Quantum‐classical formulations of reactive flux correlation functions require the partial Weyl–
Wigner transform of the thermalized flux operator, whose numerical evaluation is unstable …

Imaginary-time path-integral or 'ring-polymer'methods have been used to simulate quantum
(Boltzmann) statistical properties since the 1980s. This article reviews the more recent …

This review focuses on a recent class of path-integral-based methods for the simulation of
nonadiabatic dynamics in the condensed phase using only classical molecular dynamics …

We show that a single change in the derivation of the linearized semiclassical-initial value
representation (LSC-IVR or “classical Wigner approximation”) results in a classical dynamics …

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

In this Perspective we show that semiclassical methods provide a rigorous hierarchical way
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …

Surface hopping simulations have achieved great success in many different fields, but their
reliability has long been limited by the overcoherence problem. We here present a general …

We develop a path-integral dynamics method for water that resembles centroid molecular
dynamics (CMD), except that the centroids are averages of curvilinear, rather than …

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 …

Semiclassical (SC) approximations for quantum dynamic simulations in complex chemical
systems range from rigorously accurate methods that are computationally expensive to …