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

We test Laplacian-level meta-generalized gradient approximation (meta-GGA)non-interacting kinetic energy functionals based on the fourth-order gradientexpansion (GE4). We consider several well known Laplacian-level meta-GGAs fromliterature (bare GE4, modified GE4, and the MGGA functional of Perdew andConstantin [Phys. Rev. B \textbf{75},155109 (2007)]), as well as two newlydesigned Laplacian-level kinetic energy functionals (named L0.4 and L0.6).First, a general assessment of the different functionals is performed, testingthem for model systems (one-electron densities, Hooke's atom and differentjellium systems), atomic and molecular kinetic energies as well as for theirbehavior with respect to density-scaling transformations. Finally, we assess,for the first time, the performance of the different functionals for SubsystemDensity Functional Theory (DFT) calculations on non-covalently interactingsystems. We find that the different Laplacian-level meta-GGA kineticfunctionals may improve the description of different properties of electronicsystems but no clear overall advantage is found over the best GGA functionals.Concerning Subsystem DFT calculations, the here proposed L0.4 kinetic energyfunctional is competitive with state-of-the-art GGAs, whereas all otherLaplacian-level functionals fail badly. The performance of the Laplacian-levelfunctionals is rationalized thanks to a two-dimensional reduced-gradient andreduced-Laplacian decomposition of the non-additive kinetic energy density.

journal of chemical theory and computation

Laplacian-level kinetic energy approximations based on the fourth-order  gradient expansion: Global assessment and application to the subsystem  formulation of density functional theory