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 …

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

Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …

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

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer
contraction for density functional theory | The Journal of Chemical Physics | AIP Publishing Skip …

The development and implementation of increasingly accurate methods for electronic
structure calculations mean that, for many atomistic simulation problems, treating light nuclei …

The precise description of quantum nuclear fluctuations in atomistic modelling is possible by
employing path integral techniques, which involve a considerable computational overhead …

We demonstrate the accuracy and efficiency of a recently introduced approach to account for
nuclear quantum effects (NQEs) in molecular simulations: the adaptive quantum thermal …

Convergence with respect to imaginary-time discretization (ie, the number of ring-polymer
beads) is an essential part of any path-integral-based molecular dynamics (MD) calculation …