We report recent progress on the phase space formulation of quantum mechanics with
coordinate‐momentum variables, focusing more on new theory of (weighted) constraint …

▪ Abstract This review describes some developments in the theory and application of the
semiclassical initial representation for the treatment of the dynamical and static properties of …

Nonadiabatic dynamics—nuclear motion evolving on multiple potential energy surfaces—
has captivated the interest of chemists for decades. Exciting advances in experimentation …

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

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 …

II. Molecular Systems A. Model Hamiltonian B. Observables of Interest C. Model Systems 1.
Model I: S2→ S1 Internal Conversion in Pyrazine 2. Model II: eC→ eB→ eX Internal …

We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular
systems with two coupled electronic states. Employing a quantum-mechanically exact …

We present real-time density functional calculations of finite-bias conductance in a
polyacetylene molecular wire. Our approach is based on a novel, efficient method for …

The paper reviews the new coupled coherent states (CCS) technique for solution of the time-
dependent Schrödinger equation in phase space, as a method for simulating the quantum …

▪ Abstract Recent progress in the development of semiclassical methods to describe
quantum effects in molecular dynamics is reviewed. Focusing on rigorous semiclassical …