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• W2948781137 abstract "We propose a hybrid approach which employs the dynamical mean field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the less correlated, less localized orbitals. We implement this self-energy (plus charge density) self-consistent $mathrm{DFT}+mathrm{DMFT}$ scheme in a basis of maximally localized Wannier orbitals using wien2k, wien2wannier, and the DMFT impurity solver w2dynamics. As a test-bed material we apply the method to ${mathrm{SrVO}}_{3}$ and report a significant improvement as compared to previous $d+p$ calculations. In particular, the position of the oxygen $p$ bands is reproduced correctly, which has been a persistent hassle in $mathrm{DFT}+mathrm{DMFT}$ before, and has unwelcomed consequences for the $dtext{ensuremath{-}}p$ hybridization as well as for the correlation strength. Taking the (linearized) DMFT self-energy also in the Kohn-Sham equation bypasses the uncertainty of the ``double-counting'' problem of $mathrm{DFT}+mathrm{DMFT}$ and yields very similar quasiparticle renormalized bands on the ``DFT'' and ``DMFT'' side." @default.
• W2948781137 created "2019-06-14" @default.
• W2948781137 creator A5037454436 @default.
• W2948781137 creator A5043378891 @default.
• W2948781137 date "2021-06-11" @default.
• W2948781137 modified "2023-09-24" @default.
• W2948781137 title "Self-energy self-consistent density functional theory plus dynamical mean field theory" @default.
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• W2948781137 doi "https://doi.org/10.1103/physrevb.103.245116" @default.
• W2948781137 hasPublicationYear "2021" @default.
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