanced materials synthesis/growth. These efforts are rooted in the exploration of materials from their fundamental governing principles (e.g., quantum), whereby material properties are tailored through atomic-scale and nano-scale modeling methods. Research is often conducted in close collaboration with experimental groups to enable the rapid discovery of new materials & devices for energy, electronic, and sensing applications.

Mon 27 Oct, '25
-
WCPM: Nick Tawn, Warwick University
Lecture Theatre 0.04 IMC

Location:  Lecture Theatre 0.04 IMC

Networking Lunch: The Recharge Room, next to Lecture Theatre 004, from 12:30pm - 1pm.

Title: TBC

Abstract: TBC

Bio: Dr Nick Tawn is a Reader in Statistics at the University of Warwick.

His research interests have mostly focussed on developing scalable Monte Carlo methodology for use in complex Bayesian settings; in particular MCMC and SMC techniques. He also takes a keen interest in the Machine Learning/Data Science literature with a view to using these methods to complement and accelerate the inference process.

More specifically his research has focussed on MCMC methodology in settings where the target distribution exhibits multi-modality. My PhD thesis, completed in 2017, was titled "Towards Optimality of the Parallel Tempering Algorithm". Since completion of his thesis he has continued to work on similar problems whilst writing up the ideas from my thesis for publication.

Mon 3 Nov, '25
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WCPM: Emma Davis, Warwick University
Lecture Theatre 0.04 IMC

Location:  Lecture Theatre 0.04 IMC

Networking Lunch: The Recharge Room, next to Lecture Theatre 004, from 12:30pm - 1pm.

Title: TBC

Abstract: TBC

Bio: Dr Emma Davis is a mathematical modeller whose research focuses on the dynamics of endemic and emerging infectious diseases. She uses mathematical models and statistical methods to investigate disease transmission, surveillance, and elimination strategies, with applications ranging from Neglected Tropical Diseases (NTDs) to the COVID-19 pandemic.

Her recent work includes developing models to support the detection of lymphatic filariasis resurgence in post-elimination settings, analysing the impact of vector control on mosquito-borne infections, and assessing the consequences of programme interruptions during the COVID-19 crisis on global NTD control.

Dr Davis teaches MA147: Mathematical Methods and Modelling 1 (for joint honours students) and is also committed to public engagement with science. She runs the YouTube channel “Epi with Emma”, which brings epidemiological modelling to a wider audience.

Her research has been published in leading journals including Nature Communications, The Lancet Global Health, and Philosophical Transactions of the Royal Society B. She has been recognised with multiple awards, including the Weldon Memorial Prize (2022) as part of SPI-M-O, the SPI-M-O Award for Modelling and Data Support (2022) from the UK Department of Health and Social Care, and the RAMP Early Career Investigation Award (2021) from the Royal Society.

Mon 10 Nov, '25
-
WCPM, Edwina Yeo, UCL
Lecture Theatre 0.04 IMC

Location:  Lecture Theatre 0.04 IMC

Networking Lunch: The Recharge Room, next to Lecture Theatre 004, from 12:30pm - 1pm.

Title: TBC

Abstract: TBC

Bio: Dr. Edwina Yeo is an applied mathematician whose research lies at the intersection of continuum mechanics and mathematical biology. She is currently an EPSRC National Fluid Dynamics (NFFDy) Fellow in the Department of Mathematics at University College London (UCL), where she develops continuum models to study aggregating fluid systems.

Before joining UCL, Dr. Yeo was an EPSRC Doctoral Prize Postdoctoral Researcher at the Mathematical Institute, University of Oxford. She earned her DPhil in Mathematics (2023) and an MSc in Mathematical Modelling and Scientific Computing (2018), both from the University of Oxford.

Her work combines rigorous mathematical analysis with practical applications, contributing to a deeper understanding of complex fluid dynamics and its role in biological and physical systems.

Mon 17 Nov, '25
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WCPM: Simone Swantje Köcher, Research Centre Jülich
Lecture Theatre 0.04 IMC

Location: Lecture Theatre 0.04 IMC

Networking Lunch: The Recharge Room, next to Lecture Theatre 004, from 12:30pm - 1pm.

Title: Synergy of Theory and Experimental NMR in Energy Material Research

Abstract: Nuclear magnetic resonance (NMR) spectroscopy provides a powerful tool for probing high-performance energy materials such as solid ion conductors. Probing different spin interactions enables insights into atomic dynamics across a range of time and length scales but requires computational simulation to analyse the spectral structure-property relationships. However, bridging the gap between the complexity of experimental samples and the simplifications and approximations inherent in computational model systems is challenging to tackle.

 

Our multi-scale ansatz starts with plane-wave density functional theory (DFT) to simulate NMR tensorial properties and their derived observables from first principles. DFT provides the high-quality reference NMR tensors for tensorial machine learning (ML) in order to predict NMR with comparable computational efficiency to long-timescale MD with machine learned interatomic potentials (MLIP). By combining MD simulations with ML-based NMR predictions, NMR-relevant dynamics over experimentally relevant timescales are directly simulated capturing the evolution of structure–property relationships with high accuracy. By the addition of the experimental postprocessing workflow, our approach opens the door to predictive in silico NMR experiments that reveal how local atomic environments govern macroscopic behaviour in complex materials. Finally, the simulation of quantum dynamics enables us to customise NMR experiments and increase their selectivity for electrochemical interfaces.

Bio: Simone Köcher studied chemistry at the Technical University Munich with a focus on theoretical chemistry and magnetic resonance. She conducted her PhD at IEK-9 Forschungszentrum Jülich and RWTH Aachen with Prof. Josef Granwehr in cooperation with Prof. Karsten Reuter at TU Munich simulating lithium ion battery materials and computing their spectroscopic as well as dynamic properties. After a PostDoc at TU Munich working on parallel eigensolvers (ELPA) and their implementation in electronic structure codes in collaboration with the Max Planck Computing and Data Facility (MPCDF), she joint Prof. Stefano Sanvito at Trinity College Dublin to study magnetic materials with first principles as well as machine learning methods. In 2022, she returned to the IEK-9, now IET-1, to head the new department of Theoretical Electrochemistry and Data Science working on first principles simulations of material properties, theoretical spectroscopy including quantum optimal control, and digital image processing.

Mon 24 Nov, '25
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WCPM: Mark Girolami, University of Cambridge
Lecture Theatre 0.04 IMC

Location:  Lecture Theatre 0.04 IMC

Networking Lunch: The Recharge Room, next to Lecture Theatre 004, from 12:30pm - 1pm.

Title: TBC

Abstract: TBC

Bio: Professor Mark Girolami is the Sir Kirby Laing Professor of Civil Engineering at the University of Cambridge, where he also holds the Royal Academy of Engineering Research Chair in Data-Centric Engineering. He is a Fellow of Christ’s College, Cambridge, and currently serves as Chief Scientist of The Alan Turing Institute, the UK’s national institute for data science and artificial intelligence.

A computational statistician by background, Professor Girolami’s research focuses on computational statistics, Bayesian methodology, probabilistic numerics, and their applications across engineering and the natural sciences. His projects span areas such as data-centric engineering, computational statistical inference for engineering and security, multimodal data analysis, digital twins, and urban systems modeling. He also plays a leading role in the Centre for Smart Infrastructure and Construction as Data Lead.

Before his appointment at Cambridge, Professor Girolami was Chair of Statistics at Imperial College London and one of the founding Executive Directors of The Alan Turing Institute, where he later became Strategic Programme Director and established the Lloyd’s Register Foundation Programme on Data-Centric Engineering. Earlier in his career, he spent a decade as a Chartered Engineer at IBM, before moving fully into academia.

His contributions have been widely recognized: he is a Fellow of the Royal Academy of Engineering and the Royal Society of Edinburgh, a past EPSRC Advanced and Established Career Fellow, and recipient of the Royal Society Wolfson Research Merit Award. In 2023, he was awarded the Guy Medal in Silver by the Royal Statistical Society. He has also delivered distinguished lectures including the IMS Medallion Lecture (2017), the Bernoulli Society Forum Lecture (2017), and the BCS & IET Turing Talk (2020).

Professor Girolami is also active in publishing and editorial leadership: he is Editor-in-Chief of Statistics and Computing and the founding Editor-in-Chief of Data-Centric Engineering (Cambridge University Press). Alongside his research, he is committed to teaching and mentoring, leading courses in Mathematical Methods and Computational Statistics and Machine Learning, and co-authoring the widely used textbook A First Course in Machine Learning.

Mon 1 Dec, '25
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WCPM: Dennis Prangle, University of Bristol
Lecture Theatre 0.04 IMC

Location: Lecture Theatre 0.04 IMC

Networking Lunch: The Recharge Room, next to Lecture Theatre 004, from 12:30pm - 1pm.

Title: Inference for State Space Models with Long Data by Variational Methods

Abstract: Statistical and machine learning methods allow practical inference for complex state space models (SSMs). However, standard approaches require sampling hidden states for the entire time range of interest in each training iteration, which can be impractically costly for larger datasets. Methods which use a shorter minibatch of data in each iteration are cheaper, but can introduce severe bias in a time series context. We avoid this by adapting the buffering approach of Aicher et al. (2019, 2025) to a variational inference context. We provide theoretical results supporting our approach, and empirical studies showing that the method achieves accurate results and orders of magnitude speed-ups.

Bio: Dennis Prangle is an associate professor in statistics at the University of Bristol.

His current research is on the interface between Bayesian statistics and machine learning. He is particularly interested in developing approximate inference methods such as simulation based inference approaches, variational inference and composite likelihood. One application is to likelihood-free inference, where simulation of data is possible but the likelihood function is unavailable. Another is to stochastic differential equations and he has worked on applications to population genetics, physics, ecology and epidemiology. He is also interested in experimental design and how to quickly derive effective high dimensional designs.

Mon 8 Dec, '25
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WCPM: Marcin Kamiński, Łódź University of Technology
Lecture Theatre 0.04 IMC

Location:  Lecture Theatre 0.04 IMC

Networking Lunch: The Recharge Room, next to Lecture Theatre 004, from 12:30pm - 1pm.

Title: TBC

Abstract: TBC

Bio: Prof. Marcin Kamiński has been a full professor in the Department of Structural Mechanics, Łódź University of Technology since 2015 and now He is the Head of the Discipline Civil Engineering, Geodesy & Transportation in the Faculty of Civil Engineering, Architecture & Environmental Engineering since 2019. He worked before in Division of Mechanics of Materials (1994-2009), was the Head of Department of Steel Structures (2010-2013); then He joined Department of Structural Mechanics as the Head of Division of Structural Reliability.

His main research includes the Stochastic Finite Element Method (and some other discrete stochastic numerical methods), numerical modeling of random composites including homogenization theory, reliability assessment and optimization of civil engineering structures, stochastic ageing processes, and also recently - an application of probabilistic entropy in engineering computations (in the framework of the research grant OPUS no. 2021/41/B/ST8/02432 sponsored by the National Science Center in Cracow, Poland).

He spent a postdoctoral study at Rice University in Houston, TX, USA, was a visiting professor at Leibniz-Institute of Polymer Research in Dresden, Germany, and also at Politecnico di Milano, Italy. He authored more than 200 research papers in various journals including International Journal for Numerical Methods in Engineering, Composite Structures, International Journal of Solids & Structures, and also Computers & Structures. He published two monographs: “Computational Mechanics of Composite Materials”, Springer, 2005, and also “The Stochastic Perturbation Method for Computational Mechanics”, Wiley, 2013. He serves as the associate editor in Mechanics Research Communications (by Elsevier, since 2013) and the member of editorial board in International Journal for Numerical Methods in Engineering (Wiley), Acta Mechanica (Springer), Computers & Structures (Elsevier), Journals of Composites Science and SCI (MDPI).

He was the recipient of the fellowships from Foundation for Polish Science (1996 & 1999), J. Argyris Award from ECCOMAS and Elsevier (2001), J.T. Oden Scholarship at The University of Texas (Austin, TX, USA, 2004), and also some Polish national or academic awards including Bronze Cross of Merit (1998), Silver Cross for the Longstanding Service (2017), Medal of Commission of Education (2022), and also very recently The Research Prize of Ministry of Education & Science in 2023. He has been recognized recently (since 2021) as the World’s Top 2% Scientists by Stanford University, CA, USA.

Prof. M. Kamiński teaches mainly the courses relevant to Structural Reliability, Optimization & Parametric Design and Finite Element Method, but also various courses related to Steel Structures, Strength of Materials and Theoretical Mechanics. He coauthored (with prof. B. Rogowski) the academic textbook “Technical Mechanics” having two editions – in 2009 & 2013. He taught in His career many academic courses for Civil Engineering, Environmental Engineering, Architecture & Architecture Engineering. He served as the promoter for 8 Ph.D. theses as well as for more than 40 M.Sc. and B.Sc. students.

Placeholder

Upcoming Seminars (2025/26)

Date

Speaker Presentation
06 Oct Peng Wang, Warwick

Talk Title: TBC

Abstract: TBC

13 Oct Luke Davis Luke Davis, Edinburgh

Talk Title: TBC

Abstract: TBC

20 Oct Kirk Bevan Kirk Bevan, McGill University

Talk Title: TBC

Abstract: TBC

 

27 Oct Nick Tawn Nick Tawn, Warwick

Talk Title: TBC

Abstract: TBC

3 Nov Emma Davis Emma Davis, Warwick

Talk Title: TBC

Abstract: TBC

 

10 Nov Edwina Edwina Yeo, UCL

Talk Title: TBC

Abstract: TBC

17 Nov Simone Simone Köcher, Research Centre Jülich

Talk Title: TBC

Abstract: TBC

24 Nov Girolami Mark Girolami, Cambridge

Talk Title: TBC

Abstract: TBC

1 Dec Dennis Prangle Dennis Prangle, Bristol

Talk Title: TBC

Abstract: TBC

8 Dec Marcin Marcin Kaminski, Lodz University of Technology

Talk Title: TBC

Abstract: TBC

Past Seminars (2023/24)

Date

Speaker Presentation
30 Jun JinCheng Jincheng Zhang, Warwick

Physics-informed machine learning for wind energy applications

Abstract

23 Jun graeme_day.webp Graeme Day, Southampton

Prediction-led Discovery of Functional Molecular Organic Crystals

Abstract 

16 Jun eduardo.png Eduardo Mendive Tapia, University of Barcelona

Magnetostructural properties of materials at finite temperature by means of magnetically constrained supercell calculations.

Abstract.

9 June Louise Dyson Louise Dyson, Warwick

Data-rich but time-poor: challenges in real-time pandemic modelling

Abstract.

2 June robert_jan_slager.jpg Robert-Jan Slager, Cambridge

Quantum geometry beyond single flat bands and Euler exact projected entangled pair ground states

Abstract

19 May SB Subhash Lakshminarayana, Warwick

Computational Methods for Enhancing Power System Resilience to Cyber Attacks

Abstract
12 May hussein_rappell.jpg Hussein Rappel, Exeter

Probabilistic Logic for Creating Virtual Populations

Abstract

28 Apr rebecca_nealon.jpg Rebecca Nealon, Warwick

Adaptive Particle Refinement in Smoothed Particle Hydrodynamics

Abstract

10 Mar Syma Khalid, Oxford

Computational microbiology of the E. coli cell envelope: successes and challenges

Abstract

03 Mar

Ivana Savic, KCL

First principles simulations of electron-phonon coupling and thermoelectric transport in PbTe

Abstract

24 Feb Alice Cobella, Warwick

Modelling severity of emerging epidemics via state-space models and the lifebelt particle filter.

Abstract

17 Feb

Ryan Requist, IRB

Strategies for including non-adiabatic effects in ab initio materials modeling

Abstract

03 Feb

Annabel Davies, Bristol

Statistical physics and complex networks in meta-analysis: from random walks to hypergraphs

Abstract

27 Jan James Kermode James Kermode, Warwick

Applying Scientific Machine Learning at the Electronic and Atomistic Scales to Model Materials Failure Processes

Abstract

20 Jan Jakub Lengiewicz, Luxembourg Institute of Science and Technology

Towards Deep Learning Surrogate Modelling with Uncertainty Quantification in Mechanics

Abstract

13 Jan Naomi Hirayama, Warwick Naomi Hirayama, Warwick

Theoretical Study on Local Structures in Fe-based Amorphous Alloys

Abstract

02 Dec lucy whalley

Lucy Whalley, Northumbria

Predicting the phase stability of BaZrS3 using a range of approaches: from harmonic lattice dynamics to the neuroevolution-potential framework

Abstract

25 Nov dsf

Erik Bitzek, Max-Planck-Institut für Eisenforschung

Atomistic Simulations of Dislocation – Precipitate Interactions in Ni-based Superalloys

Abstract

18 Nov fg

Mike Chappell, Warwick

Structural Identifiability Analysis: An Important Tool in Systems Modelling

Abstract

11 Nov fd

Michael Herbst EPFL

Robust error-controlled materials simulations

Abstract

04 Nov intrajit

Indrajit Maity, MPI Hamburg

Atomistic modelling of moiré materials: from excitons to phasons

Abstract

28 Oct James Edwards

James Edwards, Plymouth

Monte Carlo simulations of quantum fields with point particle trajectories

Abstract

21 Oct Emma Horton

Emma Horton, Warwick

Monte Carlo methods for branching particle systems

Abstract

14 Oct Marina Filip Marina R Filip, Oxford

Exciton (De)Localization and Dissociation in Heterogeneous Semiconductors from First Principles Computational Modeling

Abstract

7 Oct alice thorneywork Alice Thorneywork, Oxford

Uncovering molecular transport mechanisms by counting with colloids

Abstract

30 Sept Gareth Roberts

Gareth Roberts, Warwick

What does non-reversibility really buy you in MCMC, with application to parallel tempering.

Abstract

10 June df

Beñat Gurrutxaga-Lerma, Birmingham

Dynamic defect generation in metals

Abstract

03 June

Chris Patrick, Oxford

Rare earth magnets - bridging the gap between electronic and atomistic models

Abstract

20 May Erin Johnson, Dalhousie University (Canada)

Erin Johnson, Dalhousie University (Canada)

London Dispersion in Density-Functional Theory and Application to Molecular Crystal Structure Prediction

Abstract

13 May Venkat Kapil, UCL

Venkat Kapil, UCL

Machine learning for first-principles simulations of electrons and nuclei

Abstract

29 April Milica Todorovic, University of Turku (Finland)

Milica Todorovic, University of Turku (Finland)

Active learning for data-efficient optimisation of materials and processes

Abstract

22 April Placeholder

Industry Speaker: Dr Leonie Koch, Schrodinger

Materials Science Suite for Polymer and Battery Applications

Abstract

11 March Shanmugan Shanmugam Kumar, Glasgow

Innovations in Multifunctional Materials and Composites through Additive Manufacturing and Nanoengineering

Abstract

4th March Placeholder Professor Apala Majumdar, Strathclyde

Solution Landscapes in the Landau-de Gennes theory for Nematic Liquid Crystals: Analysis, Computations and Applications

Abstract

26th Feb Placeholder Sarah Ferguson Briggs, Imperial

Exploring the linear stability of core-annular flow with ferrofluids: the role of magnetic fields and an axial rod

Abstract

19th Feb JI Jisun Im, Warwick

Nanomaterials for advanced printed electronics

Abstract

12th Feb andreas

Andreas Kyprianou, Warwick

Mathematics of Radiation Transport Modelling

Abstract

5th Feb bspillane

Brendan Spillane, Warwick

Intellectual Property and Software

Abstract

29th Jan ek

Emmanouil Kakouris, Warwick

Material Point Method for solving fracture and contact mechanics problems

Abstract

22nd Jan sdf

Ben Hourahine, Strathclyde

Large scale approximate quantum models for materials, molecules and interfaces

Abstract

15th Jan garthwells

Garth Wells, Cambridge

Solving differential equations at the exascale

Abstract

8th Jan fd

Katarzyna Macieszczak, UoW

Quantum Jump Monte Carlo: principles, challenges, and perspectives

Abstract

27th Nov adfs

Arpan Mukhopadhyay, UoW

Consensus Dynamics on Networks of Biased Agents

Abstract

20th November Kim Jelfs

Kim Jelfs, Imperial College London

Computational discovery of molecular materials

Abstract

13th Nov mf

Michael Faulkner, University of Warwick

Fast sampling at phase transitions in statistical physics

Abstract

6th Nov rgc

Ricardo Grau-Crespo, University of Reading

Designing materials for thermoelectric applications: density functional theory and machine learning

Abstract

30th Oct cp

Clarice Poon, University of Bath

Sparsistency for inverse optimal transport

Abstract

23rd Oct EL

Ellen Luckins, University of Warwick

Multiscale free-boundary problems in reactive decontamination and filtration

Abstract

16th Oct em

Edit Mátyus, ELTE Institute of Chemistry

Relativistic QED developments for atomic and molecular bound state computations

Abstract

9th Oct till

Till Bretschneider, University of Warwick

Image-based modelling of cell membrane dynamics in cell migration and cell drinking

Abstract

2nd Oct lukas h

Lukas Hörmann (University of Warwick)

The impact of the atomic structure of an interface on its electronic and mechanical properties

Abstract

Past Seminars (2022/23)

Date

Speaker Presentation
19th June rocco

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

Abstract

12th June zsuzsanna

Zsuzsanna Koczor-Benda (University of Warwick)

Computational molecular design for terahertz detection and surface-enhanced applications

AbstractLink opens in a new window

5th June Profile picture of Dr Ferran Brosa Planella

Ferran Brosa Planella (University of Warwick)

Asymptotic methods for lithium-ion battery models

AbstractLink opens in a new window

22nd May 1 grey head

Randa Herzallah (University of Warwick)

Fully Probabilistic Control for Quantum Systems

Abstract

15th May

Mohsen Mirkhalaf (University of Gothenburg)

Deep-learning-enhanced multi-scale modelling of composites

Abstract

24th April

Long Tran-Tranh (University of Warwick)

Sequential Decision Making Under Resource Constraints and Potential Applications to Materials Sciences

Abstract

13th March

Edina Rosta (UCL)

Enhanced Sampling Simulations of Biomolecular Systems

Abstract

6th March

Yi Yu (University of Warwick)

Detecting and localising changes in different environments

Abstract

27th Feb Placeholder

Matt Ismail (University of Warwick)

SCRTP facilities update

Abstract

13th Feb

Placeholder

Davide De Focatiis (University of Nottingham)

A constitutive model for high strain rate properties of amorphous polymers

Abstract

6th Feb 2023

Marjolein Dijkstra

Machine learning and Inverse design of soft materials

Abstract

30th Jan 2023

Hannes Holey (Karlsruhe Institute of Technology)

Towards multiscale modelling of boundary lubrication

Abstract

23rd Jan 2023

Nils Hertl (University of Warwick)

Investigating the dynamics of H atom scattering from surfaces with molecular dynamics simulations

Abstract

16th Jan 2023

Tilmann Hickel (Federal Institute for Materials and Research Testing, Berlin)

Design of finite temperature materials properties enabled by innovative digital concepts

Abstract

9 Jan 2023

Volker Deringer (University of Oxford)

Atomic-scale machine learning for inorganic materials chemistry

Abstract

28 Nov 2022

Doireann O'Kiely (University of Limerick)

Moving out of plane: wrinkling and buckling

Abstract

21 Nov 2022

Animesh Datta (Warwick University)

Quantum simulation: An Overview

Abstract

14 Nov 2022

Miguel Caro (Aalto University)

Machine-learning-driven simulation of real carbon materials

Abstract

7 Nov 2022

Ganna Gryn’ova (Heidelberg Institute for Theoretical Studies)

Computational Chemistry and Machine Learning of Functional Organic Materials

Abstract

31 Oct 2022

Mark Greenaway (Loughborough)

Resonant tunnelling in graphene-boron nitride transistors

Abstract

24 Oct 2022

Pavlo O Dral (Xiamen University Malaysia)

Accelerating and Improving Computational Chemistry with Artificial Intelligence /
Machine Learning

Abstract

17 Oct 2022

Federico Bosi (UCL)

The quest for ultralightweight materials: from membranes to architected lattices

Abstract

10 Oct 2022 Placeholder

Rose K Ceronsky (École
Polytechnique Fédérale de Lausanne)

Extracting Design Principles from Physics-Adapted Machine Learning Problems

Abstract

3 Oct 2022

Tess E Smidt (MIT)

Euclidean Symmetry Equivariant Machine Learning for Atomic Systems -
Overview, Applications, and open questions

Abstract

Past Seminars (2021/22)

Date

Speaker Presentation
6 June 2022

Marie Therese Wolfram (University of Warwick)

Pedestrian Dynamics
Abstract

30 May 2022

Gus Hart (Brigham Young University)

Building Useful Machine-Learned Interatomic Potentials
Abstract

23 May 2022

Joseph Prentice (University of Oxford)

Efficient computation of optical properties of large-scale heterogeneous systems
Abstract

16 May 2022

Matthias Sachs (University of Birmingham)

HAL: Hyperactive Bayesian Learning for Molecular Force Fields

Abstract

9 May 2022 Placeholder

Chiara Gattinoni (London South Bank University)

Electrostatic effects in nanoscale ferroelectrics

Abstract

14 March 2022 Placeholder

Olga Bagerra

Oxford Brookes University

Recent developments on discovering structure-function relations of soft tissues. Case study: the knee meniscus

Abstract

28 February 2022

Sarbani Patra

University of Warwick

The dynamics of photodissociation and isomerization reactions – Classical and quantum aspects

Abstract

21 February 2022

Emilio Martinez-Paneda

Imperial College London

Predictive modelling of multi-physics material degradation challenges: batteries, corrosion and hydrogen embrittlement

Abstract

14 February 2022

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

Abstract

07 February 2022

Thomas Swinburne

Marseille Interdisciplinary Nanoscience Center (CINaM)

Geometric use of linear models in high accuracy or high throughput simulations of defects

Abstract

31 January 2022

Giovanni Porta

Politecnico di Milano

Upscaling of solute transport and surface reactions in porous media

Abstract

24 January 2022

Celia Reina

University of Pennsylvania

Predicting Non-equilibrium Phenomena: A Journey Through Space and Time Scales

Abstract

17 January 2022

Laurent Béland

Queen’s University, Ontario

Simulating nuclear materials across multiple time and length scales

Abstract

10 January 2022

wang, j

Jerry Wang

Carnegie Mellon University

Let's Get Moving: Modeling and Simulation of Active Matter from the Pico-Scale to the Pedestrian-Scale

Abstract

06 December 2021

Juliana Morbec

University of Keele

Exploring surfaces and interfaces with first-principles quantum mechanical simulations

Abstract

29 November 2021

Brendan Spillane

University of Warwick

Software, IP and Warwick Innovations

Abstract

23 November 2021

Rebecca Nichols

University of Oxford

Enabling functional materials with microscopy and modelling

Abstract

22 November 2021

Michele Ceriotti

Ecole Polytechnique Federale de Lausanne

Keynote seminar: Atomistic simulations in the age of machine learning

Abstract

15 November 2021

Jinnouchi, R

Ryosuke Jinnouchi

Toyota Central R&D Labs

On-the-fly machine-learned inter-atomic potentials: method and applications

Abstract

08 November 2021

Schroder, J

Jörg Schröder

Universität Duisburg-Essen

Characterization of magneto-electric composites: An algorithmic scale-bridging scheme

Abstract

01 November 2021

magorrian,sam

Sam Magorrian

University of Warwick

Moiré superlattice effects in twisted bilayers of 2D semiconductors

Abstract

25 October 2021

duartef

Fernanda Duarte

University of Oxford

Exploring reactions mechanisms through automation and machine learning

Abstract

18 October 2021

agota_petra

Petra Ágota Szilágyi

Queen Mary University London

Sustainably synthesised metal-organic frameworks for sustainability applications

Abstract

11 October 2021

schrierj

Joshua Schrier

Fordham University

Scientific opportunities of automating materials synthesis: a case study of hybrid organic-inorganic hybrid perovskites

Abstract

04 October 2021

barbatti

Mario Barbatti

Aix Marseilles University

Nonadiabatic dynamics in the long timescale: the next challenge in computational photochemistry

Abstract

Slides

Past Seminars (2020/21)

For previous speakers please click here.

Past Seminars (2019/20)

Past Seminars (2018/19)

Past Seminars (2017/18)

 

Past Seminars (WCPM & CSC, 2016/17)

Past Seminars 2015/2016

Past Seminars 2014/2015

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