Conspectus Nonadiabatic dynamical processes are one of the most important quantum
mechanical phenomena in chemical, materials, biological, and environmental molecular …

We present a nonadiabatic classical-trajectory approach that offers the best of both worlds
between fewest-switches surface hop** (FSSH) and quasiclassical map** dynamics …

We present a partially linearized method based on spin-map** for computing both linear
and nonlinear optical spectra. As observables are obtained from ensembles of classical …

Based on the recently developed unified theoretical framework [J. Liu, J. Chem. Phys. 145
(20), 204105 (2016)], we propose a new perspective for studying nonadiabatic dynamics …

We propose a new unified theoretical framework to construct equivalent representations of
the multi-state Hamiltonian operator and present several approaches for the map** onto …

We show that a novel, general phase space map** Hamiltonian for nonadiabatic systems,
which is reminiscent of the renowned Meyer–Miller map** Hamiltonian, involves a …

We introduce the isomorphism between an multi-state Hamiltonian and the second-
quantized many-electron Hamiltonian (with only 1-electron interactions). This suggests that …

The dynamics of many-body fermionic systems are important in problems ranging from
catalytic reactions at electrochemical surfaces to transport through nanojunctions and offer a …

Electron transfer at electrode interfaces to molecules in solution or at the electrode surface
plays a vital role in numerous technological processes. However, treating these processes …