Abstract
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 G0W0
self-energy a lá 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.
Original language | English |
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Article number | 165119 |
Number of pages | 7 |
Journal | Physical Review B |
Volume | 88 |
Issue number | 16 |
DOIs | |
Publication status | Published - 11 Oct 2013 |
Austrian Fields of Science 2012
- 103009 Solid state physics
- 103015 Condensed matter
- 103025 Quantum mechanics
- 103036 Theoretical physics
Keywords
- MEAN-FIELD THEORY
- ELECTRONIC-STRUCTURE CALCULATIONS
- INFINITE DIMENSIONS
- CORRELATED SYSTEMS
- WANNIER FUNCTIONS
- FERMIONS
- MODEL