2 papers
physics.chem-ph2025
Multidimensional tunnelling of molecules aligned by strong electric fields
J. Amira Geuther, Marit R. Fiechter, Jeremy O. Richardson
Strong electric fields can be used to align molecules. However, a non-polar molecule such as H has no preference for its orientation. There are thus two equivalent configuratio…
physics.chem-ph2024
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…