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- W2809561331 abstract "Accurate description of electronic band structure of strongly correlated $d$- or $f$-electron materials has been regarded as a great challenge for first-principles electronic structure theory. Previous theoretical studies based on the $GW$ approach has met mixed success, and in particular, the one-short (${G}_{0}{W}_{0}$) or partially self-consistent (${GW}_{0}$) approaches with the local or semilocal density functional approximations plus the Hubbard $U$ correction ($GW$@LDA+$U$) as the reference systematically underestimate the binding energies of occupied $d$ or $f$ states. In this work we have investigated quasiparticle electronic band structures of a series of $d$- or $f$-electron oxides including late transition metal mono-oxides (TMO, TM = Mn, Fe, Co, and Ni), ${mathrm{La}}_{2}{mathrm{O}}_{3}$, ${mathrm{CeO}}_{2}$, ${mathrm{Ce}}_{2}{mathrm{O}}_{3}$, and ${mathrm{UO}}_{2}$. It is shown that a large part of the errors observed in previous $GW$ studies can be attributed to numerical errors related to the inaccuracy of unoccupied states and the incompleteness of the summation of states, which can be effectively overcome by including high-energy local orbitals (HLOs) in the linearized augmented plane waves (LAPW) framework." @default.
- W2809561331 created "2018-06-29" @default.
- W2809561331 creator A5080797827 @default.
- W2809561331 date "2018-06-21" @default.
- W2809561331 modified "2023-10-04" @default.
- W2809561331 title "Revisiting the <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> approach to <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>d</mml:mi></mml:math> - and <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>f</mml:mi></mml:math> -electron oxides" @default.
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- W2809561331 doi "https://doi.org/10.1103/physrevb.97.245132" @default.
- W2809561331 hasPublicationYear "2018" @default.
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