saving work
This commit is contained in:
parent
78448d8713
commit
994338fc0d
@ -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.
|
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).
|
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.
|
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.}
|
\titou{T2: work in progress.}
|
||||||
\end{abstract}
|
\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
|
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
|
nodes of the trial wave function coincide with the nodes of the exact
|
||||||
wave function.
|
wave function.
|
||||||
The polynomial scaling with the number of electrons and with the size
|
The polynomial scaling of its computational cost with respect to 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}
|
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
|
In addition, the total energies obtained are usually far below
|
||||||
those obtained with the FCI method in computationally tractable basis
|
those obtained with the FCI method in computationally tractable basis
|
||||||
sets because the constraints imposed by the FN approximation
|
sets because the constraints imposed by the FN approximation
|
||||||
|
Loading…
Reference in New Issue
Block a user