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Overview

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

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.

More information about the schedule of talks and speaker biographies will be available soon. Speaker abstracts will be available closer to the meeting date. 

Poster session/talk submission

The event will feature a poster session on 8 June 2022. The organisers would like to invite submissions for short talks and posters. The talks should cover research in the area of the meeting and are expected to be 25 minutes. If you are interested in submitting a talk or poster abstract for consideration please send a title and a 200-word abstract, in the third person with no references nor pictures, to scientific.meetings@royalsociety.org with subject line ‘Software solutions to the challenges of materials modelling’ by 19 May 2022. Please note you should register to attend the event before submitting a talk or poster abstract.

Attending this event

This meeting is intended for researchers in relevant fields.

  • Free to attend (attendees can only join in-person)
  • Limited places, advance registration essential (more information about registration will be available soon)

Enquiries: contact the Scientific Programmes team.

Organisers

Schedule


Chair

08:55-09:00
Welcome
09:00-09:25
Title to be confirmed
09:25-09:50
protocols for fitting first principles force fields using machine learning

Speakers

09:50-10:15
Predicting material properties with the help of machine learning

Speakers

10:15-10:45
Coffee
10:45-11:10
Open slot
11:10-11:35
Open Slot
11:35-12:30
Discussion

Chair

13:30-13:55
Recent developments and applications of the quantum Monte Carlo method

Speakers

13:55-14:20
Title to be confirmed
14:20-14:45
Precise, Accessible All-Electron Theory for Real, Complex Materials: Organic, Inorganic, Organic-Inorganic Hybrids

Speakers

14:45-15:15
Tea
15:15-15:40
Open slot
15:40-16:05
Open slot
16:05-17:00
Discussion
17:00-18:30
Poster session

Chair

09:00-09:25
Title to be confirmed

Speakers

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

Speakers

09:50-10:15
Next-Generation Kinetic Monte Carlo Approaches for Understanding Catalytic Kinetics at Unprecedented Spatial and Temporal Scales

Speakers

10:15-10:45
Coffee
10:45-11:10
Open slot
11:10-11:35
Open slot
11:35-12:30
Discussion
13:30-13:55
Title to be confirmed
13:55-14:20
Title to be confirmed
14:20-14:45
Title to be confirmed
14:45-15:15
Tea
15:15-16:30
Panel discussion/Overview (future directions)

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