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 …

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

The electronic density of states (DOS) quantifies the distribution of the energy levels that can
be occupied by electrons in a quasiparticle picture and is central to modern electronic …

The vibrational spectra of condensed and gas-phase systems are influenced by thequantum-
mechanical behavior of light nuclei. Full-dimensional simulations of approximate quantum …

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 …

The properties of molecules and materials containing light nuclei are affected by their
quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires …

There are a variety of methods for including nuclear quantum effects in dynamics
simulations by combining quantum Boltzmann statistics with classical dynamics. Among …

Vibrational spectroscopy is key in probing the interplay between the structure and dynamics
of aqueous systems. To map different regions of experimental spectra to the microscopic …

Classical molecular dynamics (MD) and imaginary-time path-integral dynamics methods
underestimate the infrared absorption intensities of overtone and combination bands by …

The rate at which information scrambles in a quantum system can be quantified using out-of-
time-ordered correlators. A remarkable prediction is that the associated Lyapunov exponent …