Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations Using the Mapping Approach to Surface Hopping

Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first-principles electronic structure techniques, such simulations can be carried out in a practical manner using semiclassical trajectory-based methods or wave packet approache...

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Veröffentlicht in:	The journal of physical chemistry letters 2024-05, Vol.15 (22), p.5814-5823
Hauptverfasser:	Mannouch, Jonathan R., Kelly, Aaron
Format:	Artikel
Sprache:	eng
Schlagworte:	Letter Physical Insights into Materials and Molecular Properties
Online-Zugang:	Volltext
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