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 …

Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is
crucial for the elucidation and design of chemical processes. However, the simulation of …

Hydrogen bonds are weak, generally intermolecular bonds, which hold much of soft matter
together as well as the condensed phases of water, network liquids, and many ferroelectric …

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 …

Recent theoretical and algorithmic developments have improved the accuracy with which
path integral dynamics methods can include nuclear quantum effects in simulations of …

We assess the cavity molecular dynamics method for the calculation of vibrational polariton
spectra using liquid water as a specific example. We begin by disputing a recent suggestion …

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 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 show that first principles hybrid functional (PBE0) simulations of the infrared spectrum of
liquid water yields a much better agreement with experimental results than a semilocal …