Self-consistent $GW$+EDMFT for semiconductors and insulators
Theoretical studies of semiconductors and band insulators are usually based on variants of the $GW$ method without full self-consistency, like single-shot $G^0W^0$ or quasiparticle self-consistent $GW$. Fully self-consistent $GW$ provides a poor description of the gap size and electronic structure d...
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Zusammenfassung: | Theoretical studies of semiconductors and band insulators are usually based
on variants of the $GW$ method without full self-consistency, like single-shot
$G^0W^0$ or quasiparticle self-consistent $GW$. Fully self-consistent $GW$
provides a poor description of the gap size and electronic structure due to the
lack of vertex corrections. While it is hard to predict at which order
corrections can be neglected, local vertex corrections to all orders can be
consistently included by combining $GW$ with extended dynamical mean field
theory (EDMFT). Here, we show that {\it ab initio} multitier $GW$+EDMFT
calculations, which achieve full self-consistency in a suitably defined
low-energy space, provide a remarkably accurate description of semiconductors
and band insulators. Our results imply that despite the weak correlations,
local vertex corrections are essential for a consistent treatment of this class
of materials. |
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DOI: | 10.48550/arxiv.2410.19579 |