Skip to content
What's on

Software solutions to the challenges of materials modelling - POSTPONED

Scientific meeting

Location

Kavli Royal Society Centre, Chicheley Hall, Newport Pagnell, Buckinghamshire, MK16 9JJ

Overview

This meeting is postponed. More details to follow.

Satellite meeting organised by Professor Scott Woodley, Professor Richard Catlow FRS, Professor Nora De Leeuw and Professor Angelos Michaelides.

The Royal Society at Chicheley Hall

In the Discussion meeting the aim is to discuss the challenges and achievements in materials modelling that will and have been enabled by High End Computer (HEC) resources. The Satellite meeting will move on to the software solutions recently developed and still required in order to effectively exploit HEC to address the scientific challenges identified during the Discussion meeting.

The schedule of talks and speaker biographies is available below. Speaker abstracts will be available closer to the meeting date. Recorded audio of the presentations will be available on this page after the meeting has taken place. 

Attending the event

This meeting is postponed. More details to follow.

Enquiries: contact the Scientific Programmes team

Schedule of talks

16 September

08:55-12:30

Atomistic simulations and AI (neural networks)

5 talks Show detail Hide detail

08:55-09:00 Welcome

09:00-09:25 Role of reactive force fields in material design and discovery

Professor Susan Sinnott, Penn State College, USA

Show speakers

09:25-09:50 TBC

09:50-10:15 Thermodynamics with the help of machine learning

Dr Bingqing Cheng, University of Cambridge, UK

Abstract

A central goal of computational physics and chemistry is to predict material properties using first principles methods based on the fundamental laws of quantum mechanics. However, the high computational costs of these methods typically prevent rigorous predictions of macroscopic quantities at finite temperatures, such as heat capacity, density, and chemical potential. In this talk, Dr Cheng will discuss how to enable such predictions by combining advanced free energy methods with data-driven machine learning interatomic potentials. As an example, for the omnipresent and technologically essential system of water, a first-principles thermodynamic description not only leads to excellent agreement with experiments, but also reveals the crucial role of nuclear quantum fluctuations in modulating the thermodynamic stabilities of different phases of water. As another example, the group simulated the high pressure hydrogen system with converged system size and simulation length, and found, contrary to established beliefs, supercritical behaviour of liquid hydrogen above the melting line.

Show speakers

10:15-10:45 Coffee

10:45-11:10 Open (ML)

11:10-11:35 Open (IP)

11:35-12:30 Discussion

12:30-13:30 Lunch

13:30-17:00

More efficient and beyond DFT approaches

5 talks Show detail Hide detail

Chairs

Professor Leeor Kronik, Weizmann Institute of Science, Israel

13:30-13:55 Quantum Monte Carlo for materials science

Professor Dario Alfè, University College London, UK

Show speakers

13:55-14:20 TBC

14:20-14:45 Recent developments in petascale and towards exa-scale DFT

Professor Volker Blum, Duke University, UK

Show speakers

14:45-15:15 Tea

15:15-15:40 Open (DFT+)

15:40-16:05 Open (DFT+) 2

16:05-17:00 Discussion

17 September

09:00-12:30

Multi-scale modelling (eg QM/MM, CG/MM, KMC)

4 talks Show detail Hide detail

Chairs

Professor Julian Gale, Curtin University, Australia

09:25-09:50 QM/MM simulations of materials chemistry with ChemShell

Dr Thomas Keal, STFC Daresbury Laboratory, UK

Show speakers

09:50-10:15 Larger, longer, faster: pushing the frontiers of kinetic simulations in heterogeneous catalysis

Dr Michail Stamatakis, University College London, UK

Show speakers

10:15-10:45 Coffee

10:45-11:10 Open (QM/MM)

11:10-12:35 Open (CG/MM)

11:35-12:30 Discussion

12:30-13:30 Lunch

13:30-16:30

Databases, big data and hardware

3 talks Show detail Hide detail

Chairs

Professor Volker Blum, Duke University, UK

13:30-13:55 Big data and the NOMAD Project

Professor Matthias Scheffler, Fritz Haber Institute, Max Planck Society, Germany

Show speakers

13:55-14:20 TBC

14:20-14:45 The future of the UK's digital research infrastructure

Dr James Hetherington, The Alan Turing Institute, UK

Show speakers

14:45-15:15 Tea

15:15-16:30 Panel Discussion

Professor Gianfranco Pacchioni, University of Milano-Bicocca, Italy

Show speakers

Related events

Software solutions to the challenges of materials modelling - POSTPONED

Satellite meeting organised by Professor Scott Woodley, Professor Richard Catlow FRS, Professor Nora De Leeuw and Professor Angelos Michaelides.

Kavli Royal Society Centre, Chicheley Hall Newport Pagnell Buckinghamshire MK16 9JJ
Was this page useful?
Thank you for your feedback
Thank you for your feedback. Please help us improve this page by taking our short survey.