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BSEdyn.tex
18
BSEdyn.tex
@ -442,7 +442,7 @@ In Eq.~\eqref{eq:BSE-final},
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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 in the spatial orbital basis $\lbrace \MO{p}(\br{}) \rbrace$, and
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\begin{multline}
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\begin{multline} \label{eq:wtilde}
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\widetilde{W}_{ij,ab}(\Om{s}{})
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= \frac{ i }{ 2 \pi} \int d\omega \; e^{-i \omega 0^+ } W_{ij,ab}(\omega)
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\\
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@ -507,8 +507,8 @@ with
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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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The RPA matrices $\bA{\RPA}$ and $\bB{\RPA}$ in Eq.~\eqref{eq:LR-RPA} 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 $\bX{m}{}$, and $\bY{m}{}$ are (eigen)vectors of length $\Nocc \Nvir$.
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Because $\Om{m}{\RPA} > 0$, we have
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\begin{multline}
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The analysis of the poles of the integrand in Eq.~\eqref{eq:wtilde} yields
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\begin{multline}
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\widetilde{W}_{ij,ab}( \Om{s}{} )
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= \ERI{ij}{ab} + 2 \sum_m \sERI{ij}{m} \sERI{ab}{m}
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\\
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@ -527,8 +527,10 @@ For a closed-shell system in a finite basis, to compute the BSE excitation energ
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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{}(\Om{s}{}) & \bB{}(\Om{s}{}) \\
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-\bB{}(\titou{-}\Om{s}{}) & -\bA{}(\titou{-}\Om{s}{}) \\
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\bA{}(\Om{s}{}) & \bB{}(\Om{s}{})
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\\
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-\bB{}(\titou{-}\Om{s}{}) & -\bA{}(\titou{-}\Om{s}{})
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\\
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\end{pmatrix}
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\cdot
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\begin{pmatrix}
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@ -577,8 +579,10 @@ Now, let us decompose, using basic perturbation theory, the non-linear eigenprob
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\\
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=
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\begin{pmatrix}
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\bA{(0)} & \bB{(0)} \\
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-\bB{(0)} & -\bA{(0)} \\
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\bA{(0)} & \bB{(0)}
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\\
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-\bB{(0)} & -\bA{(0)}
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\\
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\end{pmatrix}
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+
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\begin{pmatrix}
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