Original scientific paper

https://doi.org/10.5562/cca4133

Advantages and Limitations of Landau-Zener Surface Hopping Dynamics

Nina Tokić orcid.org/0009-0002-6424-2976 ; Department of Physics, Faculty of Science, University of Zagreb, Croatia
Tomislav Piteša ; Department of Physical Chemistry, Ruđer Bošković Institute, Zagreb, Croatia
Antonio Prlj ; Department of Physical Chemistry, Ruđer Bošković Institute, Zagreb, Croatia
Marin Sapunar orcid.org/0000-0002-5717-1930 ; Department of Physical Chemistry, Ruđer Bošković Institute, Zagreb, Croatia *
Nađa Došlić orcid.org/0000-0001-6535-9020 ; Department of Physical Chemistry, Ruđer Bošković Institute, Zagreb, Croatia *

* Corresponding author.

Abstract

Theoretical investigation of a wide range of photochemical and photophysical phenomena triggered by light absorption requires the use of nonadiabatic molecular dynamics methods. Among these techniques, surface hopping dynamics has emerged as the most widely used approach for modeling photochemical processes in experimentally relevant molecular systems. The Landau-Zener surface hopping method, a simpler alternative to the well-established Tully’s fewest switches surface hopping algorithm, presents a compelling option because it does not require the evaluation of nonadiabatic coupling vectors or time derivative couplings. In this study, we present an adaptive time step version of the LZSH algorithm, that enhances its stability while maintaining computational efficiency. We assessed its performance by applying it to several benchmark systems, including the one-dimensional Tully models and the fully-dimensional DMABN molecule.

Keywords

Nonadiabatic dynamics; Tully models; Landau Zener surface hopping; adaptive time step algorithm

Hrčak ID:

327147

URI

https://hrcak.srce.hr/327147

Publication date:

21.11.2024.

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