changes in abstract

Manuscript/srDFT_SC.tex

@@ -251,14 +251,15 @@
 \newcommand{\PBEspin}{PBEspin}
 \newcommand{\PBEueg}{PBE-UEG-{$\tilde{\zeta}$}}
 
-\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
+\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique (UMR 7616), Sorbonne Universit\'e, CNRS, Paris, France}
-\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique, Universit\'e Pierre et Marie Curie, Sorbonne Universit\'e, CNRS, Paris, France}
 \newcommand{\ISCD}{Institut des Sciences du Calcul et des Donn\'ees, Sorbonne Universit\'e, Paris, France}
+\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
+\newcommand{\IUF}{Institut Universitaire de France, Paris, France}
 
 
 \begin{document}	
 
-\title{A density-based basis set correction for strong correlation}
+\title{A density-based basis-set correction for strong correlation}
 
 \author{Emmanuel Giner}
 \email{emmanuel.giner@lct.jussieu.fr}
@@ -274,16 +275,13 @@
 \author{Julien Toulouse}
 \email{toulouse@lct.jussieu.fr}
 \affiliation{\LCT}
+\affiliation{\IUF}
 
 
 \begin{abstract}
-The present work proposes an application and extension to strongly correlated systems of the recently proposed basis set correction based on density functional theory (DFT). 
+We extend to strongly correlated systems the recently introduced basis-set correction based on density-functional theory (DFT) [E. Giner \textit{et al.}, J. Chem. Phys. \textbf{149}, 194301 (2018)]. This basis-set correction relies on a mapping between wave-function calculations in a finite basis set and range-separated DFT (RSDFT) through the definition of an effective non-divergent interaction corresponding to the Coulomb electron-electron interaction projected in the finite basis set, allowing one to use RSDFT-type complementary functionals to recover the dominant part of the short-range correlation effects missing in a finite basis set. Using as test cases the potential energy curves of the H$_{10}$, C$_2$, N$_2$, O$_2$, and F$_2$ molecules up to the dissociation limit, we systematically explore different approximations for the complementary functionals which are suited to describe strong-correlation regimes and which fulfill two very desirable properties: $S_z$ invariance and size consistency. Specifically, we investigate the dependence of the functionals on different flavours of on-top pair densities and spin polarizations. An important result is that the explicit dependence on the on-top pair density allows one to completely remove the dependence on any form of spin polarization without any significant loss of accuracy. 
-We study the potential energy surfaces (PES) of the H$_{10}$, C$_2$, N$_2$, O$_2$ and F$_2$ molecules up to full dissociation limit in increasing basis sets at near full configuration interaction (FCI) level with and without the present basis set correction. 
+In the general context of multiconfigurational DFT, this finding shows that one can avoid the effective spin polarization whose mathematical definition is rather \textit{ad hoc} and which can become complex valued. Quantitatively, we show that the basis-set correction reaches chemical accuracy on atomization energies with triple-zeta quality basis sets for most of the systems studied. Also, the present basis-set correction provides smooth curves along the whole potential energy curves.
-Such basis set correction relies on a mapping between range-separated DFT (RSDFT) and wave function calculations in a finite basis set through the definition of an effective non-divergent interaction mimicking the coulomb operator projected in a finite basis set. From that mapping, RSDFT-types functionals are used to recover the dominant part of the short-range correlation effects  missing in a finite basis set. 
+%We study the potential energy surfaces (PES) of the H$_{10}$, C$_2$, N$_2$, O$_2$, and F$_2$ molecules up to the dissociation limit using increasing basis sets at near full configuration interaction (FCI) level with and without the present basis-set correction. 
-The scope of the present work is to develop new approximations for the complementary functionals which are suited to describe strong correlation regimes and which fulfill two very desirable properties: $S_z$ invariance and size extensivity. 
-In that context, we investigate the dependence of the functionals on different flavours of on-top pair densities and spin-polarizations. An important result is that the explicit dependence on the on-top pair density allows one to completely remove the dependence on any form of spin-polarization without any significant loss of accuracy. 
-In the general context of multi-configurational DFT, such findings show that one can avoid the effective spin polarization whose mathematical definition is rather \textit{ad hoc} and which can become complex valued. 
- Quantitatively, we show that the basis set correction allows chemical accuracy on atomization energies in a triple-zeta quality for most of the systems studied. Also, the present basis set correction provides smooth curves all along the PES. 
 \end{abstract}
 
 \maketitle