add Arno's reference

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Antoine Marie 2023-04-25 17:19:44 +02:00
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3 changed files with 68 additions and 9 deletions

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@ -598,6 +598,72 @@
year = {2023}, year = {2023},
pages = {124102} 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, @article{McKeon_2022,

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@ -248,7 +248,7 @@ Various choices for $\bSig^{\qsGW}$ are possible but the most popular is the fol
\label{eq:sym_qsgw} \label{eq:sym_qsgw}
\Sigma_{pq}^{\qsGW} = \frac{1}{2}\Re[\Sigma_{pq}(\epsilon_p) + \Sigma_{pq}(\epsilon_q) ], \Sigma_{pq}^{\qsGW} = \frac{1}{2}\Re[\Sigma_{pq}(\epsilon_p) + \Sigma_{pq}(\epsilon_q) ],
\end{equation} \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 The corresponding matrix elements are
\begin{equation} \begin{equation}
\label{eq:sym_qsGW} \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. 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. 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. 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{ \acknowledgements{

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