diff --git a/Manuscript/G2-srDFT.bib b/Manuscript/G2-srDFT.bib index 6391149..897ed63 100644 --- a/Manuscript/G2-srDFT.bib +++ b/Manuscript/G2-srDFT.bib @@ -11997,3 +11997,19 @@ Volume = {147}, Year = {2017}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4992127}} + +@article{GorSav-PRA-06, + title = {Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence}, + author = {Gori-Giorgi, Paola and Savin, Andreas}, + journal = {Phys. Rev. A}, + volume = {73}, + issue = {3}, + pages = {032506}, + numpages = {9}, + year = {2006}, + month = {Mar}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevA.73.032506}, + url = {https://link.aps.org/doi/10.1103/PhysRevA.73.032506} +} + diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 334a0ae..1e07e9a 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -88,7 +88,7 @@ % numbers \newcommand{\rnum}[0]{{\rm I\!R}} -\newcommand{\bfr}[1]{{\bf X}_{#1}} +\newcommand{\bfr}[1]{{\bf x}_{#1}} \newcommand{\bfrb}[1]{{\bf r}_{#1}} \newcommand{\dr}[1]{\text{d}\bfr{#1}} \newcommand{\rr}[2]{\bfr{#1}, \bfr{#2}} @@ -238,10 +238,10 @@ The basis-set correction investigated here proposes to use the RSDFT formalism t Here, we briefly explain the working equations and notations needed for this work, and the interested reader can find the detailed formal derivation of the theory in \onlinecite{GinPraFerAssSavTou-JCP-18}. \subsection{Correcting the basis set error of a general WFT model} -Consider a $N-$electron physical system described in an incomplete basis-set $\basis$ and for which we assume to have both the FCI density $\denfci$ and energy $\efci$. Assuming that $\denfci$ is a good approximation of the \textit{exact} ground state density, according to equation (15) of \onlinecite{GinPraFerAssSavTou-JCP-18}, one can approximate the exact ground state energy $E_0$ as +Consider a $N-$electron physical system described in an incomplete basis-set $\basis$ and for which we assume to have both the FCI density $\denfci$ and energy $\efci$. Assuming that $\denfci$ is a good approximation of the \textit{exact} ground state density, according to equation (15) of \onlinecite{GinPraFerAssSavTou-JCP-18}, one can approximate the exact ground state energy $E$ as \begin{equation} \label{eq:e0basis} - E_0 \approx \efci + \efuncbasisfci + E \approx \efci + \efuncbasisfci \end{equation} where $\efuncbasis$ is the complementary density functional defined in equation (8) of \onlinecite{GinPraFerAssSavTou-JCP-18} \begin{equation} @@ -262,7 +262,7 @@ An important aspect of such a theory is that, in the limit of a complete basis s which implies that the exact ground state energy coincides with the FCI energy in complete basis set (which we refer as $\efcicomplete$) \begin{equation} \label{eq:limitfunc} - \lim_{\basis \rightarrow \infty} \efci + \efuncbasisfci = \efcicomplete\,\,. + \lim_{\basis \rightarrow \infty} \efci + \efuncbasisfci = E \,\,. \end{equation} Here we propose to generalize such approach to a general WFT model, referred here as $\model$, projected in a basis set $\basis$ which must provides a density $\denmodel$ and an energy $\emodel$. @@ -468,9 +468,9 @@ To be able to approximate the complementary functional $\efuncbasis$ thanks to f More precisely, if we define the value of the interaction at coalescence as \begin{equation} \label{eq:def_wcoal} - \wbasiscoal{} = W_{\psibasis}(\bfr{},\bar{{\bf X}}_{}). + \wbasiscoal{} = W_{\psibasis}(\bfr{},\bar{{\bf x}}_{}). \end{equation} -where $(\bfr{},\bar{{\bf X}}_{})$ means a couple of anti-parallel spins at the same point in $\bfrb{}$, +where $(\bfr{},\bar{{\bf x}}_{})$ means a couple of anti-parallel spins at the same point in $\bfrb{}$, we propose a fit for each point in $\rnum^3$ of $\wbasiscoal{ }$ with a long-range-like interaction: \begin{equation} \wbasiscoal{} = w^{\text{lr},\murpsi}(\bfrb{},\bfrb{}) @@ -592,7 +592,7 @@ where $n_{\uparrow}({\bf} r)$ and $ n_{\downarrow}({\bf} r)$ are, respectively, \label{eq:ueg_ontop} n^{(2)}_{\text{UEG}}(n_{\uparrow} , n_{\downarrow}) = 4\, n_{\uparrow} \, n_{\downarrow} \, g_0(n_{\uparrow},\, n_{\downarrow}) \end{equation} -and $g_0(n_{\uparrow} ,\, n_{\downarrow})$ is the correlation factor of the UEG whose parametrization can be found in \cite{ueg_ontop}. +and $g_0(n_{\uparrow} ,\, n_{\downarrow})$ is the correlation factor of the UEG whose parametrization can be found in equation (46) of \onlinecite{GorSav-PRA-06}. As the form in \eqref{eq:ecmd_large_mu} diverges for small values of $\mu$ as $1/\mu^3$, we follow the work proposed in \cite{FerGinTou-JCP-18} and interpolate between the large-$\mu$ limit and the $\mu = 0$ limit where the $\ecmubis$ reduces to the Kohn-Sham correlation functional (see equation \eqref{eq:small_mu_ecmd}), for which we take the PBE approximation as in \cite{FerGinTou-JCP-18}. More precisely, we propose the following expression for the