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/

Zendy Plus

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

Zendy Tools

Zendy Open

In this study a computational method of the multi-reference VCA(virtualcrystal approximation) pseudo-potential generation is presented. This is anextension of that proposed Ramer and Rappe [J. Phys. Chem. Sol. 61, 315(2000)],the scheme of which is in want of the explicit incorporation of semi-corestates. To compensate this drawback, a kind of fine tuning applied to thenon-multi-reference VCA pseudo-potential; the form of the pseudo-potential isslightly modified within the cut-off radius in order that the agreementsbetween the pseudo-potential and all-electron calculations are guaranteed bothfor semi-core and valence states. The improvement in the present work isvalidated by atomic and crystalline test calculations for the transferabilityand the lattice constant estimation.

Multi-reference extension to virtual crystal approximation pseudo-potentials