scemama/RSDFT-CIPSI-QMC
2
1
Fork 0
Code Issues Pull Requests Releases Wiki Activity

OK intro

Browse Source
This commit is contained in:
Anthony Scemama 2020-08-17 12:29:33 +02:00
parent 299b0c07ab
commit e9197ae4ca
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
Manuscript/rsdft-cipsi-qmc.tex
View File

@ -113,8 +113,8 @@ Present-day DFT calculations are almost exclusively done within the so-called Ko
transfers the complexity of the many-body problem to the exchange-correlation (xc) functional thanks to a judicious mapping between a non-interacting reference system and its interacting analog which both have exactly the same one-electron density.
KS-DFT \cite{Hohenberg_1964,Kohn_1965} is now the workhorse of electronic structure calculations for atoms, molecules and solids thanks to its very favorable accuracy/cost ratio. \cite{ParrBook}
As compared to WFT, DFT has the indisputable advantage of converging much faster with respect to the size of the basis set. \cite{FraMusLupTou-JCP-15,Loos_2019d,Giner_2020}
\titou{However, there is no systematic way of refining the approximation of the unknown exact xc functional, and therefore in practice
one faces the unsettling choice of the \emph{approximate} xc functional. \cite{Becke_2014}}
However, there is no systematic way of refining the approximation of the unknown exact xc functional, and therefore in practice
one faces the unsettling choice of the \emph{approximate} xc functional. \cite{Becke_2014}
Moreover, because of the approximate nature of the xc functional, although the resolution of the KS equations is variational, the resulting KS energy does not have such property.
Diffusion Monte Carlo (DMC), which belongs to the family of stochastic methods, is yet another numerical scheme to obtain