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

Development of the orbital-free (OF) approach of the density functional theory (DFT) may result in a power instrument for modeling of complicated nanosystems with a huge number of atoms. A key problem on this way is calculation of the kinetic energy. We demonstrate how it is possible to create the OF kinetic energy functionals using results of Kohn-Sham calculations for single atoms. Calculations provided with these functionals for dimers of sp-elements of the C, Si, and Ge periodic table rows show a good accordance with the Kohn-Sham DFT results.

New Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles