Skip to main content

Next generation quantum-mechanical molecular dynamics simulations with tens-of-thousands of atoms

Online or in-person seminar, 28 May, 11am

Published May 27, 2024

This work focuses on a new form of quantum-mechanical molecular dynamics simulations based on graph-theory and extended Lagrangian shadow Born-Oppenheimer molecular dynamics formulations.

The new framework allows for scalable and highly efficient simulations, even for unstable reactive chemical systems involving tens of thousands of atoms. These simulations can be performed at only a fraction of the computational cost compared to regular methods, making them more accessible and practical for studying large-scale complex systems.  

Date and time

Tuesday 28 May, 11:00


Ångström 80101, Uppsala University



Anders M. N. Niklasson, Theoretical Division, Los Alamos National Laboratory, New Mexico, USA