Comparing quasiparticle GW plus DMFT and LDA plus DMFT for the test bed material SrVO3
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作者:
Taranto, C.
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Vienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, AustriaVienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, Austria
Taranto, C.
[1
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Kaltak, M.
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Univ Vienna, Fac Phys, A-1090 Vienna, Austria
Ctr Computat Mat Sci, A-1090 Vienna, AustriaVienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, Austria
Kaltak, M.
[2
,3
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Parragh, N.
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Univ Wurzburg, Inst Theoret Phys & Astrophys, D-97074 Wurzburg, GermanyVienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, Austria
Parragh, N.
[4
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Sangiovanni, G.
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Univ Wurzburg, Inst Theoret Phys & Astrophys, D-97074 Wurzburg, GermanyVienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, Austria
Sangiovanni, G.
[4
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Kresse, G.
[2
,3
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Toschi, A.
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Vienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, AustriaVienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, Austria
Toschi, A.
[1
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Held, K.
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Vienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, AustriaVienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, Austria
Held, K.
[1
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机构:
[1] Vienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, Austria
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.