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

A recent modification of the Perdew-Zunger self-interaction-correction (SIC)to the density-functional formalism (Pederson, Ruzsinszky, Perdew) has provideda framework for explicitly restoring unitary invariance to the expression forthe total energy. The formalism depends upon construction of Lowdinorthonormalized Fermi-orbitals (Luken et al) which parametrically depend onvariational quasi-classical electronic positions. Derivatives of thesequasi-classical electronic positions, required for efficient minimization ofthe self-interaction corrected energy, are derived and tested here on atoms.Total energies and ionization energies in closed-shell atoms, where correlationis less important, using the PW92 LDA functional are in very good to excellentagreement with experiment and non-relativistic Quantum-Monte-Carlo (QMC)results.

Fermi Orbital Derivatives in Self-Interaction Corrected Density Functional Theory: Applications to Closed Shell Atoms