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 Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

In the context of inhomogeneous one-dimensional finite systems, recentnumerical advances [Phys. Rev. B 103, 125155 (2021)] allow us to compute theexact coupling-constant dependent exchange-correlation kernel$f^\lambda_\text{xc}(x,x',\omega)$ within linear response time-dependentdensity functional theory. This permits an improved understanding ofground-state total energies derived from the adiabatic-connectionfluctuation-dissipation theorem (ACFDT). We consider both `one-shot' and`self-consistent' ACFDT calculations, and demonstrate that chemical accuracy isreliably preserved when the frequency dependence in the exact functional$f_\text{xc}[n](\omega=0)$ is neglected. This performance is understood on thegrounds that the exact $f_\text{xc}[n]$ varies slowly over the most relevant$\omega$ range (but not in general), and hence the spatial structure in$f_\text{xc}[n](\omega=0)$ is able to largely remedy the principal issue in thepresent context: self-interaction (examined from the perspective of theexchange-correlation hole). Moreover, we find that the implicit orbitalscontained within a self-consistent ACFDT calculation utilizing the adiabaticexact kernel $f_\text{xc}[n](\omega=0)$ are remarkably similar to the exactKohn-Sham orbitals, thus further establishing that the majority of the physicsrequired to capture the ground-state total energy resides in the spatialdependence of $f_\text{xc}[n]$ at $\omega = 0$.

Accurate Total Energies from the Adiabatic-Connection Fluctuation-Dissipation Theorem