English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We investigate the structural properties of liquid water at near ambientconditions using first-principles molecular dynamics simulations based on asemilocal density functional augmented with nonlocal van der Waalsinteractions. The adopted scheme offers the advantage of simulating liquidwater at essentially the same computational cost of standard semilocalfunctionals. Applied to the water dimer and to ice Ih, we find that thehydrogen-bond energy is only slightly enhanced compared to a standard semilocalfunctional. We simulate liquid water through molecular dynamics in the NpHstatistical ensemble allowing for fluctuations of the system density. Thestructure of the liquid departs from that found with a semilocal functionalleading to more compact structural arrangements. This indicates that thedirectionality of the hydrogen-bond interaction has a diminished role ascompared to the overall attractions, as expected when dispersion interactionsare accounted for. This is substantiated through a detailed analysis comprisingthe study of the partial radial distribution functions, various local orderindices, the hydrogen-bond network, and the selfdiffusion coefficient. Theexplicit treatment of the van der Waals interactions leads to an overallimproved description of liquid water.

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions