Self-energy self-consistent density functional theory plus dynamical mean field theory

Article

关键词: ELECTRONIC-STRUCTURE CALCULATIONS;    STRONGLY CORRELATED SYSTEMS;    SPECTRA;   

DOI  :  10.1103/PhysRevB.103.245116

来源: SCIE

【 摘 要 】

We propose a hybrid approach which employs the dynamical mean field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the less correlated, less localized orbitals. We implement this self-energy (plus charge density) self-consistent DFT+DMFT scheme in a basis of maximally localized Wannier orbitals using WIEN2K, WIEN2WANNIER, and the DMFT impurity solver W2DYNAMICS. As a test-bed material we apply the method to SrVO3 and report a significant improvement as compared to previous d-kp calculations. In particular, the position of the oxygen p bands is reproduced correctly, which has been a persistent hassle in DFT+DMFT before, and has unwelcomed consequences for the d-p hybridization as well as for the correlation strength. Taking the (linearized) DMFT self-energy also in the Kohn-Sham equation bypasses the uncertainty of the double-counting problem of DFT+DMFT and yields very similar quasiparticle renormalized bands on the DFT and DMFT side.

【 授权许可】

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