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@ -1,7 +1,7 @@
%% This BibTeX bibliography file was created using BibDesk.
%% https://bibdesk.sourceforge.io/
%% Created for Pierre-Francois Loos at 2023-02-03 22:09:44 +0100
%% Created for Pierre-Francois Loos at 2023-02-13 18:31:47 -0500
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@ -83,7 +83,8 @@
pages = {4399-4414},
title = {Improving the Efficiency of the Multireference Driven Similarity Renormalization Group via Sequential Transformation, Density Fitting, and the Noninteracting Virtual Orbital Approximation},
volume = {15},
year = {2019}}
year = {2019},
bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.9b00353}}
@article{ChenyangLi_2021,
author = {Li,Chenyang and Evangelista,Francesco A.},
@ -95,7 +96,8 @@
pages = {114111},
title = {Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics},
volume = {155},
year = {2021}}
year = {2021},
bdsk-url-1 = {https://doi.org/10.1063/5.0059362}}
@article{Wang_2021,
author = {Wang, Shuhe and Li, Chenyang and Evangelista, Francesco A.},
@ -107,7 +109,8 @@
pages = {7666-7681},
title = {Analytic Energy Gradients for the Driven Similarity Renormalization Group Multireference Second-Order Perturbation Theory},
volume = {17},
year = {2021}}
year = {2021},
bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.1c00980}}
@article{Wang_2023,
author = {Wang, Meng and Fang, Wei-Hai and Li, Chenyang},
@ -119,7 +122,8 @@
pages = {122-136},
title = {Assessment of State-Averaged Driven Similarity Renormalization Group on Vertical Excitation Energies: Optimal Flow Parameters and Applications to Nucleobases},
volume = {19},
year = {2023}}
year = {2023},
bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.2c00966}}
@misc{Scott_2023,
author = {Scott, Charles J. C. and Backhouse, Oliver J. and Booth, George H.},
@ -382,7 +386,8 @@
pages = {7570-7585},
title = {Benchmark of GW Methods for Core-Level Binding Energies},
volume = {18},
year = {2022}}
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bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.2c00617}}
@incollection{CsanakBook,
author = {Csanak, Gy and Taylor, HS and Yaris, Robert},
@ -461,41 +466,40 @@
bdsk-url-2 = {https://doi.org/10.1016/0009-2614(94)01183-4}}
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}
author = {Frosini, M. and Duguet, T. and Ebran, J.-P. and Som{\`a}, V.},
doi = {10.1140/epja/s10050-022-00692-z},
issn = {1434-601X},
journal = {Eur. Phys. J. A},
number = {4},
pages = {62},
title = {Multi-Reference Many-Body Perturbation Theory for Nuclei},
volume = {58},
year = {2022},
bdsk-url-1 = {https://doi.org/10.1140/epja/s10050-022-00692-z}}
@article{Frosini_2022a,
title = {Multi-Reference Many-Body Perturbation Theory for Nuclei},
author = {Frosini, M. and Duguet, T. and Ebran, J.-P. and Bally, B. and Mongelli, T. and Rodr{\'i}guez, T. R. and Roth, R. and Som{\`a}, V.},
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issn = {1434-601X},
doi = {10.1140/epja/s10050-022-00693-y}
}
author = {Frosini, M. and Duguet, T. and Ebran, J.-P. and Bally, B. and Mongelli, T. and Rodr{\'\i}guez, T. R. and Roth, R. and Som{\`a}, V.},
doi = {10.1140/epja/s10050-022-00693-y},
issn = {1434-601X},
journal = {Eur. Phys. J. A},
number = {4},
pages = {63},
title = {Multi-Reference Many-Body Perturbation Theory for Nuclei},
volume = {58},
year = {2022},
bdsk-url-1 = {https://doi.org/10.1140/epja/s10050-022-00693-y}}
@article{Frosini_2022b,
title = {Multi-Reference Many-Body Perturbation Theory for Nuclei},
author = {Frosini, M. and Duguet, T. and Ebran, J.-P. and Bally, B. and Hergert, H. and Rodr{\'i}guez, T. R. and Roth, R. and Yao, J. M. and Som{\`a}, V.},
year = {2022},
journal = {Eur. Phys. J. A},
volume = {58},
number = {4},
pages = {64},
issn = {1434-601X},
doi = {10.1140/epja/s10050-022-00694-x}
}
author = {Frosini, M. and Duguet, T. and Ebran, J.-P. and Bally, B. and Hergert, H. and Rodr{\'\i}guez, T. R. and Roth, R. and Yao, J. M. and Som{\`a}, V.},
doi = {10.1140/epja/s10050-022-00694-x},
issn = {1434-601X},
journal = {Eur. Phys. J. A},
number = {4},
pages = {64},
title = {Multi-Reference Many-Body Perturbation Theory for Nuclei},
volume = {58},
year = {2022},
bdsk-url-1 = {https://doi.org/10.1140/epja/s10050-022-00694-x}}
@misc{Tolle_2022,
archiveprefix = {arXiv},
@ -1315,17 +1319,6 @@
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doi = {10.1103/PhysRevLett.106.222502},
@ -1468,7 +1461,7 @@
author = {Battaglia, Stefano and Frans{\'e}n, Lina and Fdez. Galv{\'a}n, Ignacio and Lindh, Roland},
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@ -1900,7 +1893,8 @@
pages = {6203-6210},
title = {Renormalized Singles Green's Function in the T-Matrix Approximation for Accurate Quasiparticle Energy Calculation},
volume = {12},
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bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.1c01723}}
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author = {Scuseria,Gustavo E. and Henderson,Thomas M. and Bulik,Ireneusz W.},
@ -1924,7 +1918,8 @@
pages = {012809},
title = {Hydrogen-molecule spectrum by the many-body $GW$ approximation and the Bethe-Salpeter equation},
volume = {103},
year = {2021}}
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bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.103.012809}}
@article{Vitale_2020,
author = {Vitale, Eugenio and Alavi, Ali and Kats, Daniel},
@ -2148,11 +2143,10 @@
title = {Gaussin~09 {R}evision {E}.01}}
@misc{g16,
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title={Gaussian˜16 {R}evision {C}.01},
year={2016},
note={Gaussian Inc. Wallingford CT}
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note = {Gaussian Inc. Wallingford CT},
title = {Gaussian˜16 {R}evision {C}.01},
year = {2016}}
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@ -2164,19 +2158,17 @@ note={Gaussian Inc. Wallingford CT}
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@ -17110,8 +17102,7 @@ note={Gaussian Inc. Wallingford CT}
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@ -17216,16 +17207,15 @@ note={Gaussian Inc. Wallingford CT}
year = {1998}}
@article{Schindlmayr_1998,
title = {Systematic {{Vertex Corrections}} through {{Iterative Solution}} of {{Hedin}}'s {{Equations Beyond}} the \$\textbackslash mathit\{\vphantom\}{{GW}}\vphantom\{\}\$ {{Approximation}}},
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@article{Schindlmayr_2013,
author = {Schindlmayr, Arno},

19
Manuscript/SRGGW.tex
View File

@ -620,17 +620,17 @@ The dynamic part after the change of variable is actually closely related to the
%=================================================================%
% Reference comp det
The geometries have been optimized without frozen core approximation at the CC3 level in the aug-cc-pVTZ basis set using the CFOUR program. \cite{CFOUR}
The reference CCSD(T) ionization potential (IP) energies have been obtained using the default parameters of Gaussian 16. \cite{g16}
This means that the cations use an unrestricted HF reference while the neutral ground-state energies have been obtained in a restricted HF formalism.
\titou{Our set is composed by XX closed-shell organic molecules, displayed in Fig.~??, with singlet ground states.}
Following the same philosophy as the \textsc{quest} database for neutral excited states, \cite{Loos_2020d,Veril_2021} their geometries have been optimized at the CC3 level \cite{Christiansen_1995b,Koch_1997} in the aug-cc-pVTZ basis set using the \textsc{cfour} program. \cite{CFOUR}
The reference CCSD(T) principal ionization potentials (IPs) and electron affinities (EAs) have been obtained using Gaussian 16 \cite{g16} with default parameters, that is, within the restricted and unrestriced HF formalism for the neutral and charged species, respectively.
% GW comp det
The two qs$GW$ variants considered in this work have been implemented in an in-house program.
The $GW$ implementation closely follows the one of mol$GW$. \cite{Bruneval_2016}
All $GW$ calculations were performed without the frozen-core approximation and in the aug-cc-pVTZ cartesian basis set.
The DIIS space size and the maximum of iterations were set to 5 and 64, respectively.
In practice, one could (and should) achieve convergence in some cases by adjusting these parameters or by using an alternative mixing scheme.
However, in order to perform a black-box comparison of the methods these parameters have been fixed to these default values.
The two qs$GW$ variants considered in this work have been implemented in an in-house program, named \textsc{quack}. \cite{QuAcK}
The $GW$ implementation closely follows the one of \textsc{molgw}. \cite{Bruneval_2016}
In all $GW$ calculations, we use the aug-cc-pVTZ cartesian basis set and self-consistency is performed on all (occupied and virtual) orbitals, including core orbitals.
The maximum size of the DIIS space \cite{Pulay_1980,Pulay_1982} and the maximum number of iterations were set to 5 and 64, respectively.
In practice, one may achieve convergence, in some cases, by adjusting these parameters or by using an alternative mixing scheme.
However, in order to perform a black-box comparison, these parameters have been fixed to these default values.
%=================================================================%
\section{Results}
@ -652,6 +652,7 @@ Then the accuracy of the IP yielded by the traditional and SRG schemes will be s
\caption{
Principal IP of the water molecule in the aug-cc-pVTZ basis set as a function of the flow parameter $s$ for the SRG-qs$GW$ method with and without TDA.
Reference values (HF, qs$GW$ with and without TDA) are also reported as dashed lines.
\PFL{Should we have a similar figure for EAs? (maybe not water though)}
\label{fig:fig2}}
\end{figure}
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