Comparing quasiparticle GW plus DMFT and LDA plus DMFT for the test bed material SrVO3

被引:60
|
作者
Taranto, C. [1 ]
Kaltak, M. [2 ,3 ]
Parragh, N. [4 ]
Sangiovanni, G. [4 ]
Kresse, G. [2 ,3 ]
Toschi, A. [1 ]
Held, K. [1 ]
机构
[1] Vienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, Austria
[2] Univ Vienna, Fac Phys, A-1090 Vienna, Austria
[3] Ctr Computat Mat Sci, A-1090 Vienna, Austria
[4] Univ Wurzburg, Inst Theoret Phys & Astrophys, D-97074 Wurzburg, Germany
基金
奥地利科学基金会;
关键词
ELECTRONIC-STRUCTURE CALCULATIONS; MEAN-FIELD THEORY; CORRELATED SYSTEMS; FERMIONS; MODEL;
D O I
10.1103/PhysRevB.88.165119
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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.
引用
收藏
页数:7
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