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

Möller and Plesset in early work demonstrated quantitatively the high quality of the Hartree-Fock groundstate electron density HF r . Therefore, Cordero, March, and Alonso recently proposed, for atoms, a finetuning of HF r to satisfy both the known asymptotic behavior of the density far from the nucleus, as well as the Kato cusp condition at the nuclei. Here we extend the diagonal density r proposed by Cordero et al. to an off-diagonal idempotent one-particle density matrix. The orthonormal orbitals used in this construction are then to be found from the solution of generalized Hartree-Fock equations. We report calculations on the Be isoelectronic series of atomic ions with Z from Li− to Ca16+.

Generalizing Hartree-Fock theory for nonrelativistic atomic ions to yield a ground-state electron density satisfying cusp and asymptotic conditions