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

Four-center two-electron Coulomb integrals routinely appear in electronicstructure algorithms. The resolution-of-the-identity (RI) is a populartechnique to reduce the computational cost for the numerical evaluation ofthese integrals in localized basis-sets codes. Recently, Duchemin and Blaseproposed a separable RI scheme [J. Chem. Phys. 150, 174120 (2019)], whichpreserves the accuracy of the standard global RI method with the Coulomb metric(RI-V) and permits the formulation of cubic-scaling random phase approximation(RPA) and $GW$ approaches. Here, we present the implementation of a separableRI scheme within an all-electron numeric atom-centered orbital framework. Wepresent comprehensive benchmark results using the Thiel and the GW100 test set.Our benchmarks include atomization energies from Hartree-Fock, second-orderM{\o}ller-Plesset (MP2), coupled-cluster singles and doubles, RPA andrenormalized second-order perturbation theory as well as quasiparticle energiesfrom $GW$. We found that the separable RI approach reproduces RI-free HFcalculations within 9 meV and MP2 calculations within 1 meV. We have confirmedthat the separable RI error is independent of the system size by includingdisordered carbon clusters up to 116 atoms in our benchmarks

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Benchmarking the accuracy of the separable resolution of the identity  approach for correlated methods in the numeric atom-centered orbitals  framework