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Warwick Centre for Predictive Modelling

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

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WCPM: Christian Carbogno (Fritz-Haber-Institut der Max-Planck)

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Location: D2.02
Anharmonic Effects in Heat and Charge Transport: 
Fundamental Concepts, Novel Methods, 
and Relevant Applications
Abstract:
Although the quintessential role of anharmonicity for vibrational thermal conductivities, κ, is long known, a theory that quantitatively links κ to strongly anharmonic phenomena such as defect formation, phase transitions, and their precursors is still missing. We overcome this hurdle using symbolic regression and sensitivity analysis, thereby identifying the fundamental actuating mechanisms. This allows us to devise a rapid high-throughput workflow for thermal insulator discovery, which we demonstrate by
scanning over 700 materials and identifying 80 ultra-insulating compounds [1]. The underlying microscopic mechanisms are investigated by fully anharmonic ab initio Green-Kubo calculations for over 50 materials [2], which substantiate that short-lived symmetry changes, e.g., local distortions or global rearrangements, lead to a breakdown of the phonon picture and to ultra-low κ. Eventually, we discuss how to account for these phenomena when assessing electronic transport properties [3].
[1] T.A.R. Purcell, et al., npj Comp. Mater. (in press); arXiv:2204.12968..
[2] F. Knoop et a., Phys. Rev. Lett. 130, 236301 (2023).
[3] M. Zacharias, M. Scheffler, and C. Carbogno, Phys. Rev. B 102, 045126 (2020).
Bio:
Christian Carbogno studied Physics at the Technical University of Munich, working on non-adiabatic effects in the dynamics of molecules of surfaces under the supervision of Prof. Dr. Axel Gross. In his Ph.D. research, again supervised by Prof. Dr. Axel Gross at the University of Ulm, he followed this research path further by applying Tully’s Surface-Hopping method to study the dissociation of oxygen on alumina using potential-energy surfaces obtained from a neural-network interpolation of first- principles data. During his first postdoc at the University of California at Santa Barbara from 2010 to 2012 with Prof. Dr. Carlos G. Levi and Prof. Dr. Chris G. Van de Walle, Christian Carbogno investigated the high-temperature thermodynamics of Zirconia using ab initio MD. In his second postdoc from 2013 to 2015 at the Fritz Haber Institute of the Max
Planck Society Dr. Carbogno developed ab initio MD techniques for computing fully anharmonic thermal conductivities under the supervision of Prof. Dr. Matthias Scheffler. From 2015 to 2023, Dr. Carbogno lead the “Heat and Charge Transport” Group in the Department of Prof. Dr. Matthias Scheffler at the Fritz Haber Institute of the Max Planck Society and focused on investigating anharmonic vibrational and vibronic couplings to calculate thermodynamic equilibrium and non-equilibrium (transport) properties. Since May 2023, he is now leading the “Heat and Charge Transport at Interfaces” group in the Department of Prof. Dr. Karsten Reuter at the Fritz Haber Institute of the Max Planck Society and aims at extending the developed concepts for studying thermodynamic transport at realistic interfaces.
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Past Seminars (2024/25)

Date

 Speaker Presentation
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

Past Seminars (2023/24)

Date

 Speaker Presentation
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

Related Seminar Series