Advantages and Limitations of Landau-Zener Surface Hopping Dynamics

Tokić, Nina; Piteša, Tomislav; Prlj, Antonio; Sapunar, Marin; Došlić, Nađa (2024) Advantages and Limitations of Landau-Zener Surface Hopping Dynamics. Croatica Chemica Acta, 97 (4). ISSN 0011-1643

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Official URL: http://doi.org/10.5562/cca4133

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.

Item Type:

Article

Uncontrolled Keywords:

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

Subjects:

NATURAL SCIENCES > Physics

Divisions:

Division of Physical Chemistry

Projects:

Project title	Project leader	Project code	Project type
Efekt kvantnog tuneliranja: dinamika molekula s kvantnim jezgrama-QuanTunMol	Marko Tomislav Cvitaš	IP-2020-02-9932	HRZZ
Fotoinducirani procesi u molekulama: Susret teorije i eksperimenta	Nađa Došlić	IP-2022-10-4658	HRZZ
Hibridno modeliranje pobuđenih stanja u novim molekularnim materijalima: od optičkih svojstava do dinamike ekscitona-HYMO4EXNOMOMA	Luca Grisanti	IP-2020-02-7262	HRZZ