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

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arxiv 1211.1324 v1 pith:X6HPXLXF submitted 2012-11-06 cond-mat.str-el

Ciro Taranto , Merzuk Kaltak , Nicolaus Parragh , Giorgio Sangiovanni , Georg Kresse , Alessandro Toschi , Karsten Held This is my paper
classification cond-mat.str-el
keywords dmftcorrelationsexperimentinteractionobtainedsrvoagreeapproach
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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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