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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 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.

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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WCPM: Jörg Schröder (Universität Duisburg-Essen)

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

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Jörg Schröder (Universität Duisburg-Essen)

Abstract:

Materials which combine two or more ferroic characteristics are known as multiferroics and can exhibit an interaction between electric and magnetic fields. This magneto-electric (ME) coupling can find applications in sensor technology or in electric field-controlled magnetic data storage devices. Since most ME single-phase materials show an interaction between electric polarization and magnetization far
below room temperature and therefore outside of a technical relevant temperature range, the manufacturing of two-phase composites, consisting of a ferroelectric matrix with magnetostrictive inclusions, becomes important. They generate the ME coupling at room temperature as a result of the interaction of their constituents.


We distinguish between the direct and converse ME effect, whereas the direct effect characterizes magnetically induced polarization, where an applied magnetic field yields a deformation of the magneto-active phase which is transferred to the electric phase. Furthermore, the converse effect characterizes electrically activated magnetization. Hence, the ME coupling of composite materials significantly depends on the material behavior of both phases as well as on the morphology of the composite's microstructure.


In this contribution we discuss the modeling of micro-heterogeneous composites with electrically and magnetically active phases, which exhibit as a product property an effective (macroscopic) magneto-electric coupling. In order to determine the effective properties a homogenization approach, the so-called FE2 method, is performed, which combines via a scale bridging the macro- and microscopic level. In order to predict a realistic coupling behavior we implemented suitable material models on the microscopic level for the individual phases to depict the characteristic
hysteresis loops.

Literature:

J. Schröder. A numerical two-scale homogenization scheme: the FE2 method. In Plasticity and Beyond: Microstructures, Crystal-Plasticity and Phase Transitions, Editors: J. Schröder & K. Hackl, CISM courses and lectures, (2014) , Vol. 550, 1-64, Springer- Verlag.

J. Schröder, M. Labusch, M.-A. Keip. Algorithmic two-scale transition for magneto-electro-mechanically coupled problems. FE2-scheme: Localization and Homogenization. Computer Methods in Applied Mechanics and Engineering (2016), 253-280.

N.A. Spaldin, M. Fiebig. The renaissance of magnetoelectric multiferroics. Materials Science (2005), 391-392.

S.C. Hwang, C.S. Lynch, R.M. McMeeking. Ferroelectric/ferroelastic interactions and a polarization switching model. Acta Metallurgica et Materialia (1995), 2073-2084.

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Past Seminars (2023/24)

Date

Speaker Presentation
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

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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

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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

Matt Ismail (University of Warwick)

SCRTP facilities update

Abstract

13th Feb

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

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

Chiara Gattinoni (London South Bank University)

Electrostatic effects in nanoscale ferroelectrics

Abstract

14 March 2022

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)

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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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