Minor changes

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Anthony Scemama 2020-08-22 19:46:52 +02:00
parent 2464e23651
commit 798384502e
1 changed files with 2 additions and 2 deletions

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@ -701,7 +701,7 @@ former can vary by about 10$\%$ in some regions.
In the high-density region of the \ce{O-H} bond, the value of the on-top
pair density obtained from $\Psi^J$ is superimposed with
$\Psi^{\mu=0.5}$, and at a large distance the on-top pair density of $\Psi^J$ is
the closest to $\mu=\infty$. The integrated on-top pair density
the closest to that of $\Psi^{\mu=\infty}$. The integrated on-top pair density
obtained with $\Psi^J$ is $\expval{P}=1.404$, which nestles between the values obtained at
$\mu=0.5$ and $\mu=1$~bohr$^{-1}$, consistently with the FN-DMC energies
and the overlap curve depicted in Fig.~\ref{fig:overlap}.
@ -723,7 +723,7 @@ Regarding now the transcorrelated Hamiltonian $e^{-J}He^J$, as pointed out by Te
the effective two-body interaction induced by the presence of a Jastrow factor
can be non-divergent when a proper two-body Jastrow factor $J_\text{ee}$ is chosen, \ie, the Jastrow factor must fulfill the so-called electron-electron cusp conditions. \cite{Kato_1957,Pack_1966}
There is therefore a clear parallel between $\hat{W}_{\text{ee}}^{\text{lr},\mu}$ in RS-DFT and $J_\text{ee}$ in FN-DMC.
Moreover, the one-body Jastrow term $J_\text{eN}$ ensures that the one-body density remain unchanged when the CI coefficients are re-optmized in the presence of $J_\text{ee}$.
Moreover, the one-body Jastrow term $J_\text{eN}$ ensures that the one-body density remains unchanged when the CI coefficients are re-optmized in the presence of $J_\text{ee}$.
There is then a second clear parallel between $\hat{\bar{V}}_{\text{Hxc}}^{\text{sr},\mu}[n]$ in RS-DFT and $J_\text{eN}$ in FN-DMC.
Thus, one can understand the similarity between the eigenfunctions of $H^\mu$ and the optimization of the Slater-Jastrow wave function:
they both deal with an effective non-divergent interaction but still