10 papers
Resonant and collective modification of London dispersion interactions under vibrational strong coupling
Marit R. Fiechter, Jeremy O. Richardson
Experiments have shown that, by tuning a microcavity to resonance with a vibrational mode of the molecules contained within it, one can modify chemical properties, such as reaction…
High-Accuracy Molecular Simulations with Machine-Learning Potentials and Semiclassical Approximations to Quantum Dynamics
Valerii Andreichev, Jindra Dušek, Markus Meuwly +1
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning appro…
Ring-polymer instanton theory for tunneling between asymmetric wells
Marit R. Fiechter, Gabriel Laude, Jeremy O. Richardson
Instanton theory has arisen as a practical tool for calculating tunneling splittings in molecular systems. Unfortunately, the original formulation of instanton theory fundamentally…
Instanton Theory for Nonadiabatic Tunneling through Near-Barrier Crossings
Ziyan Ye, Eric R. Heller, Dong H. Zhang +2
Many reactions in chemistry and biology involve multiple electronic states, rendering them nonadiabatic in nature. These reactions can be formally described using Fermi's golden ru…
Artificial Thermalization in Ring-Polymer Molecular Dynamics: The Breakdown of RPMD for Gas-Phase Reactions with Pre-Reactive Complexes and How to Fix It
Joseph E. Lawrence, Jeremy O. Richardson
Ring-polymer molecular dynamics (RPMD) has become a popular method for describing chemical reactions due to its ability to simultaneously capture tunneling, zero-point energy, anha…
Perturbatively corrected ring-polymer instanton rate theory rigorously captures anharmonicity and deep tunneling
Jindra Dušek, Joseph E. Lawrence, Jeremy O. Richardson
In this paper, we derive a perturbatively-corrected instanton rate theory in the ring-polymer framework (RPI+PC), which significantly enhances the accuracy of instanton theory by u…