12 citations · 37 across the 6 of their papers we have counts for
4 papers · 1 filter
A partially linearized mapping approach to surface hopping (MASH-PLDM) for nonadiabatic dynamics and nonlinear spectroscopy
Jan Obermeier, Kasra Asnaashari, Jeremy O. Richardson
We derive a partially linearized version of the mapping approach to surface hopping (MASH) that provides a new method for simulating nonadiabatic dynamics in molecular systems. As…
Time-reversible implementation of MASH for efficient nonadiabatic molecular dynamics
J. Amira Geuther, Kasra Asnaashari, Jeremy O. Richardson
In this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and…
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…
Gradient domain machine learning with composite kernels: improving the accuracy of PES and force fields for large molecules
K. Asnaashari, R. V. Krems
The generalization accuracy of machine learning models of potential energy surfaces (PES) and force fields (FF) for large polyatomic molecules can be generally improved either by i…