Merge branch 'master' of git.irsamc.ups-tlse.fr:scemama/RSDFT-CIPSI-QMC
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@ -73,6 +73,7 @@ By combining density-functional theory (DFT) and wave function theory (WFT) via
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These compact trial wave functions are generated via the diagonalization of the RS-DFT Hamiltonian.
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In particular, we combine here short-range correlation functionals with selected configuration interaction (SCI).
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As the WFT method is relieved from describing the short-range part of the correlation hole around the electron-electron coalescence points, the number of determinants in the trial wave function required to reach a given accuracy is significantly reduced as compared to a conventional SCI calculation.
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Having low energies does not mean that they are good for chemical properties.
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\titou{T2: work in progress.}
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\end{abstract}
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@ -122,8 +123,8 @@ the FN-DMC energy associated with a given trial wave function is an upper
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bound to the exact energy, and the latter is recovered only when the
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nodes of the trial wave function coincide with the nodes of the exact
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wave function.
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The polynomial scaling with the number of electrons and with the size
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of {\manu{in what sense is it polynomial?}the trial wave function makes the FN-DMC method particularly attractive.\cite{Nakano_2020,Scemama_2013,Needs_2020,Kim_2018,Kent_2020}
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The polynomial scaling of its computational cost with respect to the number of electrons and with the size
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of the trial wave function makes the FN-DMC method particularly attractive.\cite{Nakano_2020,Scemama_2013,Needs_2020,Kim_2018,Kent_2020}
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In addition, the total energies obtained are usually far below
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those obtained with the FCI method in computationally tractable basis
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sets because the constraints imposed by the FN approximation
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