scemama/RSDFT-CIPSI-QMC
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done with intro for now

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Pierre-Francois Loos 2020-08-17 10:26:36 +02:00
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Manuscript/rsdft-cipsi-qmc.tex
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@ -180,7 +180,7 @@ improved.\cite{Caffarel_2016}
Note that, as discussed in Ref.~\onlinecite{Caffarel_2016_2}, there is no mathematical guarantee that increasing the size of the one-electron basis lowers the FN-DMC energy, because the variational principle does not explicitly optimize the nodal surface, nor the FN-DMC energy.
However, in all applications performed so far, \cite{Giner_2013,Scemama_2014,Scemama_2016,Giner_2015,Caffarel_2016,Scemama_2018,Scemama_2018b,Scemama_2019} a systematic decrease of the FN-DMC energy has been observed whenever the SCI trial wave function is improved variationally upon enlargement of the basis set.
The technique relying on SCI multi-determinant trial wave function described above has the advantage of using near-FCI quality nodes in a given basis
The technique relying on SCI multi-determinant trial wave functions described above has the advantage of using near-FCI quality nodes in a given basis
set, which is perfectly well defined and therefore makes the calculations systematically improvable and reproducible in a
black-box way without needing any QMC expertise.
Nevertheless, this procedure cannot be applied to large systems because of the