Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations Using the Mapping Approach to Surface Hopping DOI Creative Commons
Jonathan R. Mannouch, Aaron Kelly

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(22), P. 5814 - 5823

Published: May 23, 2024

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 or wave packet approaches. While all approaches applicable to necessarily approximate, it is commonly thought that offer inherent advantages over their counterparts terms accuracy and this trait simply comes at higher computational cost. Here we demonstrate mapping approach surface hopping (MASH), recently introduced nonadiabatic method, efficiently applied tandem with

Language: Английский

Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations Using the Mapping Approach to Surface Hopping DOI Creative Commons
Jonathan R. Mannouch, Aaron Kelly

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(22), P. 5814 - 5823

Published: May 23, 2024

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 or wave packet approaches. While all approaches applicable to necessarily approximate, it is commonly thought that offer inherent advantages over their counterparts terms accuracy and this trait simply comes at higher computational cost. Here we demonstrate mapping approach surface hopping (MASH), recently introduced nonadiabatic method, efficiently applied tandem with

Language: Английский

Citations

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