94 citations · 257 across the 9 of their papers we have counts for
13 papers
Ensuring Complete Consistency between Hops and Wavefunction Propagation in Fewest-Switches Surface Hopping
Jonathan R. Mannouch
Fewest-switches surface hopping (FSSH) is a popular and versatile approach for performing dynamical simulations beyond the Born-Oppenheimer approximation, in which nonadiabatic eff…
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…
Recovering Marcus Theory Rates and Beyond without the Need for Decoherence Corrections: The Mapping Approach to Surface Hopping
Joseph E. Lawrence, Jonathan R. Mannouch, Jeremy O. Richardson
It is well known that fewest-switches surface hopping (FSSH) fails to correctly capture the quadratic scaling of rate constants with diabatic coupling in the weak-coupling limit, a…
Detailed balance in mixed quantum-classical mapping approaches
Graziano Amati, Jonathan R. Mannouch, Jeremy O. Richardson
The violation of detailed balance poses a serious problem for the majority of current quasiclassical methods for simulating nonadiabatic dynamics. In order to analyze the severity…
A mapping approach to surface hopping
Jonathan R. Mannouch, Jeremy O. Richardson
We present a nonadiabatic classical-trajectory approach that offers the best of both worlds between fewest-switches surface hopping (FSSH) and quasiclassical mapping dynamics. This…
A partially linearized spin-mapping approach for simulating nonlinear optical spectra
J. R. Mannouch, J. O. Richardson
We present a partially linearized method based on spin mapping for computing both linear and nonlinear optical spectra. As observables are obtained from ensembles of classical traj…
A partially linearized spin-mapping approach for nonadiabatic dynamics. II. Analysis and comparison with related approaches
J. R. Mannouch, J. O. Richardson
In the previous paper [J. R. Mannouch and J. O. Richardson, J.~Chem.~Phys.~xxx, xxxxx (xxxx)] we derived a new partially linearized mapping-based classical-trajectory technique, ca…
A partially linearized spin-mapping approach for nonadiabatic dynamics. I. Derivation of the theory
J. R. Mannouch, J. O. Richardson
We present a new partially linearized mapping-based approach for approximating real-time quantum correlation functions in condensed-phase nonadiabatic systems, called spin-PLDM. Wi…