期刊
PHYSICAL REVIEW B
卷 88, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.165119
关键词
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资金
- Austrian Science Fund (FWF)
- DFG Research Unit FOR 1346
- [SFB ViCom F41 I597]
We have implemented the quasiparticle GW + dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. To this end, a quasiparticle Hermitization of the G(0)W(0) self-energy a la Kotani-Schilfgaarde is employed, and the interaction values are obtained from the locally unscreened random phase approximation (RPA) using a projection onto Wannier orbitals. We compare quasiparticle GW + DMFT and local density approximation (LDA) + DMFT against each other and against experiment for SrVO3. We observe 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 agree well with experiment. Noteworthy, the quasiparticle GW + DMFT better reproduces the position of the lower Hubbard side band.
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