Large-Z limit in atoms and solids from first principles

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

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Large-Z limit in atoms and solids from first principles. / Lehtomäki, Jouko; Lopez-Acevedo, Olga.

julkaisussa: Journal of Chemical Physics, Vuosikerta 151, Nro 24, 244101, 28.12.2019, s. 1-8.

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

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@article{222f2221f2a14021a377486fca056258,
title = "Large-Z limit in atoms and solids from first principles",
abstract = "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.",
author = "Jouko Lehtom{\"a}ki and Olga Lopez-Acevedo",
year = "2019",
month = "12",
day = "28",
doi = "10.1063/1.5129397",
language = "English",
volume = "151",
pages = "1--8",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "24",

}

RIS - Lataa

TY - JOUR

T1 - Large-Z limit in atoms and solids from first principles

AU - Lehtomäki, Jouko

AU - Lopez-Acevedo, Olga

PY - 2019/12/28

Y1 - 2019/12/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85077333495&partnerID=8YFLogxK

U2 - 10.1063/1.5129397

DO - 10.1063/1.5129397

M3 - Article

VL - 151

SP - 1

EP - 8

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 24

M1 - 244101

ER -

ID: 40328103