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Emmanuel Giner 2019-04-17 16:09:57 +02:00
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Manuscript/G2-srDFT.tex
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@ -298,7 +298,7 @@ coincides with the effective interaction at coalescence, i.e.~$\w{}{\lr,\rsmu{\B
%\subsection{Short-range correlation functionals}
%=================================================================
Once $\rsmu{\Bas}{}(\br{})$ is defined, it can be used within RS-DFT functionals to approximate $\bE{}{\Bas}[\n{}{}]$.
As in Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18}, we consider here a specific class of short-range correlation functionals known as ECMD whose general definition reads \cite{TouGorSav-TCA-05}
As in Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18}, we consider here a specific class of short-range correlation functionals known as \manu{correlation energy with multi determinantal reference (ECMD)} whose general definition reads \cite{TouGorSav-TCA-05}
\begin{multline}
\label{eq:ec_md_mu}
\bE{}{\sr}[\n{}{}(\br{}),\rsmu{}{}]
@ -414,7 +414,7 @@ Defining $\n{\modZ}{\FC}$ as the FC (i.e.~valence-only) one-electron density obt
The most computationally intensive task of the present approach is the evaluation of $\W{\Bas}{}(\br{})$ [see Eq.~\eqref{eq:wcoal}] at each quadrature grid point.
Yet embarrassingly parallel, this step scales, in the general case (i.e.~$\wf{}{\Bas}$ is a determinant expansion), as $\Ng \Nb^4$ (where $\Nb$ is the number of basis functions in $\Bas$) but is reduced to $\order*{ \Ng \Ne^2 \Nb^2}$ when $\wf{}{\Bas}$ is a single Slater determinant.
As shown in Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18}, this choice for $\wf{}{\Bas}$ already provides, for weakly correlated systems, a quantitative representation of the incompleteness of $\Bas$.
Hence, unless otherwise stated, we will stick to this choice throughout the current study.
Hence\trashMG{, unless otherwise stated,} we will stick to this choice throughout the current study.
In our current implementation, the computational bottleneck is the four-index transformation to get the two-electron integrals in the MO basis which appear in Eqs.~\eqref{eq:n2basis} and \eqref{eq:fbasis}.
Nevertheless, this step usually has to be performed for most correlated WFT calculations.
Modern integral decomposition techniques (such as density fitting \cite{Whi-JCP-73}) or atomic-orbital-based algorithms could be employed to significantly speed up this step.