A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …

Water is the most abundant liquid on earth and also the substance with the largest number
of anomalies in its properties. It is a prerequisite for life and as such a most important subject …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …

In this work, we report the results of a series of density functional theory (DFT) based ab
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …

We gauge the importance of self-interaction errors in density functional approximations
(DFAs) for the case of water clusters. To this end, we used the Fermi–Löwdin orbital self …

Within the framework of density functional theory, the inclusion of exact exchange and non-
local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic …

Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a
delicate structure that challenges experiment and simulation alike. The various …

We determined the equilibrium density and compressibility of water and ice from first-
principles molecular dynamics simulations using gradient-corrected (PBE) and hybrid …

The response of water to externally applied electric fields is of central relevance in the
modern world, where many extraneous electric fields are ubiquitous. Historically, the …