diff --git a/Manuscript/rsdft-cipsi-qmc.tex b/Manuscript/rsdft-cipsi-qmc.tex index 77268f2..d05eeb0 100644 --- a/Manuscript/rsdft-cipsi-qmc.tex +++ b/Manuscript/rsdft-cipsi-qmc.tex @@ -69,6 +69,7 @@ By combining density-functional theory (DFT) and wave function theory (WFT) via These compact trial wave functions are generated via the diagonalization of the RS-DFT Hamiltonian. In particular, we combine here short-range correlation functionals with selected configuration interaction (SCI). 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. +Having low energies does not mean that they are good for chemical properties. \titou{T2: work in progress.} \end{abstract} @@ -118,8 +119,8 @@ the FN-DMC energy associated with a given trial wave function is an upper bound to the exact energy, and the latter is recovered only when the nodes of the trial wave function coincide with the nodes of the exact wave function. -The polynomial scaling with the number of electrons and with the size -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} +The polynomial scaling of its computational cost with respect to the number of electrons and with the size +of the trial wave function makes the FN-DMC method particularly attractive.\cite{Nakano_2020,Scemama_2013,Needs_2020,Kim_2018,Kent_2020} In addition, the total energies obtained are usually far below those obtained with the FCI method in computationally tractable basis sets because the constraints imposed by the FN approximation