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• W3120049371 abstract "Abstract For more than three decades, nearly free-electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory (DFT) than indicated by angle-resolved photoemission (ARPES) experiments. Here, we systematically investigate this using first principles calculations for alkali and alkaline-earth metals using DFT and various beyond-DFT methods such as meta-GGA, G 0 W 0 , hybrid functionals (YS-PBE0, B3LYP), and LDA + eDMFT. We find that the static non-local exchange, as partly included in the hybrid functionals, significantly increase the bandwidths even compared to LDA, while the G 0 W 0 bands are only slightly narrower than in LDA. The agreement with the ARPES is best when the local approximation to the self-energy is used in the LDA + eDMFT method. We infer that even moderately correlated systems with partially occupied s orbitals, which were assumed to approximate the uniform electron gas, are very well described in terms of short-range dynamical correlations that are only local to an atom." @default.
• W3120049371 created "2021-01-18" @default.
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• W3120049371 date "2022-08-23" @default.
• W3120049371 modified "2023-10-17" @default.
• W3120049371 title "Electronic correlation in nearly free electron metals with beyond-DFT methods" @default.
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• W3120049371 doi "https://doi.org/10.1038/s41524-022-00867-8" @default.
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