From 1b2c36416d1efa27448d229f73d3485b97eeb235 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 17 Apr 2019 16:27:37 +0200 Subject: [PATCH] Manus again --- Manuscript/G2-srDFT.tex | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 3698e87..29f2aec 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -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 \manu{correlation energy with multi determinantal reference (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 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\trashMG{, unless otherwise stated,} we will stick to this choice throughout the current study. +Hence, 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.