5 papers
Perspective on a challenge: predicting the photochemistry of cyclobutanone
JiÅà JanoÅ¡, 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…
Best practices for nonadiabatic molecular dynamics simulations
Antonio Prlj, Jack T. Taylor, JiÅà JanoÅ¡ +5
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to…
A coupled-trajectory approach for decoherence, frustrated hops and internal consistency in surface hopping
Lea M. Ibele, Eduarda Sangiogo Gil, Peter Schürger +2
We address the issues of decoherence, frustrated hops and internal consistency in surface hopping. We demonstrate that moving away from an independent-trajectory picture is the str…
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…
Quantum Dynamics Predicts Coherent Oscillatory Behavior in the Early-times of a Photoisomerization Reaction
Mohammad Aarabi, Emanuele Marsili, Massimo Olivucci +4
In this work, we study the quantum dynamics of a photoisomerization reaction employing a two-electronic-state three-vibrational-mode model of the 2-cis-penta-2,4-dieniminium cation…