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arXiv · 1211.1324

Comparing $GW$+DMFT and LDA+DMFT for the testbed material SrVO$_3$

Ciro Taranto·Merzuk Kaltak·Nicolaus Parragh·Giorgio Sangiovanni·Georg Kresse·Alessandro Toschi·Karsten Held
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Abstract

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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Ciro Taranto, Merzuk Kaltak, Nicolaus Parragh, Giorgio Sangiovanni, Georg Kresse, Alessandro Toschi, Karsten Held. 2012-11-06. Comparing $GW$+DMFT and LDA+DMFT for the testbed material SrVO$_3$. https://doi.org/10.1103/physrevb.88.165119

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