diff --git a/Manuscript/GW-srDFT.tex b/Manuscript/GW-srDFT.tex index 16b08c9..fc720cf 100644 --- a/Manuscript/GW-srDFT.tex +++ b/Manuscript/GW-srDFT.tex @@ -235,7 +235,7 @@ $(G_\text{0})^{-1}(\b{r},\b{r}',\omega)= (\omega + (1/2) \nabla_\b{r}^2 + v_\tex \begin{equation} \bar{\Sigma}^{\cal B}[n](\b{r},\b{r}') = \bar{v}^{\cal B}[n](\b{r}) \delta(\b{r}-\b{r}'), \end{equation} -with $\bar{v}^{\cal B}[n](\b{r}) = \delta \bar{E}^{\cal B}[n] / \delta n(\b{r})$. The solution of the Dyson equation~(\ref{Dyson}) gives the Green function $G^{\cal B}(\b{r},\b{r}',\omega)$ which is not exact but should converge more rapidly with the basis set thanks to the presence of the basis-set correction $\bar{\Sigma}^{\cal B}$. Of course, in the complete-basis-set (CBS) limit, the basis-set correction vanishes, $\bar{\Sigma}^{{\cal B}\to \text{CBS}}=0$, and the Green function becomes exact, $G^{{\cal B}\to \text{CBS}}=G$. +with $\bar{v}^{\cal B}[n](\b{r}) = \delta \bar{E}^{\cal B}[n] / \delta n(\b{r})$. The solution of the Dyson equation~(\ref{Dyson}) gives the Green function $G^{\cal B}(\b{r},\b{r}',\omega)$ which is not exact (even using the exact complementary basis-correction density functional $\bar{\Sigma}^{\cal B}[n]$) but should converge more rapidly with the basis set thanks to the presence of the basis-set correction $\bar{\Sigma}^{\cal B}$. Of course, in the complete-basis-set (CBS) limit, the basis-set correction vanishes, $\bar{\Sigma}^{{\cal B}\to \text{CBS}}=0$, and the Green function becomes exact, $G^{{\cal B}\to \text{CBS}}=G$. %From Julien: %\begin{equation} @@ -265,6 +265,14 @@ with $\bar{v}^{\cal B}[n](\b{r}) = \delta \bar{E}^{\cal B}[n] / \delta n(\b{r})$ \subsection{The GW Approximation} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +The Dyson equation can be written with an arbitrary reference +\begin{equation} +(G^{\cal B})^{-1} = (G_\text{ref}^{\cal B})^{-1}- \left( \Sigma_\text{Hxc}^{\cal B}[G^{\cal B}]- \Sigma_\text{ref}^{\cal B} \right) - \bar{\Sigma}^{\cal B}[n_{G^{\cal B}}], +\end{equation} +where $(G_\text{ref}^{\cal B})^{-1} = (G_\text{0}^{\cal B})^{-1} - \Sigma_\text{ref}^{\cal B}$. For example, if the reference is Hartree-Fock (HF), $\Sigma_\text{ref}^{\cal B}(\b{r},\b{r}') = \Sigma_\text{Hx,HF}^{\cal B}(\b{r},\b{r}')$ is the HF nonlocal self-energy, and if the reference is Kohn-Sham, $\Sigma_\text{ref}^{\cal B}(\b{r},\b{r}') = v_\text{Hxc}^{\cal B}(\b{r}) \delta(\b{r}-\b{r}')$ is the local Hxc potential. + + Here, we provide self-contained summary of the main equations and quantities behind {\GOWO} and {\evGW}. More details can be found, for example, in Refs.~\citenum{vanSetten_2013, Kaplan_2016, Bruneval_2016}.