4 papers
Accurate Tunneling Splittings for Ever-Larger Molecules from Transfer-Learned, CCSD(T) Quality Energy Functions
Silvan Käser, Jeremy O. Richardson, Markus Meuwly
This work combines state-of-the-art machine learning techniques with highest-level electronic structure calculations and full-dimensional quantum tunneling calculations to obtain a…
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…
Understanding the Cavity Born-Oppenheimer Approximation
Marit R. Fiechter, Jeremy O. Richardson
Experiments have demonstrated that vibrational strong coupling between molecular vibrations and light modes can significantly change molecular properties, such as ground-state reac…
Robust Gaussian Process Regression method for efficient reaction pathway optimization: application to surface processes
Wei Fang, Yu-Cheng Zhu, Yi-Han Cheng +2
Simulation of surface processes is a key part of computational chemistry that offers atomic-scale insights into mechanisms of heterogeneous catalysis, diffusion dynamics, as well a…