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

AI Article Synopsis

  • Researchers created a new density functional approximation for the local gap that improves calculations of atomic and molecular properties.
  • This model shows better density scaling and works effectively for the helium isoelectronic series and non-relativistic noble gases up to 2022 electrons.
  • The new approach, called LDAg, enhances previous correlation energy calculations and provides improved ionization potential estimates compared to traditional methods.

Article Abstract

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.

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Source
http://dx.doi.org/10.1063/5.0160961DOI Listing

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