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 Tools annual

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 Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Electronic nearsightedness is one of the fundamental principles governing thebehavior of condensed matter and supporting its description in terms of localentities such as chemical bonds. Locality also underlies the tremendous successof machine-learning schemes that predict quantum mechanical observables -- suchas the cohesive energy, the electron density, or a variety of responseproperties -- as a sum of atom-centred contributions, based on a short-rangerepresentation of atomic environments. One of the main shortcomings of theseapproaches is their inability to capture physical effects, ranging fromelectrostatic interactions to quantum delocalization, which have a long-rangenature. Here we show how to build a multi-scale scheme that combines in thesame framework local and non-local information, overcoming such limitations. Weshow that the simplest version of such features can be put in formalcorrespondence with a multipole expansion of permanent electrostatics. Thedata-driven nature of the model construction, however, makes this simple formsuitable to tackle also different types of delocalized and collective effects.We present several examples that range from molecular physics, to surfacescience and biophysics, demonstrating the ability of this multi-scale approachto model interactions driven by electrostatics, polarization and dispersion, aswell as the cooperative behavior of dielectric response functions.

Multi-scale approach for the prediction of atomic scale properties