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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.

From October 2016, the seminars are on Mondays, 1pm and joint with the Centre for Scientific Computing, with a focus on all aspects of research involving significant computational resource. Venues are alternating between PS0.17a (Physical Sciences) and D2.02 (Engineering), and a sandwich lunch is available from 12:45pm.

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.

Past presentations are available below.

Upcoming Seminars

Mon, Oct 29, '18
Gautam Anand (Engineering)
WCPM (D2.02)

Electron-spin mediated distortion in metallic systems

The deviation of atoms from their lattice site in crystalline systems can lead to significant variation in their properties. Such distortion can be tuned to generate the range of structural [1] and functional [2] properties in the materials, for example, local distortions have proved instrumental for superconductivity in Iron-based superconductors [3]. Distortion in ionic systems has traditionally been understood in terms of Jahn-Teller distortion [4], while for a one-dimensional chain of metals, the Peierls distortion mechanism has been proposed [5]. In real three dimensional metallic systems, a fundamental description for distortion is missing which is essential to design alloys with attractive properties. The present investigation aims to study the evolution of distortion in three-dimensional metallic systems under the influence of charge disproportion and spin effects. We present that an antiferromagnetic interaction between transition metals along with electronic charge disproportion leads to significant distortion in these metallic systems. We present ab-initio density functional theory calculation showing a spin-flip phenomena occurs on Cr due to presence of other transition metals dopants, which leads to distortion in Cr based systems. Such spin-flip phenomena depicts the deviation from Hund’s rule of maximum multiplicity. Similar deviation from Hund’s rule has been observed in the case of C603- anion, where orbital degeneracy is removed by Jahn-Teller distortion [6]. This work provides understanding of the evolution of distortion in metallic systems due to charge disproportion and spin-flip, which is analogous to the Jahn-Teller effect for ionic systems and Peierls distortion for a one-dimensional chain of metals with subtle differences introduced due to the delocalised electrons. Cr is one of the quintessential alloying elements and has been used in the range of engineering alloys including stainless steels, super-alloys, Ni-based magnetic alloys, high-entropy and medium entropy alloys. This study provides the explanation of the strengthening effect of the Cr due to its unique magnetic properties.

1. F. Gao, H. Song, F. Tian, Q. M. Hu, L. Vitos, Y. Wang, J. Shen, N. Chen, Local lattice distortion in high-entropy alloys, Physical Review Materials, 1 (2017) 023404.
2. D. Berardan, A. K. Meena, S. Franger, C. Herrero, N. Dragoe, Journal of Alloys and Compounds, 704 (2017) 693-700.
3. W. Wang, Y. Song, C. Cao, K. F. Tseng, T. Keller, Y. Li, L. W. Herringer, W. Tian, S. Chi, R. Yu, A . H. Nevidomsky, P. Dai, Local orthorhombic lattice distortions in the paramagnetic tetragonal phase of superconducting NaFe1-xNixAs, Nature Communications, 9 (2018) 3128.
4. H. A. Jahn, E. Teller, Stability of polyatomic molecules in degenerate electronic states – I – Orbital degeneracy, Proceedings of the Royal Society A, 161 (1937) 220-235.
5. R. Hoffmann, How Chemistry and Physics Meet in the Solid State, Angewandte Chemie International Edition in English, 26 (1987) 846-878.
6. C. C. Chancey, M. C. M. O’ Brian, The Jahn Teller Effect of C60 and other Icosahedral Complexes, Princeton University Press, 1997

Mon, Nov 5, '18
Martin Weigel (Coventry)
Physics (PS0.17)

Monte Carlo methods for massively parallel architectures

Abstract to follow.

Mon, Nov 12, '18
Chatu Kumarasinghe (Engineering)
WCPM (D2.02)

Bandstructure engineering of half-Heuslers for a high thermoelectric power factor

Abstract to follow.

Mon, Nov 19, '18
Johannes Lischner (Imperial)
Physics (MAS2.06)

Simulating charged defects in 2d materials: how we taught electronic screening to machines

Abstract to follow.

Mon, Nov 26, '18
Adam Noël (Engineering)
WCPM (D2.02)

Stochastic Simulation of Microscopic Reaction-Diffusion Systems

Abstract to follow.

Mon, Dec 3, '18
Andela Saric (UCL)
Physics (PS0.17)

Minimal coarse-grained models of biological assembly

Abstract to follow.

Past Seminars (2017/18)


Date Speaker Presentation
25 June 2018

Gareth Tribello

Gareth Tribello

School of Mathematics and Physics
Queen's University Belfast

Variations on kernel density estimation


18 June 2018

Eike Mueller

Eike Müller

Department of Mathematical Sciences
University of Bath

A performance portable framework for molecular simulations

Abstract Slides  

11 June 2018

Phil Hasnip

Phil Hasnip

Physics Department
University of York

A predilection for precise prediction: trying to model materials reliably


21 May 2018

Rachel Crespo-Otero

Rachel Crespo-Otero

School of Biological and Chemical Sciences, Queen Mary University of London (QMUL)

Modelling aggregation-induced emission in organic crystals


16 May 2018

Graeme HenkelmanGraeme Henkelman

University of Texas at Austin

Correlating structure and function for nanoparticle catalysts
Abstract Slides  
30 Apr 2018

Karen JohnstonKaren Johnston

Chemical and Process Engineering
University of Strathclyde

Multiscale modelling of surfaces and interfaces
Abstract Slides  

30 Apr 2018

Tobias Grafke

Tobias Grafke

Warwick Mathematics Institute

Predicting Rare Events via Large Deviations Theory: Rogue Waves and Motile Bacteria
Abstract Slides  
12 Mar 2018

Laura de Sousa OliveiraLaura de Sousa Oliveira

Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick

Large-scale real-space electronic structure calculations
Abstract Slides  
05 Mar 2018

Charlotte DeaneCharlotte Deane

Department of Statistics, University of Oxford

Biologically inspired de novo protein structure prediction
Abstract Slides  
26 Feb 2018

Vikram GaviniVikram Gavini

Mechanical Engineering, University of Michigan, Ann Arbor, USA

Large-scale real-space electronic structure calculations
Abstract Slides  
19 Feb 2018

Gianpietro MorasGianpietro Moras

Tribology and Wear, Fraunhofer IWM, Freiburg

Tribology of diamond and silicon: atomic-scale insights from computers simulations
Abstract Slides  
12 Feb 2018

Francesco MontomoliFrancesco Montomoli

Department of Aeronautics, Faculty of Engineering, Imperial College London

Uncertainty Quantification and Aircraft Engines
Abstract Slides  
05 Feb 2018

Nigel ClarkeNigel Clarke

Department of Physics and Astronomy, University of Sheffield

Unusual Dynamic Processes in Polymer Nanocomposites
Abstract Slides  
29 Jan 2018

Vasileios VargiamidisVasileios Vargiamidis

Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick

Transport in two-dimensional materials
Abstract Slides  
22 Jan 2018

Ian BoutleIan Boutle

Met Office

Modelling clouds for weather, climate and beyond…
Abstract Slides  
15 Jan 2018

Anton ShterenlikhtAnton Shterenlikht

Faculty of Engineering, University of Bristol

Multi-scale cellular automata finite element (CAFE) framework for fracture in heterogeneous materials: to exascale via coarrays/MPI hybrid programming
Abstract Slides  
4 Dec 2017

Ben Chapman
CFSA, Warwick

Demetris Marnerides

Ion cyclotron emission as a diagnostic of the time evolution
of edge density during ELM crashes in KSTAR plasmas

Deep Learning for the High Dynamic Range Imaging Pipeline


27 Nov 2017 Magnus RichardsonMagnus Richardson
Zeeman Mathematical Biology Institute, Warwick

Neurons, Synapses and neuromodulators

23 Nov 2017

Balint AradiBálint Aradi
Bremen Centre for Computational
Materials Science

DFTB+, the fast way of doing quantum mechanics
Abstract Slides  
06 Nov 2017 Felix HofmannFelix Hofmann
Department of Engineering Science
University of Oxford
Atomic Scale Defects: Probing Structure and Function
Abstract Slides  
30 Oct 2017

Laura Ratcliff, Imperial College

Jolyon Aarons, Warwick Physics

Luigi Genovese, L_Sim, CEA Grenoble

Upscaling DFT Capabilities for the Many Thousand Atoms Regime
Abstract Slides  

Metallic DFT On Nanoparticles with Thousands of Atoms
Abstract Slides  

Opportunities from Accurate and Efficient Density Functional Theory
Calculations for Large Systems
Abstract Slides  

23 Oct 2017 Juergen BrankeJuergen Branke
Warwick Business School

Optimization and Design of Complex Systems
Abstract Slides

16 Oct 2017 Reinhard MaurerReinhard Maurer
Department of Chemistry,
University of Warwick

Controlled Self-Assembly, Switching, and Catalysis:
Ab-Initio Insights into Stimulated Chemistry on Surfaces
Abstract Slides

9 Oct 2017 Gabrielle SossoGabriele Sosso
Department of Chemistry,
Unviersity of Warwick
Predicting Crystal Nucleation Rates via Atomistic
Simulations: The Case of Ice Nucleation
Abstract Slides

Past Seminars (WCPM & CSC, 2016/17)

Date Speaker Presentation
26 June 2017

André JesusAndré Jesus

WCPM & School of Engineering, University of Warwick

Modular Bayesian uncertainty assessment for structural health monitoring

Sam FosterSamuel Foster

WCPM & School of Engineering, University of Warwick

Quantum transport simulations for understanding the thermoelectric effect in nanocomposites
19 June 2017

Mike CroucherMike Croucher

Research Software Engineering, University of Sheffield

Bad software and how it's ruining your research
12 June 2017

Colm ConnaughtonColm Connaughton

Mathematics Institute and Center for Complexity Science, University of Warwick

Oscillatory kinetics in cluster-cluster aggregation
05 June 2017

Nathan DeYonkerNathan DeYonker

Department of Chemistry, University of Memphis

The role of transition metals in the structure and reactivity of astrochemicals
22 May 2017

Ettore BarbieriEttore Barbieri

Engineering and Materials Science, Queen Mary University of London

Cracking me softly – the mechanics of hyperelastic Kirigami structures
15 May 2017

Nicholas BristoweNicholas Bristowe

Physical Sciences, University of Kent

First principles design of new multiferroic materials
13 March 2017

Orkun SoyerOrkun Soyer

Warwick Life Sciences

Design principles of cellular systems from evolutionary and systems dynamics perspectives

Abstract(PDF Document)

6 March 2017

Livia Bartok PartayLivia Bartok-Partay

Reading Chemistry

Computational thermodynamics: how to calculate phase diagrams without the fuss

Abstract(PDF Document) Slides(PDF Document)

27 February 2017

pastewka.jpgLars Pastewka

Karlsruhe Institute of Technology

Contact and cavitation: Computer models for tribological processes

Abstract(PDF Document) Slides(PDF Document)

20 February 2017

Jasmine Desmond

Jasmine Desmond

Warwick Physics

The dynamics and flexibility of biomedically important proteins: a combined computational/experimental approach to tackle antimicrobial resistance (AMR)
13 February 2017

Ed Brambley

Ed Brambley

Warwick Maths / WMG

Computational and mathematical modelling of acoustic linears in aircraft engines
6 February 2017

James Hetherington James Hetherington

Head of Research Software Development, UCL

Computational Science As A Service: A new institutional model for research software engineering
30 January 2017

cwoods Christopher Woods

University of Bristol

What is good research software, how can it be engineered, and is it deliverable within the constraints of academic projects?
23 January 2017

sfahmy.jpgSuhaib Fahmy

Connected Systems Research Group, School of Engineering, Warwick

Exploring the Potential for FPGA Scientific Computing Research at Warwick
16 January 2017

James ElliotJames Elliot
Department of Materials Science, University of Cambridge

Interfacial barriers to thermal transport in carbon nanomaterials and polymer-nanotube composites: a molecular modelling study
5 December 2016

Christopher RobertsonChristopher Robertson
Department of Chemistry, University of Warwick

Diabatization strategies for non-adiabatic dynamics: photodissociation of acetylene and NO/Au 3 scattering
Abstract (PDF Document)
28 November 2016

Steve FitzgeraldAli Raeini
Department of Earth Science & Engineering, Imperial College, London

Generalized network modelling of two-phase flow
Abstract (PDF Document), Slides (PDF Document)
21 November 2016

David PackwooodDavid Packwood
Maxeler Technologies, London

Scientific Computing on Dataflow Engines
Abstract (PDF Document), Slides (PDF Document)
14 November 2016

Steve FitzgeraldSteve Fitzgerald
School of Mathematics, University of Leeds

Stochastic effects in mesoscale simulations
Abstract (PDF Document), Slides (PDF Document)
07 November 2016

Mikhail PoluektovMikhail Poluektov
International Institute for Nanocomposites Manufacturing, WMG, University of Warwick

Coupling atomistic and continuum modelling of magnetism
Abstract (PDF Document), Slides (PDF Document)
31 October 2016

Paola CarbonePaola Carbone
Chemical Engineering and Analytical Science, University of Manchester

Multiscale modelling of polymer aggregates
Abstract (PDF Document), Slides (PDF Document)
24 October 2016

wcpm_seminar_pictures_david_quigley.pngDavid Quigley
Director, Centre and RTP for Scientific Computing, University of Warwick

Scientific Computing at Warwick: Current facilities and developments
Abstract (PDF Document), Slides (PDF Document)
17 October 2016 Tom HudsonTom Hudson
Mathematics Institute, University of Warwick
Screw dislocation mobility: linking Monte Carlo models to Discrete Dislocation Dynamics
Abstract (PDF Document), Slides (PDF Document)

Past Seminars 2015/2016

Date Speaker Presentation
31st May 2016 wcpm_seminar_picture_benjamin_graham.jpgBen Graham
Department of Statistics, University of Warwick
Spatially Sparse Convolutional Neural networks
Abstract (PDF), Slides (PDF)
24th May 2016 wcpm_seminar_picture_duncan_lockerby.jpgwcpm_seminar_picture_david_stephenson.jpgDuncan Lockerby/David Stephenson
School of Engineering, University of Warwick
Accelerating a multiscale continuum-particle fluid dynamics model
with on-the-fly machine learning
Abstract (PDF), Slides (PDF): Part1 (DL) Part2 (DS)
17th May 2016
wcpm_seminar_picture_gareth_conduit.jpgGareth Conduit
Department of Physics, University of Cambridge
Materials discovery with artificial intelligence
Abstract (PDF), Slides (PDF)
10th May 2016
wcpm_seminar_picture_torgyn_shaikhina.jpgTorgyn Shaikhina
School of Engineering, University of Warwick
Machine Learning for predictive modelling based on small biomedical and clinical data
Abstract (PDF), Slides (PDF)
3rd May 2016
Department of Statistics, University of Warwick
Bayesian inference and model selection for stochastic
epidemics and other coupled hidden Markov models
(with special attention to epidemics of
Escherichia coli O157:H7 in cattle)
Abstract (PDF), Slides (PDF)
26th Apr 2016
wcpm_seminar_picture_ariel_lozano.jpg Ariel Lozano
Basque Centre for Applied Mathematics
Bond-selective chemical reactivity from first principles:
methane on metallic surfaces
Abstract (PDF), Slides (PDF), Video
8th Mar 2016
wcpm_seminar_picture_judith_rommel.jpg Judith Rommel
Department of Chemistry, University of Cambridge
Predictive Multi-scale Modelling - an Interdisciplinary
Perspective and the Case of Density Embedding Methods
1st Mar 2016
Department of Physics, University of Warwick

Quantum Engineering for electrons and spins
16th Feb 2016
wcpm_seminar_picture_igor_khovanov.png Igor Khovanov
School of Engineering, University of Warwick

Dynamics of Large Fluctuations: from Chaotic Attractors to Ion Channels
Abstract (PDF), Slides (PDF)

9th Feb 2016
Department of Computer Science,
University of Warwick

Image clustering based on camera fingerprints
Abstract (PDF), Slides(PPT)

2nd Feb 2016 Scott HabershonScott Habershon
Department of Chemistry,
University of Warwick
Progress and perils in predictive computational catalysis
Abstract (PDF)
26th Jan 2016
wcpm_seminar_picture_charles_gadd.jpgCharles Gadd
Warwick Centre for Predictive Modelling,
University of Warwick
Uncertainty Quantification with Gaussian Process Latent

Variable Models
Abstract (PDF)

19th Jan 2016
Warwick Centre for Predictive Modelling,
University of Warwick
Uncertainty Quantification Using Deep Gaussian Processes
and Variational Bayesian inference
8th Dec 2015
School of Mathematical Sciences, University of Nottingham
Novel stochastic thermostats for rigid body dynamics
26th Nov 2015

Technische Universität München

Predictive Coarse-Graining
Abstract (PDF), Slides (PDF)
17th Nov 2015
Department of Physics, University of Cambridge
Computational Materials Discovery meets Experiment
Abstract (PDF)
10th Nov 2015

wcpm_seminar_picture_savvas_triantafyllou.jpgSavvas Triantafyllou
Faculty of Engineering, University of Nottingham

Towards a multiscale framework for robust simulation
of inelastic dynamic processes
Abstract (PDF), Slides (PDF)
3rd Nov 2015

wcpm_seminar_picture_keith_refson.jpgKeith Refson
Department of Physics, Royal Holloway

Reliable Knowledge: How far can we trust electronic structure simulations?
Abstract (PDF)
27th Oct 2015

wcpm_seminar_pictures_manuel_aldegunde.jpgManuel Aldegunde
Warwick Centre for Predictive Modelling,
University of Warwick

Exchange-Correlation Functional with Uncertainty

Quantification Capabilities for Density Functional Theory
Abstract (PDF), Slides (PDF)

20th Oct 2015

wcpm_seminar_pictures_vahid_niasar.jpgVahid Niasar
School of Chemical Engineering and Analytical Science, University of Manchester

Pore-scale analysis of dynamics of two-phase flow

in porous media
Abstract (PDF), Slides (PDF)

13th Oct 2015

wcpm_seminar_pictures_stela_makri.jpgStela Makri
Warwick Centre for Predictive Modelling,
University of Warwick

Dimensionality Reduction Methods in Predictive Modelling
Abstract (PDF), Slides (PDF)

13th Oct 2015

wcpm_seminar_pictures_louis_ellam.jpgLouis Ellam
Warwick Centre for Predictive Modelling,
University of Warwick

Approximate Bayesian Inference for Machine Learning
Abstract (PDF), Slides (PDF)

6th Oct 2015

wcpm_seminar_picture_matteo_icardi.jpgMatteo Icardi
Mathematics Institute, University of Warwick

On the predictive capabilities of multiphase Darcy flow
Abstract (PDF), Slides (PDF)

Past Seminars 2014/2015

Date Speaker Presentation
25th Jun 2015

wcpm_seminar_pictures_nicholas_hine.pngNicholas Hine
Department of Physics, University of Warwick

Excited state calculations and theoretical spectroscopy of complex
nanomaterials using Linear-Scaling Density Functional Theory
Abstract (PDF), Slides (PDF)
18th Jun 2015

wcpm_seminar_pictures_andrew_stuart.jpgAndrew Stuart
Mathematics Institute, University of Warwick

Probabilistic Numerical Methods for Deterministic Differential Equations
Abstract (PDF), Slides (PDF)
11th Jun 2015

wcpm_seminar_pictures_gabor_csanyi.jpgGábor Csányi
Engineering Laboratory, University of Cambridge

Applying machine learning to quantum mechanics
Abstract (PDF), Slides (PDF)
4th Jun 2015

wcpm_seminar_pictures_shiwei_lan.jpgShiwei Lan
Department of Statistics, University of Warwick

Sampling constrained probability distributions using Spherical Augmentation
Abstract (PDF), Slides (PDF)
28th May 2015

wcpm_seminar_pictures_lukasz_figiel.jpgŁukasz Figiel
International Institute for Nanocomposites
Manufacturing/WMG, University of Warwick

Computational modelling for performance improvement
of polymer nanocomposites
Abstract (PDF), Slides (PDF)
15th May 2015

wcpm_seminar_pictures_peter_brommer.jpgPeter Brommer
School of Engineering, University of Warwick

Uncertainties in classical effective potentials:
sources and quantification strategies
Abstract (PDF), Slides (PDF)
7th May 2015

wcpm_seminar_pictures_mark_rodger.jpgMark Rodger
Department of Chemistry & Centre
for Scientific Computing, University of Warwick

Predictive Modelling: a view from the atomic level
Abstract (PDF), Slides (PDF, PPTX)
30th Apr 2015

wcpm_seminar_pictures_david_quigley.pngDavid Quigley
Department of Physics, University of Warwick

Modelling crystal nucleation and growth
Abstract (PDF), Slides (PDF, PPTX)
23rd Apr 2015

wcpm_seminar_pictures_claudia_schillings.jpgClaudia Schillings
Mathematics Institute, University of Warwick

Scaling Limits in Computational Bayesian Inversion
Abstract (PDF), Slides (PDF)
12th Mar 2015

wcpm_seminar_pictures_julie_staunton.jpgJulie Staunton
Department of Physics, University of Warwick

Density functional theory and slowly varying fluctuations at finite
temperature to describe alloy and magnetic phase diagrams
Abstract (PDF), Slides (PDF)
5th Mar 2015

wcpm_seminar_pictures_james_kermode.jpgJames Kermode
School of Engineering, University of Warwick

Molecular Dynamics with on-the-fly Machine Learning of Quantum
Mechanical Forces
Abstract (PDF), Slides (PDF), WCPM Science Highlight

26th Feb 2015

wcpm_seminar_pictures_mark_girolami.jpgMark Girolami
Department of Statistics, University of Warwick

Differential Geometric MCMC Methods
Abstract (PDF), Slides (PDF)

19th Feb 2015

wcpm_seminar_pictures_akeel_shah.jpgAkeel Shah
School of Engineering, University of Warwick

Efficient emulation of high-dimensional outputs using manifold
learning: Theory and applications
Abstract (PDF), Slides (PDF)

12th Feb 2015

wcpm_seminar_pictures_neophytos_neophytou.jpgNeophytos Neophytou
School of Engineering, University of Warwick

Electronic, thermal, and thermoelectric transport in nanostructures
Abstract (PDF), Slides (PDF)

5th Feb 2015

wcpm_seminar_pictures_aretha_teckentrup.jpgAretha Teckentrup
Mathematics Institute, University of Warwick

Quasi- and Multilevel Monte Carlo Methods for Bayesian Inverse
Problems in Subsurface Flow
Abstract (PDF), Slides (PDF)

29th Jan 2015

wcpm_seminar_pictures_charo_del_genio.jpgCharo del Genio
Mathematics Institute, University of Warwick

Constructing and sampling graphs with specified joint-degree matrix
Abstract (PDF), Slides, 1st half (PDF)

22nd Jan 2015

wcpm_seminar_pictures_alfonso_jaramillo.jpgAlfonso Jaramillo
School of Life Sciences, University of Warwick

Predictive Modelling of Riboregulatory Circuits to Re-engineer Living Cells
Abstract (PDF), Slides (PDF)

15th Jan 2015

Tim Sullivan
Mathematics Institute, University of Warwick

Consistency, Robustness, and Brittleness of Bayesian Inference
Abstract (PDF), Slides (PDF)

8th Jan 2015 Jesper KristensenJesper Kristensen
Applied and Engineering Physics, Cornell University, Ithaca NY

Uncertainty Quantfication with Surrogate Models in Alloy Modelling
Abstract (PDF), Slides (PDF)

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