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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 they 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. NOTE DURING TERM 3 OF 23/24 THESE SEMINARS WILL BE HELD IN RAMPHAL R0.14

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

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Felix Hofmann (Oxford Engineering Science)

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Location: Physical Sciences (PS0.17a)

Atomic Scale Defects: Probing Structure and Function

Atomic Scale defects play a central role in controlling the mechanical and physical properties of crystalline materials. Very small defect clusters, such as those formed during ion-implantation, contain only a few vacancies or self-interstitials and are extremely difficult to probe by transmission electron microscopy. Yet they can dramatically modify mechanical and transport properties.

In this seminar I will present work we have done probing these small defects using X-ray micro-diffraction to study the strain fields they cause. Together with laser-induced transient grating measurements of thermal conductivity and direction-dependent surface acoustic wave velocity, a multifaceted view of defect-induced changes emerges. These can be understood quantitatively through multi-scale modelling using elasticity, density functional theory and molecular dynamics simulations. Finally I will discuss some recent work using coherent X-ray diffraction to examine ion-implantation-induced strain fields and defects in complex-shaped micro-objects with tens of nanometres 3D spatial resolution. Our results show important, unintended consequences of focussed ion beam milling, and highlight exciting new opportunities for a 3D nano-scale probing of complex strain fields.

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Past Seminars (2023/24)


Speaker Presentation
10 June df

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)

Erin Johnson, Dalhousie University (Canada)

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


13 May Venkat Kapil, UCL

Venkat Kapil, UCL

Machine learning for first-principles simulations of electrons and nuclei


29 April Milica Todorovic, University of Turku (Finland)

Milica Todorovic, University of Turku (Finland)

Active learning for data-efficient optimisation of materials and processes


22 April placeholder

Industry Speaker: Dr Leonie Koch, Schrodinger

Materials Science Suite for Polymer and Battery Applications


11 March Shanmugan Shanmugam Kumar, Glasgow

Innovations in Multifunctional Materials and Composites through Additive Manufacturing and Nanoengineering


4th March placeholder Professor Apala Majumdar, Strathclyde

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


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


19th Feb JI Jisun Im, Warwick

Nanomaterials for advanced printed electronics


12th Feb andreas

Andreas Kyprianou, Warwick

Mathematics of Radiation Transport Modelling


5th Feb bspillane

Brendan Spillane, Warwick

Intellectual Property and Software


29th Jan ek

Emmanouil Kakouris, Warwick

Material Point Method for solving fracture and contact mechanics problems


22nd Jan sdf

Ben Hourahine, Strathclyde

Large scale approximate quantum models for materials, molecules and interfaces


15th Jan garthwells

Garth Wells, Cambridge

Solving differential equations at the exascale


8th Jan fd

Katarzyna Macieszczak, UoW

Quantum Jump Monte Carlo: principles, challenges, and perspectives


27th Nov adfs

Arpan Mukhopadhyay, UoW

Consensus Dynamics on Networks of Biased Agents


20th November Kim Jelfs

Kim Jelfs, Imperial College London

Computational discovery of molecular materials


13th Nov mf

Michael Faulkner, University of Warwick

Fast sampling at phase transitions in statistical physics


6th Nov rgc

Ricardo Grau-Crespo, University of Reading

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


30th Oct cp

Clarice Poon, University of Bath

Sparsistency for inverse optimal transport


23rd Oct EL

Ellen Luckins, University of Warwick

Multiscale free-boundary problems in reactive decontamination and filtration


16th Oct em

Edit Mátyus, ELTE Institute of Chemistry

Relativistic QED developments for atomic and molecular bound state computations


9th Oct till

Till Bretschneider, University of Warwick

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


2nd Oct lukas h

Lukas Hörmann (University of Warwick)

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


Past Seminars (2022/23)


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


12th June zsuzsanna

Zsuzsanna Koczor-Benda (University of Warwick)

Computational molecular design for terahertz detection and surface-enhanced applications

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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


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


13th Feb

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


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


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 /
Machine Learning


17 Oct 2022

Federico Bosi (UCL)

The quest for ultralightweight materials: from membranes to architected lattices


10 Oct 2022

Rose K Ceronsky (École
Polytechnique Fédérale de Lausanne)

Extracting Design Principles from Physics-Adapted Machine Learning Problems


3 Oct 2022

Tess E Smidt (MIT)

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


Past Seminars (2021/22)


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

Sarbani Patra

University of Warwick

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


21 February 2022

Emilio Martinez-Paneda

Imperial College London

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


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


07 February 2022

Thomas Swinburne

Marseille Interdisciplinary Nanoscience Center (CINaM)

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


31 January 2022

Giovanni Porta

Politecnico di Milano

Upscaling of solute transport and surface reactions in porous media


24 January 2022

Celia Reina

University of Pennsylvania

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


17 January 2022

Laurent Béland

Queen’s University, Ontario

Simulating nuclear materials across multiple time and length scales


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


06 December 2021

Juliana Morbec

University of Keele

Exploring surfaces and interfaces with first-principles quantum mechanical simulations


29 November 2021

Brendan Spillane

University of Warwick

Software, IP and Warwick Innovations


23 November 2021

Rebecca Nichols

University of Oxford

Enabling functional materials with microscopy and modelling


22 November 2021

Michele Ceriotti

Ecole Polytechnique Federale de Lausanne

Keynote seminar: Atomistic simulations in the age of machine learning


15 November 2021

Jinnouchi, R

Ryosuke Jinnouchi

Toyota Central R&D Labs

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


08 November 2021

Schroder, J

Jörg Schröder

Universität Duisburg-Essen

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


01 November 2021


Sam Magorrian

University of Warwick

Moiré superlattice effects in twisted bilayers of 2D semiconductors


25 October 2021


Fernanda Duarte

University of Oxford

Exploring reactions mechanisms through automation and machine learning


18 October 2021


Petra Ágota Szilágyi

Queen Mary University London

Sustainably synthesised metal-organic frameworks for sustainability applications


11 October 2021


Joshua Schrier

Fordham University

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


04 October 2021


Mario Barbatti

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.

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

Related Seminar Series