Density functional applications of jellium with a local gap model correlation energy functional

We develop a realistic density functional approximation for the local gap, which is based on a semilocal indicator that shows good screening properties. The local band model has remarkable density scaling behaviors and works properly for the helium isoelectronic series for the atoms of the Periodic Table, as well as for the non-relativistic noble atom series (up to 2022 e(-)). Due to these desirable properties, we implement the local gap model in the jellium-with-gap correlation energy, developing the local-density-approximation-with-gap correlation functional (named LDAg) that correctly gives correlation energies of atoms comparable with the LDA ones but shows an improvement for ionization potential of atoms and molecules. Thus, LDAg seems to be an interesting and useful tool in density functional theory.

Automated summary

We propose a realistic density functional approximation based on a semilocal indicator that exhibits good screening properties. The local band model shows remarkable density scaling behaviors and is applicable to various atoms. We introduce the LDAg correlation functional, which correctly calculates the correlation energy of atoms and shows improvement in ionization potential.