Comparing \(GW\)+DMFT and LDA+DMFT for the testbed material SrVO\(_3\)

We have implemented the \(GW\)+dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. Employing the interaction values obtained from the locally unscreened random phase approximation (RPA), we compare \(GW\)+DMFT and LDA+DMFT against each other and against experiment...

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Veröffentlicht in:arXiv.org 2012-11
Hauptverfasser: Taranto, Ciro, Kaltak, Merzuk, Parragh, Nicolaus, Sangiovanni, Giorgio, Kresse, Georg, Toschi, Alessandro, Held, Karsten
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Sprache:eng
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Zusammenfassung:We have implemented the \(GW\)+dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. Employing the interaction values obtained from the locally unscreened random phase approximation (RPA), we compare \(GW\)+DMFT and LDA+DMFT against each other and against experiment for SrVO\(_3\). We observed a partial compensation of stronger electronic correlations due to the reduced \(GW\) bandwidth and weaker correlations due to a larger screening of the RPA interaction, so that the obtained spectra are quite similar and well agree with experiment. Noteworthily, the \(GW\)+DMFT better reproduces the position of the lower Hubbard side band.
ISSN:2331-8422
DOI:10.48550/arxiv.1211.1324