Equation-of-Motion Methods for the Calculation of Femtosecond Time-Resolved 4-Wave-Mixing and N-Wave-Mixing Signals

MF Gelin, L Chen, W Domcke - Chemical Reviews, 2022 - ACS Publications
Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …

Coherence in Chemistry: Foundations and Frontiers

JD Schultz, JL Yuly, EA Arsenault, K Parker… - Chemical …, 2024 - ACS Publications
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …

A mapping approach to surface hopping

JR Mannouch, JO Richardson - The Journal of Chemical Physics, 2023 - pubs.aip.org
We present a nonadiabatic classical-trajectory approach that offers the best of both worlds
between fewest-switches surface hopping (FSSH) and quasiclassical mapping dynamics …

Unified formulation of phase space mapping approaches for nonadiabatic quantum dynamics

J Liu, X He, B Wu - Accounts of chemical research, 2021 - ACS Publications
Conspectus Nonadiabatic dynamical processes are one of the most important quantum
mechanical phenomena in chemical, materials, biological, and environmental molecular …

[HTML][HTML] Generalized spin mapping for quantum-classical dynamics

JE Runeson, JO Richardson - The Journal of chemical physics, 2020 - pubs.aip.org
We recently derived a spin-mapping approach for treating the nonadiabatic dynamics of a
two-level system in a classical environment [JE Runeson and JO Richardson, J. Chem …

Nonadiabatic Field on Quantum Phase Space: A Century after Ehrenfest

B Wu, X He, J Liu - The Journal of Physical Chemistry Letters, 2024 - ACS Publications
Nonadiabatic transition dynamics lies at the core of many electron/hole transfer,
photoactivated, and vacuum field-coupled processes. About a century after Ehrenfest …

New phase space formulations and quantum dynamics approaches

X He, B Wu, Y Shang, B Li, X Cheng… - Wiley Interdisciplinary …, 2022 - Wiley Online Library
We report recent progress on the phase space formulation of quantum mechanics with
coordinate‐momentum variables, focusing more on new theory of (weighted) constraint …

Benchmarking quasiclassical mapping Hamiltonian methods for simulating electronically nonadiabatic molecular dynamics

X Gao, MAC Saller, Y Liu, A Kelly… - Journal of Chemical …, 2020 - ACS Publications
Quasi-classical mapping Hamiltonian methods have recently emerged as a promising
approach for simulating electronically nonadiabatic molecular dynamics. The classical-like …

Unsupervised Machine Learning in the Analysis of Nonadiabatic Molecular Dynamics Simulation

Y Zhu, J Peng, C Xu, Z Lan - The Journal of Physical Chemistry …, 2024 - ACS Publications
The all-atomic full-dimensional-level simulations of nonadiabatic molecular dynamics
(NAMD) in large realistic systems has received high research interest in recent years …

All-atom nonadiabatic semiclassical mapping dynamics for photoinduced charge transfer of organic photovoltaic molecules in explicit solvents

Z Hu, X Sun - Journal of Chemical Theory and Computation, 2022 - ACS Publications
Direct all-atom simulation of nonadiabatic dynamics in disordered condensed phases like
liquid solutions and amorphous solids has been challenging. The first all-atom simulation of …