2nd screening of Sec IV done
This commit is contained in:
parent
6b5714fdbe
commit
b0f9e85015
@ -495,7 +495,7 @@ The first question we would like to address is the quality of the
|
||||
nodes of the wave function $\Psi^{\mu}$ obtained for intermediate values of the
|
||||
range separation parameter (\ie, $0 < \mu < +\infty$).
|
||||
For this purpose, we consider a weakly correlated molecular system, namely the water
|
||||
molecule \titou{at its experimental geometry. \cite{Caffarel_2016}}
|
||||
molecule at its experimental geometry. \cite{Caffarel_2016}
|
||||
We then generate trial wave functions $\Psi^\mu$ for multiple values of
|
||||
$\mu$, and compute the associated FN-DMC energy keeping fixed all the
|
||||
parameters impacting the nodal surface, such as the CI coefficients and the molecular orbitals.
|
||||
@ -583,7 +583,7 @@ To do so, we have made the following numerical experiment.
|
||||
First, we extract the 200 determinants with the largest weights in the FCI wave
|
||||
function out of a large CIPSI calculation obtained with the VDZ-BFD basis. Within this set of determinants,
|
||||
we solve the self-consistent equations of RS-DFT [see Eq.~\eqref{rs-dft-eigen-equation}]
|
||||
for different values of $\mu$ \titou{using the srPBE functional}. This gives the CI expansions $\Psi^\mu$.
|
||||
for different values of $\mu$ using the srPBE functional. This gives the CI expansions $\Psi^\mu$.
|
||||
Then, within the same set of determinants we optimize the CI coefficients $c_I$ [see Eq.~\eqref{eq:Slater}] in the presence of
|
||||
a simple one- and two-body Jastrow factor $e^J$ with $J = J_\text{eN} + J_\text{ee}$ and
|
||||
\begin{subequations}
|
||||
@ -601,7 +601,7 @@ where the sum over $i < j$ loops over all unique electron pairs.
|
||||
In Eqs.~\eqref{eq:jast-eN} and \eqref{eq:jast-ee}, $r_{iA}$ is the distance between the $i$th electron and the $A$th nucleus while $r_{ij}$ is the interlectronic distance between electrons $i$ and $j$.
|
||||
The parameters $a=1/2$
|
||||
and $b=0.89$ were fixed, and the parameters $\gamma_{\text{O}}=1.15$ and $\gamma_{\text{H}}=0.35$
|
||||
were obtained by energy minimization of a single \titou{HF?} determinant.
|
||||
were obtained by energy minimization of a single determinant.
|
||||
The optimal CI expansion $\Psi^J$ is obtained by sampling the matrix elements
|
||||
of the Hamiltonian ($\mathbf{H}$) and the overlap ($\mathbf{S}$), in the
|
||||
basis of Jastrow-correlated determinants $e^J D_i$:
|
||||
|
Loading…
Reference in New Issue
Block a user