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BSEdyn.tex
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BSEdyn.tex
@ -106,6 +106,7 @@
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\newcommand{\XiBSE}[1]{\Xi_{#1}}
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\newcommand{\Po}[1]{P_{#1}}
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\newcommand{\W}[2]{W_{#1}^{#2}}
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\newcommand{\tW}[2]{\widetilde{W}_{#1}^{#2}}
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\newcommand{\Wc}[1]{W^\text{c}_{#1}}
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\newcommand{\vc}[1]{v_{#1}}
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\newcommand{\Sig}[1]{\Sigma_{#1}}
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@ -368,10 +369,10 @@ Dropping the (space/spin) variables, the Fourier components with respect to $t_1
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with $\tau_{34} = t_3 - t_4$ and $t^{34} = (t_3 + t_4)/2$.
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We now adopt the Lehman representation of the one-body Green's function in the quasiparticle approximation, \ie,
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\begin{equation} \label{eq:G-Lehman}
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G(\bx_1,\bx_2 ; \omega) = \sum_p \frac{ \phi_p(\bx_1) \phi_p^*(\bx_2) } { \omega - \e{p} + i \eta \times \text{sgn} (\e{p} - \mu) },
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G(\bx_1,\bx_2 ; \omega) = \sum_p \frac{ \MO{p}(\bx_1) \MO{p}^*(\bx_2) } { \omega - \e{p} + i \eta \times \text{sgn} (\e{p} - \mu) },
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\end{equation}
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where $\mu$ is the chemical potential.
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The $\e{p}$'s in Eq.~\eqref{eq:G-Lehman} are quasiparticle energies (\ie, proper addition/removal energies) and the $\phi_p$'s are their associated one-body (spin)orbitals.
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The $\e{p}$'s in Eq.~\eqref{eq:G-Lehman} are quasiparticle energies (\ie, proper addition/removal energies) and the $\MO{p}$'s are their associated one-body (spin)orbitals.
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%where the $\eps_{p}$'s are proper addition/removal energies such that
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%\begin{equation}
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% e^{i \hH \tau} \ha_p^{\dagger} \ket{N} = e^{ i (E_0^N + \e{p} ) \tau } \ha_p^{\dagger} \ket{N},
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@ -379,12 +380,12 @@ The $\e{p}$'s in Eq.~\eqref{eq:G-Lehman} are quasiparticle energies (\ie, proper
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%$\hH$ being the exact many-body Hamiltonian.
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In the following, $i$ and $j$ are occupied orbitals, $a$ and $b$ are unoccupied orbitals, while $p$, $q$, $r$, and $s$ indicate arbitrary orbitals.
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%\titou{namely $GW$ quasiparticle energies and input Hartree-Fock molecular orbitals in the present study. (T2: shall we really mention this here?)}
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Projecting the Fourier component $L_0(\bx_1,4;\bx_{1'},3; \omega_1 = \Oms )$ onto $\phi_a^*(\bx_1) \phi_i(\bx_{1'})$ yields
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Projecting the Fourier component $L_0(\bx_1,4;\bx_{1'},3; \omega_1 = \Oms )$ onto $\MO{a}^*(\bx_1) \MO{i}(\bx_{1'})$ yields
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\begin{multline}
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\iint d\bx_1 d\bx_{1'} \; \phi_a^*(\bx_1) \phi_i(\bx_{1'}) L_0(\bx_1,4;\bx_{1'},3; \Oms)
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\iint d\bx_1 d\bx_{1'} \, \MO{a}^*(\bx_1) \MO{i}(\bx_{1'}) L_0(\bx_1,4;\bx_{1'},3; \Oms)
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\\
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=
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\frac{ \phi_a^*(\bx_3) \phi_i(\bx_4) e^{i \Oms t^{34} }} { \Oms - ( \e{a} - \e{i} ) + i \eta }
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\frac{ \MO{a}^*(\bx_3) \MO{i}(\bx_4) e^{i \Oms t^{34} }} { \Oms - ( \e{a} - \e{i} ) + i \eta }
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\qty[ \theta( \tau_{34} ) e^{i ( \e{i} + \hOms) \tau_{34} } + \theta( - \tau_{34} ) e^{i (\e{a} - \hOms \tau_{34}) } ].
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\end{multline}
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% and $(i,j)$/$(a,b)$ index occupied/virtual orbitals, respectively.
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@ -395,7 +396,7 @@ For example, we have
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\begin{multline}
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\mel{N}{T [\hpsi(6) \hpsi^{\dagger}(5)] }{N,s}
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\\
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= - \qty( e^{ -i \Omega_s \tau^{56} } ) \sum_{pq} \phi_p(\bx_6) \phi_q^*(\bx_5)
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= - \qty( e^{ -i \Omega_s \tau^{56} } ) \sum_{pq} \MO{p}(\bx_6) \MO{q}^*(\bx_5)
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\mel{N}{\ha_q^{\dagger} \ha_p}{N,s}
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\\
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\times \qty[ \theta( \tau_{56} ) e^{- i ( \e{p} - \hOms ) \tau_{56} } + \theta( - \tau_{56} ) e^{ - i ( \e{q} + \hOms) \tau_{56} } ]
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@ -419,12 +420,12 @@ The $GW$ quasiparticle energies $\eGW{p}$ are good approximations to the removal
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%Neglecting the $Y_{jb}^{s}$ weights leads to the Tamm-Dancoff approximation (TDA).
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%Working out similar expressions for $\mel{N}{T [\hpsi(5) \hpsi^{\dagger}(5)] }{N,s}$ and $\mel{N}{T [\hpsi(\bx_1) \hpsi^{\dagger}(\bx_{1'})] }{N,s}$,
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Substituting Eq.~\eqref{eq:Xi_GW} into Eq.~\eqref{eq:BSE_2}, working out similar expressions for the remaining terms, and projecting onto $\phi_a^*(\bx_1) \phi_i(\bx_{1'})$, one gets after a few tedious manipulations (see {\SI}) the dynamical BSE (dBSE):
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Substituting Eq.~\eqref{eq:Xi_GW} into Eq.~\eqref{eq:BSE_2}, working out similar expressions for the remaining terms, and projecting onto $\MO{a}^*(\bx_1) \MO{i}(\bx_{1'})$, one gets after a few tedious manipulations (see {\SI}) the dynamical BSE (dBSE):
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\begin{equation} \label{eq:BSE-final}
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\begin{split}
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( \eGW{a} - \eGW{i} - \Oms ) X_{ia}^{s}
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& + \sum_{jb} \qty[ (ia|jb) - \widetilde{W}_{ij,ab}(\Oms) ] X_{jb}^{s} \\
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& + \sum_{jb} \qty[ (ia|bj) - \widetilde{W}_{ib,aj}(\Oms) ] Y_{jb}^{s}
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& + \sum_{jb} \qty[ \ERI{ia}{jb} - \widetilde{W}_{ij,ab}(\Oms) ] X_{jb}^{s} \\
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& + \sum_{jb} \qty[ \ERI{ia}{bj} - \widetilde{W}_{ib,aj}(\Oms) ] Y_{jb}^{s}
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= 0,
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\end{split}
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\end{equation}
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@ -432,9 +433,9 @@ with $X_{jb}^{s} = \mel{N}{\ha_j^{\dagger} \ha_b}{N,s}$ and $Y_{jb}^{s} = \mel{N
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Neglecting the term $Y_{jb}^{s}$ in the dBSE, which is much smaller than $X_{jb}^{s}$, leads to the well-known Tamm-Dancoff approximation (TDA).
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In Eq.~\eqref{eq:BSE-final},
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\begin{equation}
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(pq|rs) = \iint d\br d\br' \, \phi_p^*(\br) \phi_q(\br) v(\br -\br') \phi_r^*(\br') \phi_s(\br'),
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\ERI{pq}{rs} = \iint d\br d\br' \, \MO{p}^*(\br) \MO{q}(\br) v(\br -\br') \MO{r}^*(\br') \MO{s}(\br'),
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\end{equation}
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are the bare two-electron integrals, $\phi_p(\br)$ is a spatial orbital, and
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are the bare two-electron integrals in the spatial orbital basis $\lbrace \MO{p}(\br{}) \rbrace$, and
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\begin{multline}
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\widetilde{W}_{ij,ab}(\Oms)
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= \frac{ i }{ 2 \pi} \int d\omega \; e^{-i \omega 0^+ } W_{ij,ab}(\omega)
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@ -444,124 +445,26 @@ are the bare two-electron integrals, $\phi_p(\br)$ is a spatial orbital, and
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is an effective dynamically-screened Coulomb potential, \cite{Romaniello_2009b} where $\Om{pq}{s} = \Oms - ( \eGW{q} - \eGW{p} )$ and
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\begin{equation}
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W_{pq,rs}({\omega})
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= \iint d\br d\br' \, \phi_p(\br) \phi_q^*(\br) W(\br ,\br'; \omega) \phi_r^*(\br') \phi_s(\br').
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= \iint d\br d\br' \, \MO{p}(\br) \MO{q}^*(\br) W(\br ,\br'; \omega) \MO{r}^*(\br') \MO{s}(\br').
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\end{equation}
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\xavier{A second coupled equation for the $(X_{ia}^{s}, Y_{ia}^{s} )$ vector can be obtained by projecting now onto the $\mel{N}{T \hpsi(\bx_1) \hpsi^{\dagger}(\bx_{1'})}{N,s}$ left-hand side and right-hand-side of the BSE, leading to : }
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\titou{T2: I propose to move what's below in the next section. What do you think Xavier?}
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In the present study, we consider the exact spectral representation of $W(\omega)$ at the RPA level, which reads
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In the present study, we consider the exact spectral representation of $W(\omega)$ at the random-phase approximation (RPA) level, which reads
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\begin{multline}
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\label{eq:W}
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W_{ij,ab}(\omega)
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= (ij|ab) + 2 \sum_m^{OV} [ij|m] [ab|m]
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= \ERI{ij}{ab} + 2 \sum_m \sERI{ij}{m} \sERI{ab}{m}
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\\
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\times \qty[ \frac{1}{ \omega-\Om{m}{\RPA} + i\eta } - \frac{1}{ \omega + \Om{m}{\RPA} - i\eta } ]
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\end{multline}
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where
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\begin{equation}
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\label{eq:sERI}
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\sERI{pq}{m} = \sum_i^{\Nocc} \sum_a^{\Nvir} \ERI{pq}{ia} (\bX{m}{\RPA} + \bY{m}{\RPA})_{ia}
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\sERI{pq}{m} = \sum_{ia} \ERI{pq}{ia} (\bX{m}{\RPA} + \bY{m}{\RPA})_{ia}
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\end{equation}
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are the spectral weights.
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Because $\Om{m}{\RPA} > 0$, we have
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\begin{multline}
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\widetilde{W}_{ij,ab}( \Oms )
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= (ij|ab) + 2 \sum_m^{OV} [ij|m] [ab|m]
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\\
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\times \qty( \frac{1}{\Om{ib}{s} - \Om{m}{\RPA} + i\eta} + \frac{1}{\Om{ja}{s} - \Om{m}{\RPA} + i\eta} )
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\end{multline}
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\titou{Due to excitonic effects, the lowest BSE excitation energy, ${\Omega}_1$, stands lower than the lowest RPA excitation energy, $\Omega_m^{RPA}$, so that
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e.g. $( \Omega_{ib}^{s} - \Omega_m^{RPA} )$ is strictly negative and $\widetilde{W}_{ij,ab}( \Oms )$ presents no resonances.
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Further, $\Omega_{ib}^{s}$ and $\Omega_{ja}^{s}$ are necessarily negative for in-gap low lying BSE excitations, such that e.g.
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$$
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\abs{ \frac{1}{\Omega_{ib}^{s} - \Omega_m^{RPA}} } < \frac{1}{ \Omega_m^{RPA}}
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$$
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This leads to reduced electron-hole screening, namely larger electron-hole stabilising binding energy, as compared to the standard adiabatic BSE, leading to smaller (red-shifted) excitation energies. }
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%In order to compute the neutral (optical) excitations of the system and their associated oscillator strengths, the BSE expresses the two-body propagator \cite{Strinati_1988, Martin_2016}
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%\begin{multline}
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%\label{eq:BSE}
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% \LBSE{}(1,2,1',2') = \LBSE{0}(1,2,1',2')
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% \\
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% + \int d3 d4 d5 d6 \LBSE{0}(1,4,1',3) \XiBSE{}(3,5,4,6) \LBSE{}(6,2,5,2')
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%\end{multline}
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%as the linear response of the one-body Green's function $\G{}$ with respect to a general non-local external potential
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%\begin{equation}
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% \XiBSE{}(3,5,4,6) = i \fdv{[\vc{\Ha}(3) \delta(3,4) + \Sig{\xc}(3,4)]}{\G{}(6,5)},
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%\end{equation}
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%which takes into account the self-consistent variation of the Hartree potential
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%\begin{equation}
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% \vc{\Ha}(1) = - i \int d2 \vc{}(2) \G{}(2,2^+),
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%\end{equation}
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%(where $\vc{}$ is the bare Coulomb operator) and the exchange-correlation self-energy $\Sig{\xc}$.
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%In Eq.~\eqref{eq:BSE}, $\LBSE{0}(1,2,1',2') = - i \G{}(1,2')\G{}(2,1')$, and $(1)=(\br{1},\sigma_1,t_1)$ is a composite index gathering space, spin and time variables.
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%In the $GW$ approximation, \cite{Hedin_1965,Aryasetiawan_1998,Onida_2002,Martin_2016,Reining_2017} we have
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%\begin{equation}
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% \SigGW{\xc}(1,2) = i \G{}(1,2) \W{}{}(1^+,2),
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%\end{equation}
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%where $\W{}{}$ is the screened Coulomb operator, and hence the BSE reduces to
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%\begin{equation}
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% \XiBSE{}(3,5,4,6) = \delta(3,4) \delta(5,6) \vc{}(3,6) - \delta(3,6) \delta(4,5) \W{}{}(3,4),
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%\end{equation}
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%where, as commonly done, we have neglected the term $\delta \W{}{}/\delta \G{}$ in the functional derivative of the self-energy. \cite{Hanke_1980,Strinati_1984,Strinati_1982}
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%Finally, the static approximation is enforced, \ie, $\W{}{}(1,2) = \W{}{}(\{\br{1}, \sigma_1, t_1\},\{\br{2}, \sigma_2, t_2\}) \delta(t_1-t_2)$, which corresponds to restricting $\W{}{}$ to its static limit, \ie, $\W{}{}(1,2) = \W{}{}(\{\br{1},\sigma_1\},\{\br{2},\sigma_2\}; \omega=0)$.
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%================================
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\subsection{Perturbative dynamical correction}
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%=================================
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For a closed-shell system in a finite basis, to compute the BSE excitation energies, one must solve the following (non-linear) dynamical (\ie, frequency-dependent) response problem \cite{Strinati_1988}
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\begin{equation}
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\label{eq:LR-dyn}
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\begin{pmatrix}
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\bA{}(\omega) & \bB{}(\omega) \\
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-\bB{}(\titou{-}\omega) & -\bA{}(\titou{-}\omega) \\
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\end{pmatrix}
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\cdot
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\begin{pmatrix}
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\bX{m}{}(\omega) \\
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\bY{m}{}(\omega) \\
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\end{pmatrix}
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=
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\omega
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\begin{pmatrix}
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\bX{m}{}(\omega) \\
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\bY{m}{}(\omega) \\
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\end{pmatrix},
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\end{equation}
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where the dynamical matrices $\bA{}(\omega)$ and $\bB{}(\omega)$ are of size $\Nocc \Nvir \times \Nocc \Nvir$, where $\Nocc$ and $\Nvir$ are the number of occupied and virtual orbitals (\ie, $\Norb = \Nocc + \Nvir$ is the total number of spatial orbitals), respectively, and $\bX{m}{}(\omega)$, and $\bY{m}{}(\omega)$ are (eigen)vectors of length $\Nocc \Nvir$.
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In the following, the index $m$ labels the $\Nocc \Nvir$ single excitations, $i$ and $j$ are occupied orbitals, $a$ and $b$ are unoccupied orbitals, while $p$, $q$, $r$, and $s$ indicate arbitrary orbitals.
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Note that, due to its non-linear nature, Eq.~\eqref{eq:LR-dyn} may provide more than one solution for each value of $m$. \cite{Romaniello_2009b,Sangalli_2011,Martin_2016}
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The BSE matrix elements read
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\begin{subequations}
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\begin{align}
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\label{eq:BSE-Adyn}
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\A{ia,jb}{}(\omega) & = \delta_{ij} \delta_{ab} \eGW{ia} + 2 \sigma \ERI{ia}{jb} - \W{ij,ab}{}(\omega),
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\\
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\label{eq:BSE-Bdyn}
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\B{ia,jb}{}(\omega) & = 2 \sigma \ERI{ia}{bj} - \W{ib,aj}{}(\omega),
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\end{align}
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\end{subequations}
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where $\eGW{ia} = \eGW{a} - \eGW{i}$ are occupied-to-virtual differences of $GW$ quasiparticle energies, $\sigma = 1 $ or $0$ for singlet and triplet excited states (respectively),
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\begin{equation}
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\ERI{pq}{rs} = \iint \frac{\MO{p}(\br{}) \MO{q}(\br{}) \MO{r}(\br{}') \MO{s}(\br{}')}{\abs*{\br{} - \br{}'}} \dbr{} \dbr{}'
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\end{equation}
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are the bare two-electron integrals in the molecular orbital basis $\lbrace \MO{p}(\br{}) \rbrace_{1 \le p \le \Norb}$, and the dynamically-screened Coulomb potential reads
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\begin{multline}
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\label{eq:W}
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\W{ij,ab}{}(\omega) = \ERI{ij}{ab} + 2 \sum_m^{\Nocc \Nvir} \sERI{ij}{m} \sERI{ab}{m}
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\\
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\times \qty(\frac{1}{\omega - \OmRPA{m}{} - \eGW{ib} + i \eta} + \frac{1}{\omega - \OmRPA{m}{} - \eGW{ja} + i \eta}),
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\end{multline}
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where $\eta$ is a positive infinitesimal, and
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\begin{equation}
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\label{eq:sERI}
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\sERI{pq}{m} = \sum_i^{\Nocc} \sum_a^{\Nvir} \ERI{pq}{ia} (\bX{m}{\RPA} + \bY{m}{\RPA})_{ia}
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\end{equation}
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are the spectral weights.
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In Eqs.~\eqref{eq:W} and \eqref{eq:sERI}, $\OmRPA{m}{}$ and $(\bX{m}{\RPA} + \bY{m}{\RPA})$ are direct (\ie, without exchange) RPA neutral excitations and their corresponding transition vectors computed by solving the (static) linear response problem
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In Eqs.~\eqref{eq:W} and \eqref{eq:sERI}, $\OmRPA{m}{}$ and $(\bX{m}{\RPA} + \bY{m}{\RPA})$ are RPA neutral excitations and their corresponding transition vectors computed by solving the (static) linear response problem
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\begin{equation}
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\label{eq:LR-RPA}
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\begin{pmatrix}
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@ -591,6 +494,69 @@ with
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\end{align}
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\end{subequations}
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where the $\e{p}$'s are taken as the HF orbital energies in the case of $G_0W_0$ or as the $GW$ quasiparticle energies in the case of self-consistent schemes such as ev$GW$.
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Because $\Om{m}{\RPA} > 0$, we have
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\begin{multline}
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\widetilde{W}_{ij,ab}( \Oms )
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= \ERI{ij}{ab} + 2 \sum_m^{OV} \sERI{ij}{m} \sERI{ab}{m}
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\\
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\times \qty( \frac{1}{\Om{ib}{s} - \Om{m}{\RPA} + i\eta} + \frac{1}{\Om{ja}{s} - \Om{m}{\RPA} + i\eta} )
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\end{multline}
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\titou{Due to excitonic effects, the lowest BSE excitation energy, ${\Omega}_1$, stands lower than the lowest RPA excitation energy, $\Omega_m^{RPA}$, so that
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e.g. $( \Omega_{ib}^{s} - \Omega_m^{RPA} )$ is strictly negative and $\widetilde{W}_{ij,ab}( \Oms )$ presents no resonances.
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Further, $\Omega_{ib}^{s}$ and $\Omega_{ja}^{s}$ are necessarily negative for in-gap low lying BSE excitations, such that e.g.
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$$
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\abs{ \frac{1}{\Omega_{ib}^{s} - \Omega_m^{RPA}} } < \frac{1}{ \Omega_m^{RPA}}
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$$
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This leads to reduced electron-hole screening, namely larger electron-hole stabilising binding energy, as compared to the standard adiabatic BSE, leading to smaller (red-shifted) excitation energies. }
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%================================
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\subsection{Perturbative dynamical correction}
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%=================================
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For a closed-shell system in a finite basis, to compute the BSE excitation energies, one must solve the following (non-linear) dynamical (\ie, frequency-dependent) response problem \cite{Strinati_1988}
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\begin{equation}
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\label{eq:LR-dyn}
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\begin{pmatrix}
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\bA{}(\omega) & \bB{}(\omega) \\
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-\bB{}(\titou{-}\omega) & -\bA{}(\titou{-}\omega) \\
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\end{pmatrix}
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\cdot
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\begin{pmatrix}
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\bX{m}{}(\omega) \\
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\bY{m}{}(\omega) \\
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\end{pmatrix}
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=
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\omega
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\begin{pmatrix}
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\bX{m}{}(\omega) \\
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\bY{m}{}(\omega) \\
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\end{pmatrix},
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\end{equation}
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where the dynamical matrices $\bA{}(\omega)$ and $\bB{}(\omega)$ are of size $\Nocc \Nvir \times \Nocc \Nvir$, where $\Nocc$ and $\Nvir$ are the number of occupied and virtual orbitals (\ie, $\Norb = \Nocc + \Nvir$ is the total number of spatial orbitals), respectively, and $\bX{m}{}(\omega)$, and $\bY{m}{}(\omega)$ are (eigen)vectors of length $\Nocc \Nvir$.
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In the following, the index $m$ labels the $\Nocc \Nvir$ single excitations, $i$ and $j$ are occupied orbitals, $a$ and $b$ are unoccupied orbitals, while $p$, $q$, $r$, and $s$ indicate arbitrary orbitals.
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Note that, due to its non-linear nature, Eq.~\eqref{eq:LR-dyn} may provide more than one solution for each value of $m$. \cite{Romaniello_2009b,Sangalli_2011,Martin_2016}
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The BSE matrix elements read
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\begin{subequations}
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\begin{align}
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\label{eq:BSE-Adyn}
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\A{ia,jb}{}(\omega) & = \delta_{ij} \delta_{ab} \eGW{ia} + 2 \sigma \ERI{ia}{jb} - \tW{ij,ab}{}(\omega),
|
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\\
|
||||
\label{eq:BSE-Bdyn}
|
||||
\B{ia,jb}{}(\omega) & = 2 \sigma \ERI{ia}{bj} - \tW{ib,aj}{}(\omega),
|
||||
\end{align}
|
||||
\end{subequations}
|
||||
where $\eGW{ia} = \eGW{a} - \eGW{i}$ are occupied-to-virtual differences of $GW$ quasiparticle energies, and $\sigma = 1 $ or $0$ for singlet and triplet excited states (respectively).
|
||||
%\begin{equation}
|
||||
% \ERI{pq}{rs} = \iint \frac{\MO{p}(\br{}) \MO{q}(\br{}) \MO{r}(\br{}') \MO{s}(\br{}')}{\abs*{\br{} - \br{}'}} \dbr{} \dbr{}'
|
||||
%\end{equation}
|
||||
%are the bare two-electron integrals in the molecular orbital basis $\lbrace \MO{p}(\br{}) \rbrace_{1 \le p \le \Norb}$, and the dynamically-screened Coulomb potential reads
|
||||
%\begin{multline}
|
||||
%\label{eq:W}
|
||||
% \W{ij,ab}{}(\omega) = \ERI{ij}{ab} + 2 \sum_m^{\Nocc \Nvir} \sERI{ij}{m} \sERI{ab}{m}
|
||||
% \\
|
||||
% \times \qty(\frac{1}{\omega - \OmRPA{m}{} - \eGW{ib} + i \eta} + \frac{1}{\omega - \OmRPA{m}{} - \eGW{ja} + i \eta}).
|
||||
%\end{multline}
|
||||
|
||||
Now, let us decompose, using basic perturbation theory, the non-linear eigenproblem \eqref{eq:LR-dyn} as a zeroth-order static (hence linear) reference and a first-order dynamic (hence non-linear) perturbation, such that
|
||||
\begin{multline}
|
||||
@ -625,16 +591,16 @@ and
|
||||
\begin{subequations}
|
||||
\begin{align}
|
||||
\label{eq:BSE-A1}
|
||||
\A{ia,jb}{(1)}(\omega) & = - \W{ij,ab}{}(\omega) + \W{ij,ab}{\text{stat}},
|
||||
\A{ia,jb}{(1)}(\omega) & = - \tW{ij,ab}{}(\omega) + \W{ij,ab}{\text{stat}},
|
||||
\\
|
||||
\label{eq:BSE-B1}
|
||||
\B{ia,jb}{(1)}(\omega) & = - \W{ib,aj}{}(\omega) + \W{ib,aj}{\text{stat}},
|
||||
\B{ia,jb}{(1)}(\omega) & = - \tW{ib,aj}{}(\omega) + \W{ib,aj}{\text{stat}},
|
||||
\end{align}
|
||||
\end{subequations}
|
||||
where we have defined the static version of the screened Coulomb potential
|
||||
\begin{equation}
|
||||
\label{eq:Wstat}
|
||||
\W{ij,ab}{\text{stat}} = \ERI{ij}{ab} - 4 \sum_m^{\Nocc \Nvir} \frac{\sERI{ij}{m} \sERI{ab}{m}}{\OmRPA{m}{} - i \eta}.
|
||||
\W{ij,ab}{\text{stat}} = W_{ij,ab}(\omega = 0) = \ERI{ij}{ab} - 4 \sum_m^{\Nocc \Nvir} \frac{\sERI{ij}{m} \sERI{ab}{m}}{\OmRPA{m}{} - i \eta}.
|
||||
\end{equation}
|
||||
According to perturbation theory, the $m$th BSE excitation energy and its corresponding eigenvector can then decomposed as
|
||||
\begin{subequations}
|
||||
|
||||
Loading…
Reference in New Issue
Block a user