Manu: minor changes in II A
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@ -353,7 +353,8 @@ auxiliary double-weight ensemble density reads
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\beq
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\n{}{\bw,\bxi}(\br{}) = \sum_{K\geq 0} \ew{K} \n{\Det{(K),\bxi}}{}(\br{}).
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\eeq
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Since, for given ensemble weights $\bw$ and $\bxi$, the ensemble densities $\n{}{\bxi,\bxi}$ and $\n{}{\bw,\bxi}$ are generated from the \textit{same} KS potential (which is unique up to a constant), it comes
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Since, for given ensemble weights $\bw$ and $\bxi$, the ensemble
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densities $\n{}{\bxi,\bxi}$ and $\n{}{\bw,\bxi}$ are obtained from the \textit{same} KS potential (which is unique up to a constant), it comes
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from the exact expression in Eq.~\eqref{eq:exact_ens_Hx} that
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\beq
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\E{Hx}{\bxi}[\n{}{\bxi,\bxi}] = \sum_{K \geq 0} \xi_K \mel*{\Det{(K),\bxi}}{\hWee}{\Det{(K),\bxi}},
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@ -402,7 +403,7 @@ we finally recover from Eqs.~\eqref{eq:KS_ens_density} and
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Note that, when $\bw=0$, the ensemble correlation functional reduces to the
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conventional (ground-state) correlation functional $E_{\rm c}[n]$. As a
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result, the regular KS-DFT expression is recovered from
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Eq.~\eqref{eq:exact_ener_level_dets} for the ground-state energy
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Eq.~\eqref{eq:exact_ener_level_dets} for the ground-state energy:
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\beq
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\E{}{(0)}=\mel*{\Det{(0)}}{\hH}{\Det{(0)}} +
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\E{c}{}[\n{\Det{(0)}}{}],
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@ -445,8 +446,8 @@ potential leaves the density-functional Hamiltonian $\hat{H}[n]$ (and
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therefore the individual energy levels) unchanged. As a result, in
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this context,
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the correlation derivative discontinuities induced by the
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excitation process~\cite{Levy_1995} will be fully described by the ensemble
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correlation derivatives [second term on the right-hand side of
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excitation process~\cite{Levy_1995} will be fully described by the
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correlation ensemble derivatives [second term on the right-hand side of
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Eq.~\eqref{eq:excited_ener_level_gs_lim}].
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%%%%%%%%%%%%%%%%
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