NOMATEN On-line Seminar: Learning Atomic Interactions from Microscopic Observables [FEB 23 at 1PM]

Date
Date 2
Place
Online: https://gotomeet.me/ncbjmeetings/nomaten-seminar
Time: Tuesday, FEB 23 2021, 01.00PM-03.00PM
 
Speaker: Albert Bartok-Partay PhD, Assistant Professor, University of Warwick
 
Join online: https://gotomeet.me/ncbjmeetings/nomaten-seminar
 
Title: Learning Atomic Interactions from Microscopic Observables
 
Abstract:
Designing new materials needs a detailed understanding of the structure and processes of matter on the atomistic scale, because all macroscopic properties ultimately depend on microscopic interactions. For such studies, quantum mechanical modelling combined with atomistic simulations has been proven to be predictive in addition to being able to explain experimental phenomena. However, larger length and timescales are not easily accessible due to the non-linear growth in computational resources required to numerically solve the quantum mechanical equations.
We would like to enable fast simulations without a compromise in accuracy by using machine learning techniques to fit the quantum mechanical model. To realise this aim, we have developed the Gaussian Approximation Potentials framework, which uses microscopic data from quantum mechanical calculations on small systems to create fast, accurate and scalable models.
Apart from data, the other main ingredient needed to fit Gaussian Processes are kernels. In my talk I will discuss kernels that are designed to compare atomic structures and show examples from molecular and condensed matter systems. These kernels are used to define a set of interatomic potentials or models, and a Bayesian approach determines which is the most likely, based on the data as evidence.
 
Bio Note: 
Albert is an Assistant Professor at the University of Warwick. He earned his PhD degree in physics from the University of Cambridge in 2010, his research having been on developing interatomic potentials based on ab inito data using machine learning. He was a Junior Research Fellow at Magdalene College, Cambridge and later a Leverhulme Early Career Fellow.
Before taking up his current position, he was a Research Scientist at the Science and Technology Facilities Council. His research focuses on developing theoretical and computational tools to understand atomistic processes.
Galeria
Electron Microscope in use

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This project has received funding from the European Union Horizon 2020 research and innovation
programme under grant agreement No 857470 and from European Regional Development Fund
via Foundation for Polish Science International Research Agenda PLUS programme grant
No MAB PLUS/2018/8.
Poland
The project is co-financed from the state budget within the framework of the undertaking of the Minister of Science and Higher Education "Support for the activities of Centers of Excellence established under Horizon 2020".

Grant: 5 143 237,70 EUR
Total value: 29 971 365,00 EUR
Date of signing the funding agreement: December 2023

The purpose of the undertaking is to support entities of the higher education and science system that have received funding from the European Union budget in the competition H2020-WIDESPREAD-2018-2020/WIDESPREAD-01-2018-2019: Teaming Phase 2. in the preparation, implementation and updating of activities, maintenance of material resources necessary for carrying out activities, acquisition and modernization of scientific and research apparatus, maintenance and development of personnel potential necessary for the implementation of activities, and dissemination of the results of scientific activities.