loos/srDFT_G2
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final poush

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Emmanuel Giner 2019-04-24 10:10:04 +02:00
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Manuscript/G2-srDFT.tex
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@ -378,7 +378,7 @@ with
and the corresponding FC range-separation function $\rsmuFC{}{\Bas}(\br{}) = (\sqrt{\pi}/2) \WFC{}{\Bas}(\br{},\br{})$. and the corresponding FC range-separation function $\rsmuFC{}{\Bas}(\br{}) = (\sqrt{\pi}/2) \WFC{}{\Bas}(\br{},\br{})$.
It is noteworthy that, within the present definition, $\WFC{}{\Bas}(\br{1},\br{2})$ still tends to the regular Coulomb interaction as $\Bas \to \infty$. It is noteworthy that, within the present definition, $\WFC{}{\Bas}(\br{1},\br{2})$ still tends to the regular Coulomb interaction as $\Bas \to \infty$.
Defining $\nFC{\modZ}{\Bas}$ as the FC (i.e.~valence-only) one-electron density obtained with a method $\modZ$ in $\Bas$, the FC contribution of the complementary functional is then approximated by $\bE{\LDA}{\Bas}[\nFC{\modZ}{\Bas},\rsmuFC{}{\Bas}]$ or $\bE{\PBE}{\Bas}[\nFC{\modZ}{\Bas},\rsmuFC{}{\Bas}]$. Defining $\nFC{\modZ}{\Bas}$ \manu{and $\tilde{s}_{\modZ}^{\Bas}$} as the FC (i.e.~valence-only) one-electron density \manu{and reduced gradient, respectively,} obtained with a method $\modZ$ in $\Bas$, the FC contribution of the complementary functional is then approximated by $\bE{\LDA}{\Bas}[\nFC{\modZ}{\Bas},\rsmuFC{}{\Bas}]$ or $\bE{\PBE}{\Bas}[\nFC{\modZ}{\Bas},\manu{\tilde{s}_{\modZ}^{\Bas}},\rsmuFC{}{\Bas}]$.
%================================================================= %=================================================================
%\subsection{Computational considerations} %\subsection{Computational considerations}