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 |
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Format: | Artikel |
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. |
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ISSN: | 2331-8422 |
DOI: | 10.48550/arxiv.1211.1324 |