loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

changes in intro

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-01-27 18:46:41 +01:00
parent 7be8f6d098
commit 402986f3a3
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
BSE-PES.tex
View File

@ -396,7 +396,7 @@ These two types of calculations will be refer to as RPA@HF and RPAx@HF respectiv
Finally, we will also consider the RPA@$GW$@HF scheme which consists in replacing the HF orbital energies in Eq.~\eqref{eq:LR_RPA} by the $GW$ quasiparticles energies.
Several important comments are in order here.
For spin-restricted closed-shell molecular systems around their equilibrium geometry (such as the ones studied here), it is rare to encounter singlet instabilities as these systems can be labeled as weakly correlated.
For spin-restricted closed-shell molecular systems around their equilibrium geometry (such as the ones studied here), it is rare to encounter singlet instabilities as these systems can be classified as weakly correlated.
However, singlet instabilities may appear in the presence of strong correlation, \eg, when the bond is stretched, hampering in particular the calculation of atomization energies. \cite{Holzer_2018}
Even for weakly correlated systems, triplet instabilities are much more common, but triplet excitations do not contribute to the correlation energy in the ACFDT formulation. \cite{Toulouse_2009, Toulouse_2010, Angyan_2011}
@ -415,7 +415,7 @@ In the case of {\GOWO}, the quasiparticle energies have been obtained by lineari
Further details about our implementation of {\GOWO} can be found in Refs.~\onlinecite{Loos_2018, Veril_2018}.
Finally, the infinitesimal $\eta$ has been set to zero for all calculations.
The numerical integration required to compute the correlation energy along the adiabatic path [see Eq.~\eqref{eq:EcBSE}] has been performed with a 21-point Gauss-Legendre quadrature.
Comparison with the so-called plasmon (or trace) formula \cite{Furche_2008} at the RPA level has confirmed the excellent accuracy of the present quadrature scheme over $\IS$.
Comparison with the so-called plasmon (or trace) formula \cite{Furche_2008} at the RPA level has confirmed the excellent accuracy of this quadrature scheme over $\IS$.
For comparison purposes, we have also computed the PES at the MP2, CC2 \cite{Christiansen_1995}, CCSD, \cite{Purvis_1982} and CC3 \cite{Christiansen_1995b} levels of theory using DALTON. \cite{dalton}
All the other calculations have been performed with our locally developed $GW$ software. \cite{Loos_2018,Veril_2018}