39 citations · 40 across the 5 of their papers we have counts for
9 papers · 1 filter
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
Towards a correct description of initial electronic coherence in nonadiabatic dynamics simulations
Jonathan R. Mannouch, Aaron Kelly
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretic…
A MASH simulation of the photoexcited dynamics of cyclobutanone
Joseph E. Lawrence, Imaad M. Ansari, Jonathan R. Mannouch +4
In response to a community prediction challenge, we simulate the nonadiabatic dynamics of cyclobutanone using the mapping approach to surface hopping (MASH). We consider the first…
A Size-Consistent Multi-State Mapping Approach to Surface Hopping
Joseph E. Lawrence, Jonathan R. Mannouch, Jeremy O. Richardson
We develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new app…
Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations using the Mapping Approach to Surface Hopping
Jonathan R. Mannouch, Aaron Kelly
Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such si…