add Arno's reference

This commit is contained in:
Antoine Marie 2023-04-25 17:19:44 +02:00
parent 069b62c8fa
commit 1041457ab4
3 changed files with 68 additions and 9 deletions

View File

@ -598,6 +598,72 @@
year = {2023},
pages = {124102}
}
@article{Dolgounitcheva_2016,
title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules IV}}: {{Electron-Propagator Methods}}},
author = {Dolgounitcheva, O. and {D{\'i}az-Tinoco}, Manuel and Zakrzewski, V. G. and Richard, Ryan M. and Marom, Noa and Sherrill, C. David and Ortiz, J. V.},
year = {2016},
journal = {Journal of Chemical Theory and Computation},
volume = {12},
number = {2},
pages = {627--637},
issn = {1549-9618},
doi = {10.1021/acs.jctc.5b00872},
urldate = {2023-04-25}
}
@article{Gallandi_2016a,
title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules II}}: {{Non-Empirically Tuned Long-Range Corrected Hybrid Functionals}}},
author = {Gallandi, Lukas and Marom, Noa and Rinke, Patrick and K{\"o}rzd{\"o}rfer, Thomas},
year = {2016},
journal = {Journal of Chemical Theory and Computation},
volume = {12},
number = {2},
pages = {605--614},
issn = {1549-9618},
doi = {10.1021/acs.jctc.5b00873},
urldate = {2023-04-25}
}
@article{Knight_2016,
title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules III}}: {{A Benchmark}} of {{GW Methods}}},
author = {Knight, Joseph W. and Wang, Xiaopeng and Gallandi, Lukas and Dolgounitcheva, Olga and Ren, Xinguo and Ortiz, J. Vincent and Rinke, Patrick and K{\"o}rzd{\"o}rfer, Thomas and Marom, Noa},
year = {2016},
journal = {Journal of Chemical Theory and Computation},
volume = {12},
number = {2},
pages = {615--626},
issn = {1549-9618},
doi = {10.1021/acs.jctc.5b00871},
urldate = {2023-04-25}
}
@article{Lei_2022,
title = {Gaussian-Based Quasiparticle Self-Consistent {{GW}} for Periodic Systems},
author = {Lei, Jincheng and Zhu, Tianyu},
year = {2022},
journal = {The Journal of Chemical Physics},
volume = {157},
number = {21},
pages = {214114},
issn = {0021-9606},
doi = {10.1063/5.0125756},
urldate = {2023-04-25}
}
@article{Richard_2016,
title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules I}}. {{Reference Data}} at the {{CCSD}}({{T}}) {{Complete Basis Set Limit}}},
author = {Richard, Ryan M. and Marshall, Michael S. and Dolgounitcheva, O. and Ortiz, J. V. and Br{\'e}das, Jean-Luc and Marom, Noa and Sherrill, C. David},
year = {2016},
journal = {Journal of Chemical Theory and Computation},
volume = {12},
number = {2},
pages = {595--604},
issn = {1549-9618},
doi = {10.1021/acs.jctc.5b00875},
urldate = {2023-04-25}
}
@article{McKeon_2022,

View File

@ -248,7 +248,7 @@ Various choices for $\bSig^{\qsGW}$ are possible but the most popular is the fol
\label{eq:sym_qsgw}
\Sigma_{pq}^{\qsGW} = \frac{1}{2}\Re[\Sigma_{pq}(\epsilon_p) + \Sigma_{pq}(\epsilon_q) ],
\end{equation}
which was first introduced by Faleev and co-workers \cite{Faleev_2004,vanSchilfgaarde_2006,Kotani_2007} before being derived by Ismail-Beigi as the effective Hamiltonian that minimizes the length of the gradient of the Klein functional for non-interacting Green's functions. \cite{Ismail-Beigi_2017}
which was first introduced by Faleev and co-workers \cite{Faleev_2004,vanSchilfgaarde_2006,Kotani_2007,Lei_2022} before being derived by Ismail-Beigi as the effective Hamiltonian that minimizes the length of the gradient of the Klein functional for non-interacting Green's functions. \cite{Ismail-Beigi_2017}
The corresponding matrix elements are
\begin{equation}
\label{eq:sym_qsGW}
@ -939,7 +939,7 @@ Moreover, SRG-qs$GW$ calculations are much easier to converge than their traditi
Finally, the principal EAs of the $GW$50 set are also investigated.
It is found that the performances of qs$GW$ and SRG-qs$GW$ are quite similar in this case.
However, it should be noted that most of the anions of the $GW$50 set are resonance states, and the associated physics cannot be accurately described by the methods considered in this study.
Therefore, a test set of molecules with bound anions and their accompanying accurate reference values would be valuable to the many-body perturbation theory community.
Therefore, test sets of molecules with bound anions, such as this one of organic electron-acceptor molecules, \cite{Richard_2016,Gallandi_2016,Knight_2016,Dolgounitcheva_2016} and their accompanying accurate reference values are greatly valuable to the many-body perturbation theory community.
%%%%%%%%%%%%%%%%%%%%%%%%
\acknowledgements{

View File

@ -88,12 +88,5 @@ We look forward to hearing from you.
\end{itemize}
%%% %%%
\noindent \textbf{\large Additional minor changes}
\begin{itemize}
\item References suggested by Arn\"o.
\end{itemize}
\end{letter}
\end{document}