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

Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …

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

The properties of water play a central role in many phenomena of relevance to different
areas of science, including physics, chemistry, biology, geology, and climate research …

The ring polymer molecular dynamics (RPMD) and partially adiabatic centroid molecular
dynamics (PA-CMD) methods are compared and contrasted in an application to the infrared …

The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and
linearized semiclassical initial value representation (LSC-IVR) methods are compared and …

A new semiclassical “divide-and-conquer” method is presented with the aim of
demonstrating that quantum dynamics simulations of high dimensional molecular systems …

We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine,
calculated by Fourier transform of the wavepacket correlation function. It is based on a …

The problems of ergodicity and internal consistency in the centroid and ring-polymer
molecular dynamics methods are addressed in the context of a comparative study of the two …

A multiple coherent states implementation of the semiclassical approximation is introduced
and employed to obtain the power spectra with a few classical trajectories. The method is …