this is for holding javascript data
Chuck-Hou Yee Describe correlation effects in terms of series expansion of Sigma
over 7 years ago
Commit id: 72c8e5f79a82f7b49f4f967b70ca7ee11449b9dc
deletions | additions
diff --git a/correlations.tex b/correlations.tex
index 1830496..8432d0a 100644
--- a/correlations.tex
+++ b/correlations.tex
...
\end{equation}
Thus, we find the self-energy in DFT $\Sigma_\text{KS} = V_\text{H} + V_\text{xc}$ is in fact frequency independent. In comparing with experiment, we always expect deviations at high frequencies because the non-interacting Kohn-Sham framework should only work well near the Fermi surface, where the quasiparticles of Fermi liquid theory are well-defined. However, at low frequencies we may hope the DFT spectrum may resemble observations, and in many cases it does. We call these materials weakly correlated. Strongly correlated materials are those compounds where the actual self-energy $\Sigma(\omega)$ deviates strongly from the DFT reference $V_\text{H} + V_\text{xc}$ at low frequencies.
A good rule We can crudely categorize the effects of
thumb for a correlated material is strong frequency dependence correlations by considering the dominant term in
$\Sigma(\omega)$ the low-order expansion of the self-energy deviation
\begin{equation}
\Sigma(\omega) - \Sigma_\text{KS} \sim \Sigma_0 + \omega \Sigma_1 + \ldots
\end{equation}
If $\Sigma_0$ is large compared to the linear term for frequencies
less than below $\sim
1$~eV. A simple examples is that of 1$~eV, we have a
correlated metal, where interactions renormalize large static shift which typically corresponds to materials in the Mott insulating regime with magnetic order. Extensions to DFT known as LDA+U describe these systems well. If the
mass linear term dominates, the main effect of
electrons the self-energy is to flatten the bands near the Fermi
surface and transfer energy while transferring the residual spectral weight to higher energies.
This appears as large linear $\omega$-term in $\Sigma(\omega)$, with a coefficient related These mass-enhanced systems corresponds to
correlated metals and require techniques such as the
renormalization factor.
Sigma must either be observed GW approximation or
computed using more sophisticated methods. dynamical mean field theory (DMFT) for accurate description.
% It starts with the Kohn-Sham formulation~\cite{Kohn_1965} of density functional theory. It states the existence of a potential $V_{KS}(r)$, which is itself a functional of the density. One should write $V_{KS}(\vec{r})[\{ \rho(\vec{r}') \}]$ to indicate this dependence, but we omit this in the following. The exact (but unknown) functional is such that the solution of the set of self-consistent equations,
% \begin{equation}