Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method

Autor(en)

Vladimír Zobač, Mikael Kuisma, Ask Hjorth Larsen, Tuomas Rossi, Toma Susi

Abstrakt

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(en)

Physik Nanostrukturierter Materialien

Externe Organisation(en)

Technical University of Denmark (DTU), Aalto University, CSC - IT Center for Science Ltd

Journal

Journal of Chemical Physics

Band

162

Anzahl der Seiten

8

ISSN

0021-9606

DOI

https://doi.org/10.48550/arXiv.2412.00168

Publikationsdatum

03-2025

Peer-reviewed

Ja

ÖFOS 2012

103006 Chemische Physik, 103018 Materialphysik

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/3ff02874-14b2-4ea6-bd40-5cd86a734dbf