Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method
- Author(s)
- Vladimír Zobač, Mikael Kuisma, Ask Hjorth Larsen, Tuomas Rossi, Toma Susi
- Abstract
Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally highly demanding time-dependent dynamics. We have implemented the Ehrenfest molecular dynamics (ED) method with the approximate approach of Tomfohr and Sankey within the projector augmented-wave code GPAW. We apply this method to small molecules as well as larger periodic systems and elucidate its limits, advantages, and disadvantages in comparison with the existing implementation of Ehrenfest dynamics with a real-space grid representation. For modest atomic velocities, LCAO-ED shows satisfactory accuracy at a much reduced computational cost. This method will be particularly useful for modeling ion irradiation processes that require large amounts of vacuum in the simulation cell.
- Organisation(s)
- Physics of Nanostructured Materials
- External organisation(s)
- Technical University of Denmark (DTU), Aalto University, CSC - IT Center for Science Ltd
- Journal
- Journal of Chemical Physics
- Volume
- 162
- No. of pages
- 8
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.48550/arXiv.2412.00168
- Publication date
- 03-2025
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103006 Chemical physics, 103018 Materials physics
- ASJC Scopus subject areas
- General Physics and Astronomy, Physical and Theoretical Chemistry
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/3ff02874-14b2-4ea6-bd40-5cd86a734dbf