Large-Z limit in atoms and solids from first principles

Jouko Lehtomäki, Olga Lopez-Acevedo

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We present density functional theory (DFT) calculations of atomic ionization potentials and lattice constants of simple solids from low atomic numbers Z to the large-Z limit. We compare different kinetic energy functional approximations [Kohn-Sham (KS) vs simple orbital-free functionals] and, in the case of orbital free, also different methods for including the nuclear potential (all-electron with the projector augmented wave method vs local pseudopotentials). For both ionization potentials and lattice constants, all-electron orbital-free DFT does yield the general trend of KS DFT for moderate values of the atomic number Z. For large values of Z, all-electron orbital-free DFT deviates from the KS DFT results. Local pseudopotentials give a better qualitative description by adding shell oscillations to the orbital-free DFT model. We show that both all-electron orbital-free DFT and KS DFT have a finite value for nonrelativistic lattice constants in the large-Z limit.

Original languageEnglish
Article number244101
Pages (from-to)1-8
Number of pages8
JournalJournal of Chemical Physics
Issue number24
Publication statusPublished - 28 Dec 2019
MoE publication typeA1 Journal article-refereed


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