done with sec III

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Pierre-Francois Loos 2020-08-17 18:37:29 +02:00
parent 885a5d6d36
commit 7d59570047

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@ -445,14 +445,14 @@ has been set to $\EPT < 10^{-3}$ \hartree{} or $ \Ndet > 10^7$.
All the wave functions are eigenfunctions of the $\Hat{S}^2$ spin operator, as
described in Ref.~\onlinecite{Applencourt_2018}.
Quantum Monte Carlo calculations were made with QMC=Chem,\cite{Scemama_2013}
QMC calculations have been performed with 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 fixed-node
energy is independent of the Jastrow factor, as in all-electron
calculations. Simple Jastrow factors were used to reduce the
fluctuations of the local energy.
fluctuations of the local energy (see Sec.~\ref{sec:rsdft-j} for their explicit expression).
The FN-DMC simulations are performed with all-electron moves using the
stochastic reconfiguration algorithm developed by Assaraf \textit{et al.},
\cite{Assaraf_2000} with a time step of $5 \times 10^{-4}$ a.u.