87 citations · 105 across the 3 of their papers we have counts for
3 papers
Dynamically training machine-learning-based force fields for strongly anharmonic materials
Martin Callsen, Tai-Ting Lee, Mei-Yin Chou
Machine learning (ML) force fields have emerged as a powerful tool for computing materials properties at finite temperatures, particularly in regimes where traditional phonon-based…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Hybridisation at the organic-metal interface: a surface-scientific analogue of Hückel's rule?
Hasmik Harutyunyan, Martin Callsen, Tobias Allmers +4
We demonstrate that cyclooctatetraene (COT) can be stabilised in different conformations when adsorbed on different noble-metal surfaces due to varying molecule-substrate interacti…