Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …

Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …

This article reviews the ring-polymer molecular dynamics model for condensed-phase
quantum dynamics. This model, which involves classical evolution in an extended ring …

Numerous studies have identified large quantum mechanical effects in the dynamics of
liquid water. In this paper, we suggest that these effects may have been overestimated due …

The path integral molecular dynamics (PIMD) method provides a convenient way to compute
the quantum mechanical structural and thermodynamic properties of condensed phase …

Two of the most successful methods that are presently available for simulating the quantum
dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring …

We demonstrate that the ring-polymer molecular dynamics (RPMD) method is equivalent to
an automated and approximate implementation of the “Im F” version of semiclassical …

Centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD) are two
conceptually distinct extensions of path integral molecular dynamics that are able to …

This Feature Article presents an overview of the current status of ring polymer molecular
dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to …