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• W2550447780 abstract "We implemented a combination of DMFT and $GW$ in its fully self-consistent way, one shot $GW$ approximation, and quasiparticle self-consistent scheme, and studied how well these combined methods perform on a ${mathrm{H}}_{2}$ molecule as compared to more established methods such as LDA+DMFT. We found that most flavors of $GW+mathrm{DMFT}$ break down in a strongly correlated regime due to causality violation. Among $GW+mathrm{DMFT}$ methods, only the self-consistent quasiparticle $GW+mathrm{DMFT}$ with static double-counting, and a method with causal double-counting, correctly recover the atomic limit at large H-atom separation. While some flavors of $GW+mathrm{DMFT}$ improve the single-electron spectra as compared to LDA+DMFT, the total energy is best predicted by LDA+DMFT, for which the exact double-counting is known, and is static." @default.
• W2550447780 created "2016-11-30" @default.
• W2550447780 creator A5011304839 @default.
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• W2550447780 date "2017-04-03" @default.
• W2550447780 modified "2023-10-18" @default.
• W2550447780 title "Diatomic molecule as a testbed for combining DMFT with electronic structure methods such as <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> and DFT" @default.
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• W2550447780 doi "https://doi.org/10.1103/physrevb.95.155104" @default.
• W2550447780 hasPublicationYear "2017" @default.
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