FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1991297813> ?p ?o ?g. }

• W1991297813 abstract "Jellium, a simple model of metals, is a standard testing ground for density functionals both for bulk and for surface properties. Earlier tests show that the Tao--Perdew--Staroverov--Scuseria (TPSS) nonempirical metageneralized gradient approximation (meta-GGA) for the exchange-correlation energy yields more accurate surface energies than the local spin density (LSD) approximation for spin-unpolarized jellium. In this study, work functions and surface energies of a jellium metal in the presence of ``internal'' and external magnetic fields are calculated with LSD, Perdew--Burke--Ernzerhof (PBE) GGA, and TPSS meta-GGA and its predecessor, the nearly nonempirical Perdew--Kurth--Zupan--Blaha meta-GGA, using self-consistent LSD orbitals and densities. The results show that (i) For normal bulk densities, the surface correlation energy is the same in TPSS as in PBE, as it should be since TPSS strives to represent a self-correlation correction to PBE; (ii) Normal surface density profiles can be scaled uniformly to the low-density or strong-interaction limit, and TPSS provides an estimate for that limit that is consistent with (but probably more accurate than) other estimates; (iii) For both normal and low densities, TPSS provides the same description of surface magnetism as PBE, suggesting that these approximations may be generally equivalent for magnetism. The energies of jellium spheres with up to 106 electrons are calculated using density functionals and compared to those obtained with diffusion quantum Monte Carlo data, including our estimate for the fixed-node correction. Typically, while PBE energies are too low for spheres with more than about two electrons, LSD and TPSS are accurate there. We confirm that curvature energies are lower in PBE and TPSS than in LSD. Finally, we calculate the linear response of bulk jellium using these density functionals and find that not only LSD but also PBE GGA and TPSS meta-GGA yield a linear response in good agreement with that of the quantum Monte Carlo method, for wave vectors of the perturbing external potential up to twice the Fermi wave vector." @default.
• W1991297813 created "2016-06-24" @default.
• W1991297813 creator A5003341974 @default.
• W1991297813 creator A5014987686 @default.
• W1991297813 creator A5033943944 @default.
• W1991297813 creator A5074027830 @default.
• W1991297813 creator A5074733314 @default.
• W1991297813 date "2008-06-05" @default.
• W1991297813 modified "2023-10-03" @default.
• W1991297813 title "Nonempirical density functionals investigated for jellium: Spin-polarized surfaces, spherical clusters, and bulk linear response" @default.
• W1991297813 cites W1549226488 @default.
• W1991297813 cites W1965452714 @default.
• W1991297813 cites W1969230759 @default.
• W1991297813 cites W1970641611 @default.
• W1991297813 cites W1974126996 @default.
• W1991297813 cites W1981368803 @default.
• W1991297813 cites W1989816765 @default.
• W1991297813 cites W1993057167 @default.
• W1991297813 cites W1994976965 @default.
• W1991297813 cites W1995135984 @default.
• W1991297813 cites W1998015449 @default.
• W1991297813 cites W1998954599 @default.
• W1991297813 cites W1999689460 @default.
• W1991297813 cites W2000822641 @default.
• W1991297813 cites W2002484561 @default.
• W1991297813 cites W2005611471 @default.
• W1991297813 cites W2010384064 @default.
• W1991297813 cites W2011089736 @default.
• W1991297813 cites W2016029742 @default.
• W1991297813 cites W2016168218 @default.
• W1991297813 cites W2017050887 @default.
• W1991297813 cites W2017070764 @default.
• W1991297813 cites W2017365783 @default.
• W1991297813 cites W2018635563 @default.
• W1991297813 cites W2019769300 @default.
• W1991297813 cites W2024137763 @default.
• W1991297813 cites W2025808974 @default.
• W1991297813 cites W2026444402 @default.
• W1991297813 cites W2026907619 @default.
• W1991297813 cites W2027902068 @default.
• W1991297813 cites W2028412003 @default.
• W1991297813 cites W2029584402 @default.
• W1991297813 cites W2030677556 @default.
• W1991297813 cites W2030687437 @default.
• W1991297813 cites W2031551268 @default.
• W1991297813 cites W2032719166 @default.
• W1991297813 cites W2042994860 @default.
• W1991297813 cites W2045839260 @default.
• W1991297813 cites W2048835561 @default.
• W1991297813 cites W2049079467 @default.
• W1991297813 cites W2049852309 @default.
• W1991297813 cites W2051559391 @default.
• W1991297813 cites W2052023939 @default.
• W1991297813 cites W2056981480 @default.
• W1991297813 cites W2057020354 @default.
• W1991297813 cites W2057431797 @default.
• W1991297813 cites W2057855600 @default.
• W1991297813 cites W2067733985 @default.
• W1991297813 cites W2069009558 @default.
• W1991297813 cites W2072034481 @default.
• W1991297813 cites W2072171889 @default.
• W1991297813 cites W2072803467 @default.
• W1991297813 cites W2073240980 @default.
• W1991297813 cites W2076751112 @default.
• W1991297813 cites W2077915707 @default.
• W1991297813 cites W2079935930 @default.
• W1991297813 cites W2082004760 @default.
• W1991297813 cites W2082052478 @default.
• W1991297813 cites W2084184859 @default.
• W1991297813 cites W2086457107 @default.
• W1991297813 cites W2087741942 @default.
• W1991297813 cites W2088370223 @default.
• W1991297813 cites W2090135568 @default.
• W1991297813 cites W2092120639 @default.
• W1991297813 cites W2092553897 @default.
• W1991297813 cites W2093344704 @default.
• W1991297813 cites W2117307259 @default.
• W1991297813 cites W2117894566 @default.
• W1991297813 cites W2139060521 @default.
• W1991297813 cites W2230728100 @default.
• W1991297813 cites W3036723969 @default.
• W1991297813 cites W3205951168 @default.
• W1991297813 doi "https://doi.org/10.1103/physrevb.77.245107" @default.
• W1991297813 hasPublicationYear "2008" @default.
• W1991297813 type Work @default.
• W1991297813 sameAs 1991297813 @default.
• W1991297813 citedByCount "25" @default.
• W1991297813 countsByYear W19912978132012 @default.
• W1991297813 countsByYear W19912978132013 @default.
• W1991297813 countsByYear W19912978132015 @default.
• W1991297813 countsByYear W19912978132016 @default.
• W1991297813 countsByYear W19912978132017 @default.
• W1991297813 countsByYear W19912978132019 @default.
• W1991297813 countsByYear W19912978132020 @default.
• W1991297813 countsByYear W19912978132021 @default.
• W1991297813 countsByYear W19912978132022 @default.
• W1991297813 countsByYear W19912978132023 @default.
• W1991297813 crossrefType "journal-article" @default.
• W1991297813 hasAuthorship W1991297813A5003341974 @default.
• W1991297813 hasAuthorship W1991297813A5014987686 @default.

• next