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RSDFT-CIPSI-QMC
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saving work in spin part

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Pierre-Francois Loos 2020-08-18 15:59:50 +02:00
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Manuscript/rsdft-cipsi-qmc.tex
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@ -510,7 +510,7 @@ $\mu$, and compute the associated FN-DMC energy keeping fixed all the
parameters impacting the nodal surface, such as the CI coefficients and the molecular orbitals.
%======================================================
\subsection{Fixed-node energy of $\Psi^\mu$}
\subsection{Fixed-node energy of RS-DFT-CIPSI trial wave functions}
\label{sec:fndmc_mu}
%======================================================
From Table~\ref{tab:h2o-dmc} and Fig.~\ref{fig:h2o-dmc}, where we report the fixed-node energy of \ce{H2O} as a function of $\mu$ for various short-range density functionals and basis sets,
@ -547,7 +547,7 @@ The take-home message of this first numerical study is that RS-DFT trial wave fu
This is a key result of the present study.
%======================================================
\subsection{Link between RS-DFT and Jastrow factor}
\subsection{RS-DFT vs Jastrow factor}
\label{sec:rsdft-j}
%======================================================
The data presented in Sec.~\ref{sec:fndmc_mu} evidence that, in a finite basis, RS-DFT can provide
@ -1023,7 +1023,8 @@ An extremely important feature required to get accurate
atomization energies is size-consistency (or strict separability),
since the numbers of correlated electron pairs in the molecule and its isolated atoms
are different.
The energies computed within DFT are size-consistent, and
KS-DFT energies are size-consistent, and
\titou{because it is a mean-field method the convergence to the CBS limit
is relatively fast}. \cite{FraMusLupTou-JCP-15}
Hence, DFT methods are very well adapted to