loos/ufGW
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

Letter

Browse Source
This commit is contained in:
EnzoMonino 2022-04-19 08:58:38 +02:00
parent e9e6b53da6
commit e21c90d25d
1 changed files with 1 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
Response_Letter/Response_Letter.tex
View File

@ -105,8 +105,7 @@ However, I cannot understand how the authors can claim that the correction intro
These qp energies are different by 2-3 eV. How are the smooth curves advantageous if the results are so incorrect?
Could authors elaborate?}
\\
\alert{Indeed the HOMO and LUMO orbitals do not show discontinuities along the dissociation coordinate so no need for a correction. Thus, it is an important feature that the regularization introduces only a small correction for these orbitals. Moreover, it is also essential to notice that we talk here about the $G_0W_0$ scheme but in case of a partially self-consistent scheme then the use of regularization seems critical.
%It is also true that the regularization introduces a correction of few eVs for the LUMO+1 (p=3) and LUMO+2 (p=4) orbitals but
\alert{Indeed the HOMO and LUMO orbitals do not show discontinuities along the dissociation coordinate so no need for a correction. Thus, it is an important feature that the regularization introduces only a small correction for these orbitals. It is also true that the regularization introduces a correction of few eVs for the LUMO+1 (p=3) and LUMO+2 (p=4) orbitals but we have to note that the quasiparticle solutions of Eq.~2 for these orbitals appear at the poles of the self-energy. So the regularized self-energy has to do a large correction which leads to large error on the quasiparticle energies. Moreover, it is also essential to notice that we talk here about the $G_0W_0$ scheme but in case of a partially self-consistent scheme then the use of regularization seems critical.
}
\item