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@ 366,7 +366,7 @@ energy is obtained as


E_0= \mel{\Psi^{\mu}}{\hat{T}+\hat{W}_\text{{ee}}^{\text{lr},\mu}+\hat{V}_{\text{ne}}}{\Psi^{\mu}}+\bar{E}^{\text{sr},\mu}_{\text{Hxc}}[n_{\Psi^\mu}].


\end{equation}




Note that for $\mu=0$ the longrange interaction vanishes, \ie,


Note that, for $\mu=0$, the longrange interaction vanishes, \ie,


$w_{\text{ee}}^{\text{lr},\mu=0}(r) = 0$, and thus RSDFT reduces to standard


KSDFT and $\Psi^\mu$ is the KS determinant. For $\mu = \infty$, the longrange


interaction becomes the standard Coulomb interaction, \ie,


@ 404,7 +404,7 @@ In the outer (macroiteration) loop (red), at the $k$th iteration, a CIPSI selec


to obtain $\Psi^{\mu\,(k)}$ with the RSDFT Hamiltonian $\hat{H}^{\mu\,(k)}$


parameterized using the current oneelectron density $n^{(k)}$.


At each iteration, the number of determinants in $\Psi^{\mu\,(k)}$ increases.


One exits the outer loop when the absolute energy difference between two successive macroiterations $\Delta E^{(k)}$ is below a threshold $\tau_1$ that has been set to $10^{3}$ \hartree{} in the present study which is consistent with the CIPSI threshold (see Sec.~\ref{sec:compdetails}).


One exits the outer loop when the absolute energy difference between two successive macroiterations $\Delta E^{(k)}$ is below a threshold $\tau_1$ that has been set to $10^{3}$ \hartree{} in the present study and which is consistent with the CIPSI threshold (see Sec.~\ref{sec:compdetails}).


An inner (microiteration) loop (blue) is introduced to accelerate the


convergence of the selfconsistent calculation, in which the set of


determinants in $\Psi^{\mu\,(k,l)}$ is kept fixed, and only the diagonalization of


@ 453,7 +453,7 @@ QMC calculations have been performed with \textit{QMC=Chem},\cite{Scemama_2013}


in the determinant localization approximation (DLA),\cite{Zen_2019}


where only the determinantal component of the trial wave


function is present in the expression of the wave function on which


the pseudopotential is localized. Hence, in the DLA the fixednode


the pseudopotential is localized. Hence, in the DLA, the fixednode


energy is independent of the Jastrow factor, as in allelectron


calculations. Simple Jastrow factors were used to reduce the


fluctuations of the local energy (see Sec.~\ref{sec:rsdftj} for their explicit expression).



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