5 papers
Exact tunneling splittings from path-integral hybrid Monte Carlo with enveloping bridging potentials
Yu-Chen Wang, Jeremy O. Richardson
A path-integral hybrid Monte Carlo approach with enveloping bridging potentials (PIHMC-EBP) is proposed for calculating numerically exact tunneling splittings in molecular systems.…
Exact tunneling splittings of rotationally excited states from symmetrized path-integral molecular dynamics
Lea Zupan, Yu-Chen Wang, Jeremy O. Richardson
We extend our previous symmetrized path-integral molecular dynamics approach to calculate tunneling splittings of molecules in rotationally excited states. In this new formalism, t…
Nonadiabatic rare events from transition-path sampling of MASH trajectories
Danial Ghamari, Jeremy O. Richardson
Rare nonadiabatic reactions are a key component of many important molecular processes but are challenging to capture with direct dynamical simulations. In this paper, we combine ou…
Semiclassical Spin Exchange via Temperature-Dependent Transition States
Debaarjun Mukherjee, Jeremy O. Richardson
Spin-exchange collisions have been widely studied in recent years, and various quantum-mechanical scattering approaches have been developed to calculate the rates. However, these m…
1.5-Femtosecond Delay in Charge Transfer
Danylo T. Matselyukh, Florian Rott, Thomas Schnappinger +5
The transfer of population between two intersecting quantum states is the most fundamental dynamical event that governs a broad variety of processes in physics, chemistry, biology…