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Pierre-Francois Loos 2020-10-25 13:30:30 +01:00
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@ -1,13 +1,24 @@
%% This BibTeX bibliography file was created using BibDesk. %% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/ %% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2020-10-20 14:42:08 +0200 %% Created for Pierre-Francois Loos at 2020-10-25 13:01:52 +0100
%% Saved with string encoding Unicode (UTF-8) %% Saved with string encoding Unicode (UTF-8)
@article{Casanova_2020,
Author = {D. Casanova and A. I. Krylov},
Date-Added = {2020-10-25 13:00:27 +0100},
Date-Modified = {2020-10-25 13:01:40 +0100},
Doi = {10.1039/c9cp06507e},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {4326},
Title = {Spin-Flip Methods in Quantum Chemistry},
Volume = {22},
Year = {2020}}
@article{Zhang_2004, @article{Zhang_2004,
Author = {Zhang, Fan and Burke, Kieron}, Author = {Zhang, Fan and Burke, Kieron},
Date-Added = {2020-10-20 14:41:53 +0200}, Date-Added = {2020-10-20 14:41:53 +0200},

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@ -178,7 +178,7 @@ for the spin-flip excitations.
%================================ %================================
\subsection{The $GW$ self-energy} \subsection{The $GW$ self-energy}
%================================ %================================
Within the acclaimed $GW$ approximation, the exchange-correlation (xc) part of the self-energy Within the acclaimed $GW$ approximation, \cite{Hedin_1965,Golze_2019} the exchange-correlation (xc) part of the self-energy
\begin{equation} \begin{equation}
\begin{split} \begin{split}
\Sig{}^{\text{xc},\sig}(\br_1,\br_2;\omega) \Sig{}^{\text{xc},\sig}(\br_1,\br_2;\omega)
@ -213,7 +213,7 @@ where $v^{\xc}(\br)$ the Kohn-Sham exchange-correlation.
%================================ %================================
\subsection{The Bethe-Salpeter equation formalism} \subsection{The Bethe-Salpeter equation formalism}
%================================ %================================
Like its TD-DFT cousin, BSE deals with the calculation of (neutral) optical excitations as measured by absorption spectroscopy. Like its TD-DFT cousin, BSE deals with the calculation of (neutral) optical excitations as measured by absorption spectroscopy. \cite{Salpeter_1951,Strinati_1988}
Using the BSE formalism, one can access the spin-conserved and spin-flip excitations. Using the BSE formalism, one can access the spin-conserved and spin-flip excitations.
The Dyson equation that links the generalized four-point susceptibility $L^{\sig\sigp}(\br_1,\br_2;\br_1',\br_2';\omega)$ and the BSE kernel $\Xi^{\sig\sigp}(\br_3,\br_5;\br_4,\br_6;\omega)$ is The Dyson equation that links the generalized four-point susceptibility $L^{\sig\sigp}(\br_1,\br_2;\br_1',\br_2';\omega)$ and the BSE kernel $\Xi^{\sig\sigp}(\br_3,\br_5;\br_4,\br_6;\omega)$ is
\begin{multline} \begin{multline}
@ -232,7 +232,7 @@ where
\\ \\
= \frac{1}{2\pi} \int G^{\sig}(\br_1,\br_2';\omega+\omega') G^{\sig}(\br_1',\br_2;\omega') d\omega' = \frac{1}{2\pi} \int G^{\sig}(\br_1,\br_2';\omega+\omega') G^{\sig}(\br_1',\br_2;\omega') d\omega'
\end{multline} \end{multline}
is the non-interacting counterpart of the two-particle correlation function $L$. is the non-interacting analog of the two-particle correlation function $L$.
Within the $GW$ approximation, the BSE kernel is Within the $GW$ approximation, the BSE kernel is
\begin{multline} \begin{multline}
@ -241,7 +241,26 @@ Within the $GW$ approximation, the BSE kernel is
\\ \\
- \delta_{\sig\sigp} W(\br_3,\br_4;\omega) \delta(\br_3 - \br_6) \delta(\br_4 - \br_6) - \delta_{\sig\sigp} W(\br_3,\br_4;\omega) \delta(\br_3 - \br_6) \delta(\br_4 - \br_6)
\end{multline} \end{multline}
where, as usual, we have not considered the higher-order terms in $W$ by neglecting the derivative $\partial W/\partial G$. \cite{Hanke_1980, Strinati_1982, Strinati_1984, Strinati_1988}
Within the static approximation, the spin-conserved and spin-flip optical excitation at the BSE level are obtained by solving a similar linear response problem
\begin{equation}
\label{eq:LR-RPA}
\begin{pmatrix}
\bA{}{\BSE} & \bB{}{\BSE} \\
-\bB{}{\BSE} & -\bA{}{\BSE} \\
\end{pmatrix}
\cdot
\begin{pmatrix}
\bX{m}{\BSE} \\
\bY{m}{\BSE} \\
\end{pmatrix}
=
\Om{m}{\BSE}
\begin{pmatrix}
\bX{m}{\BSE} \\
\bY{m}{\BSE} \\
\end{pmatrix}
\end{equation}
Defining $W^{\stat}_{p_\sig q_\sig,r_\sigp s_\sigp} = W_{p_\sig q_\sig,r_\sigp s_\sigp}(\omega = 0)$, we have Defining $W^{\stat}_{p_\sig q_\sig,r_\sigp s_\sigp} = W_{p_\sig q_\sig,r_\sigp s_\sigp}(\omega = 0)$, we have
\begin{subequations} \begin{subequations}
\begin{align} \begin{align}
@ -277,6 +296,7 @@ for the spin-flip excitations.
%================================ %================================
\subsection{Dynamical correction} \subsection{Dynamical correction}
%================================ %================================
The dynamical correction to the static BSE kernel is defined in the Tamm-Dancoff approximation as \cite{Strinati_1988,Rohlfing_2000,Ma_2009a,Ma_2009b,Romaniello_2009b,Sangalli_2011,Loos_2020e}
\begin{multline} \begin{multline}
\widetilde{W}_{p_\sig q_\sig,r_\sigp s_\sigp}(\omega) = \ERI{p_\sig q_\sig}{r_\sigp s_\sigp} \widetilde{W}_{p_\sig q_\sig,r_\sigp s_\sigp}(\omega) = \ERI{p_\sig q_\sig}{r_\sigp s_\sigp}
@ -507,7 +527,7 @@ This project has received funding from the European Research Council (ERC) under
The data that supports the findings of this study are available within the article and its supplementary material. The data that supports the findings of this study are available within the article and its supplementary material.
%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%
\bibliography{sf-BSE} \bibliography{sfBSE}
%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%
\end{document} \end{document}