Aug 28, 2017

NOMAD at Symposium of Theoretical Chemistry

Prof. Alessandro De Vita of King's College London gave a Keynote lecture at the Symposium of Theoretical Chemistry in Basel, Switzerland on 22 Aug 2017.

Prof. De Vita's talk 'Accurate Molecular Dynamics of Complex Systems using Big Data and On-The-Fly Learning' presented the prospects of enhancing QM-based (“first principles”) molecular dynamics (MD) techniques using large databases of atomic configurations and forces. He argued that it is generally necessary to keep generating new information “on the fly” during the simulations, so that databases will keep growing accordingly.