382 citations · 1.9k across the 49 of their papers we have counts for
57 papers
Surface Hopping Dynamics on Adiabatic States Propagated with Real-Time TDDFT
Ruiyi Zhou, Jeremy O. Richardson
Real-time time-dependent density functional theory (RT-TDDFT) is widely used to simulate ultrafast electron dynamics, but it is usually coupled to the nuclei through the mean-field…
Uniform instanton theory for bridge-mediated nonadiabatic tunneling
Imaad M. Ansari, George Trenins, Jeremy O. Richardson
Instanton theory provides a semiclassical approximation to nonadiabatic rate constants within a path-integral framework and captures nuclear quantum effects such as tunneling and z…
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…
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…
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…
Nonadiabatic ImF instanton rate theory
Rhiannon A. Zarotiadis, Jeremy O. Richardson
Semiclassical instanton theory captures nuclear quantum effects such as tunnelling in chemical reactions. It was originally derived from two different starting points, the flux cor…
Simulating electronic coherences induced by conical intersections using MASH: Application to attosecond X-ray spectroscopy
Daniele Furlanetto, Jeremy O. Richardson
In this work, we employ trajectory-based simulations to predict the electronic coherences created by nonadiabatic dynamics near conical intersections. The mapping approach to surfa…
Nonadiabatic ring-polymer instanton rate theory: a generalised dividing-surface approach
Rhiannon A. Zarotiadis, Joseph E. Lawrence, Jeremy O. Richardson
Constructing an accurate approximation to nonadiabatic rate theory which is valid for arbitrary values of the electronic coupling has been a long-standing challenge in theoretical…
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…
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 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…
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…
Recovering Marcus Theory Rates and Beyond without the Need for Decoherence Corrections: The Mapping Approach to Surface Hopping
Joseph E. Lawrence, Jonathan R. Mannouch, Jeremy O. Richardson
It is well known that fewest-switches surface hopping (FSSH) fails to correctly capture the quadratic scaling of rate constants with diabatic coupling in the weak-coupling limit, a…
Detailed balance in mixed quantum-classical mapping approaches
Graziano Amati, Jonathan R. Mannouch, Jeremy O. Richardson
The violation of detailed balance poses a serious problem for the majority of current quasiclassical methods for simulating nonadiabatic dynamics. In order to analyze the severity…
Which Algorithm Best Propagates the Meyer-Miller-Stock-Thoss Mapping Hamiltonian for Non-Adiabatic Dynamics?
Lauren E. Cook, Johan E. Runeson, Jeremy O. Richardson +1
A common strategy to simulate mixed quantum-classical dynamics is by propagating classical trajectories with mapping variables, often using the Meyer-Miller-Stock-Thoss (MMST) Hami…
Exact tunneling splittings from symmetrized path integrals
George Trenins, Lars Meuser, Hannah Bertschi +3
We develop a new simulation technique based on path-integral molecular dynamics for calculating ground-state tunneling splitting patterns from ratios of symmetrized partition funct…
How Quantum is the Resonance Behavior in Vibrational Polariton Chemistry?
Marit R. Fiechter, Johan E. Runeson, Joseph E. Lawrence +1
Recent experiments in polariton chemistry have demonstrated that reaction rates can be modified by vibrational strong coupling to an optical cavity mode. Importantly, this modifica…
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…
Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittings
Joseph E. Lawrence, Jindrich Dusek, Jeremy O. Richardson
We introduce an approach for calculating perturbative corrections to the ring-polymer instanton approximation to tunneling splittings (RPI+PC), by computing higher-order terms in t…
A mapping approach to surface hopping
Jonathan R. Mannouch, Jeremy O. Richardson
We present a nonadiabatic classical-trajectory approach that offers the best of both worlds between fewest-switches surface hopping (FSSH) and quasiclassical mapping dynamics. This…