35 research outputs found
Multitier self-consistent +EDMFT
We discuss a parameter-free and computationally efficient ab initio
simulation approach for moderately and strongly correlated materials, the
multitier self-consistent +EDMFT method. This scheme treats different
degrees of freedom, such as high-energy and low-energy bands, or local and
nonlocal interactions, within appropriate levels of approximation, and provides
a fully self-consistent description of correlation and screening effects in the
solid. The ab initio input is provided by a one-shot calculation,
while the strong-correlation effects originating from narrow bands near the
Fermi level are captured by a combined plus extended dynamical mean-field
(EDMFT) treatment. We present the formalism and technical details of our
implementation and discuss some general properties of the effective EDMFT
impurity action. In particular, we show that the retarded impurity interactions
can have non-causal features, while the physical observables, such as the
screened interactions of the lattice system, remain causal. We then turn to
stretched sodium as a model system to explore the performance of the multitier
self-consistent +EDMFT method in situations with different degrees of
correlation. While the results for the physical lattice spacing show that
the scheme is not very accurate for electron-gas like systems, because nonlocal
corrections beyond are important, it does provide physically correct
results in the intermediate correlation regime, and a Mott transition around a
lattice spacing of . Remarkably, even though the Wannier functions in
the stretched compound are less localized, and hence the bare interaction
parameters are reduced, the self-consistently computed impurity interactions
show the physically expected trend of an increasing interaction strength with
increasing lattice spacing.Comment: 22 pages, 19 figure
Nonequilibrium GW+EDMFT: Antiscreening and inverted populations from nonlocal correlations
We study the dynamics of screening in photo-doped Mott insulators with
long-ranged interactions using a nonequilibrium implementation of the plus
extended dynamical mean field theory (+EDMFT) formalism. Our study
demonstrates that the complex interplay of the injected carriers with bosonic
degrees of freedom (charge fluctuations) can result in long-lived transient
states with properties that are distinctly different from those of thermal
equilibrium states. Systems with strong nonlocal interactions are found to
exhibit a self-sustained population inversion of the doublons and holes. This
population inversion leads to low-energy antiscreening which can be detected in
time-resolved electron-energy loss spectra
Formation of orbital-selective electron states in LaTiO/SrTiO superlattices
The interface electronic structure of correlated LaTiO/SrTiO
superlattices is investigated by means of the charge self-consistent
combination of the local density approximation (LDA) to density functional
theory (DFT) with dynamical mean-field theory (DMFT). Utilizing a
pseudopotential technique together with a continuous-time quantum Monte-Carlo
approach, the resulting complex multiorbital electronic states are addressed in
a coherent fashion beyond static mean-field. General structural relaxations are
taken into account on the LDA level and cooperate with the driving forces from
strong electronic correlations. This alliance leads to an Ti()
dominated low-energy quasiparticle peak and a lower Hubbard band in line with
photoemission studies. Furthermore correlation effects close to the
band-insulating bulk SrTiO limit as well as the Mott-insulating bulk
LaTiO limit are studied via realistic single-layer embeddings.Comment: minor refinements, added referenc
When strong correlations become weak: Consistent merging of and DMFT
The cubic perovskite SrVO3 is generally considered to be a prototype strongly correlated metal with a characteristic three-peak structure of the d-electron spectral function, featuring a renormalized quasiparticle band in between pronounced Hubbard sidebands. Here we show that this interpretation, which has been supported by numerous “ab initio” simulations, has to be reconsidered. Using a fully self-consistent GW + extended dynamical mean-field theory calculation we find that the screening from nonlocal Coulomb interactions substantially reduces the effective local Coulomb repulsion, and at the same time leads to strong plasmonic effects. The resulting effective local interactions are too weak to produce pronounced Hubbard bands in the local spectral function, while prominent plasmon satellites appear at energies which agree with those of the experimentally observed sidebands. Our results demonstrate the important role of nonlocal interactions and dynamical screening in determining the effective interaction strength of correlated compounds
Influence of Fock exchange in combined many-body perturbation and dynamical mean field theory
In electronic systems with long-range Coulomb interaction, the nonlocal Fock- exchange term has a band-widening effect. While this effect is included in combined many-body perturbation theory and dynamical mean field theory (DMFT) schemes, it is not taken into account in standard extended DMFT (EDMFT) calculations. Here, we include this instantaneous term in both approaches and investigate its effect on the phase diagram and dynamically screened interaction. We show that the largest deviations between previously presented EDMFT and GW+EDMFT results originate from the nonlocal Fock term, and that the quantitative differences are especially large in the strong-coupling limit. Furthermore, we show that the charge-ordering phase diagram obtained in GW+EDMFT methods for moderate interaction values is very similar to the one predicted by dual-boson methods that include the fermion-boson or four-point vertex