OK up to results
This commit is contained in:
parent
76eda361d5
commit
a6df161145
@ -366,7 +366,7 @@ energy is obtained as
|
||||
E_0= \mel{\Psi^{\mu}}{\hat{T}+\hat{W}_\text{{ee}}^{\text{lr},\mu}+\hat{V}_{\text{ne}}}{\Psi^{\mu}}+\bar{E}^{\text{sr},\mu}_{\text{Hxc}}[n_{\Psi^\mu}].
|
||||
\end{equation}
|
||||
|
||||
Note that for $\mu=0$ the long-range interaction vanishes, \ie,
|
||||
Note that, for $\mu=0$, the long-range interaction vanishes, \ie,
|
||||
$w_{\text{ee}}^{\text{lr},\mu=0}(r) = 0$, and thus RS-DFT reduces to standard
|
||||
KS-DFT and $\Psi^\mu$ is the KS determinant. For $\mu = \infty$, the long-range
|
||||
interaction becomes the standard Coulomb interaction, \ie,
|
||||
@ -404,7 +404,7 @@ In the outer (macro-iteration) loop (red), at the $k$th iteration, a CIPSI selec
|
||||
to obtain $\Psi^{\mu\,(k)}$ with the RS-DFT Hamiltonian $\hat{H}^{\mu\,(k)}$
|
||||
parameterized using the current one-electron density $n^{(k)}$.
|
||||
At each iteration, the number of determinants in $\Psi^{\mu\,(k)}$ increases.
|
||||
One exits the outer loop when the absolute energy difference between two successive macro-iterations $\Delta E^{(k)}$ is below a threshold $\tau_1$ that has been set to $10^{-3}$ \hartree{} in the present study which is consistent with the CIPSI threshold (see Sec.~\ref{sec:comp-details}).
|
||||
One exits the outer loop when the absolute energy difference between two successive macro-iterations $\Delta E^{(k)}$ is below a threshold $\tau_1$ that has been set to $10^{-3}$ \hartree{} in the present study and which is consistent with the CIPSI threshold (see Sec.~\ref{sec:comp-details}).
|
||||
An inner (micro-iteration) loop (blue) is introduced to accelerate the
|
||||
convergence of the self-consistent calculation, in which the set of
|
||||
determinants in $\Psi^{\mu\,(k,l)}$ is kept fixed, and only the diagonalization of
|
||||
@ -453,7 +453,7 @@ QMC calculations have been performed with \textit{QMC=Chem},\cite{Scemama_2013}
|
||||
in the determinant localization approximation (DLA),\cite{Zen_2019}
|
||||
where only the determinantal component of the trial wave
|
||||
function is present in the expression of the wave function on which
|
||||
the pseudopotential is localized. Hence, in the DLA the fixed-node
|
||||
the pseudopotential is localized. Hence, in the DLA, the fixed-node
|
||||
energy is independent of the Jastrow factor, as in all-electron
|
||||
calculations. Simple Jastrow factors were used to reduce the
|
||||
fluctuations of the local energy (see Sec.~\ref{sec:rsdft-j} for their explicit expression).
|
||||
|
Loading…
Reference in New Issue
Block a user