From 1041457ab4a9c939fb7a7768c75dfadf849ccc45 Mon Sep 17 00:00:00 2001 From: Antoine MARIE Date: Tue, 25 Apr 2023 17:19:44 +0200 Subject: [PATCH] add Arno's reference --- Manuscript/SRGGW.bib | 66 +++++++++++++++++++++++++++++ Manuscript/SRGGW.tex | 4 +- Response_Letter/Response_Letter.tex | 7 --- 3 files changed, 68 insertions(+), 9 deletions(-) diff --git a/Manuscript/SRGGW.bib b/Manuscript/SRGGW.bib index 6b2f9a6..0d75c53 100644 --- a/Manuscript/SRGGW.bib +++ b/Manuscript/SRGGW.bib @@ -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, diff --git a/Manuscript/SRGGW.tex b/Manuscript/SRGGW.tex index f019d5b..79ae03d 100644 --- a/Manuscript/SRGGW.tex +++ b/Manuscript/SRGGW.tex @@ -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{ diff --git a/Response_Letter/Response_Letter.tex b/Response_Letter/Response_Letter.tex index 310bf5e..db0122c 100644 --- a/Response_Letter/Response_Letter.tex +++ b/Response_Letter/Response_Letter.tex @@ -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}