scemama/RSDFT-CIPSI-QMC
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Small fixes

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Anthony Scemama 2020-08-03 17:55:23 +02:00
parent a3298e82ec
commit 42fbf9ad8e
1 changed files with 12 additions and 4 deletions
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Manuscript/rsdft-cipsi-qmc.tex
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@ -18,6 +18,8 @@
\newcommand{\alert}[1]{\textcolor{red}{#1}}
\definecolor{darkgreen}{HTML}{009900}
\usepackage[normalem]{ulem}
\newcommand{\toto}[1]{\textcolor{blue}{#1}}
\newcommand{\trashAS}[1]{\textcolor{blue}{\sout{#1}}}
\newcommand{\titou}[1]{\textcolor{red}{#1}}
\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}}
\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}}
@ -102,8 +104,13 @@ sets because the constraints imposed by the FN approximation
are less severe than the constraints imposed by the finite-basis
approximation.
\titou{However, it is usually harder to control the FN error in DMC, and this might affect energy differences such as atomization energies.
Moreover, improving systematically the nodal surface of the trial wave function can be a tricky job as there is no variational principle for the nodes.}
However, it is usually harder to control the FN error in DMC, and this
might affect energy differences such as atomization energies.
Moreover, improving systematically the nodal surface of the trial wave
function can be a tricky job as \trashAS{there is no variational
principle for the nodes}\toto{the derivatives of the FN-DMC energy
with respect to the variational parameters of the wave function can't
be computed}.
The qualitative picture of the electronic structure of weakly
correlated systems, such as organic molecules near their equilibrium
@ -599,8 +606,9 @@ Ref.~\onlinecite{Scemama_2015}).
%\begin{squeezetable}
\begin{table}
\caption{FN-DMC energies (in hartree) of the fluorine atom and the dissociated fluorine
dimer, and size-consistency error. \titou{BASIS?}}
\caption{FN-DMC energies (in hartree) using the VDZ-BFD basis set
and pseudo-potential of the fluorine atom and the dissociated fluorine
dimer, and size-consistency error. }
\label{tab:size-cons}
\begin{ruledtabular}
\begin{tabular}{cccc}