commit e4c4d7a1d47ba0c03dc9848ae67f3b7fadfa37f8 Author: Pierre-Francois Loos Date: Thu Apr 16 09:11:56 2020 +0200 Initial Overleaf Import diff --git a/main.tex b/main.tex new file mode 100644 index 0000000..4918a6e --- /dev/null +++ b/main.tex @@ -0,0 +1,150 @@ +\documentclass[journal=jacsat,manuscript=article]{achemso} + +\usepackage{chemformula} % Formula subscripts using \ch{} +\usepackage[T1]{fontenc} % Use modern font encodings + +\newcommand*\mycommand[1]{\texttt{\emph{#1}}} + + +\author{T2} +\altaffiliation{Toulouse} +\email{} +\author{DJ} +\altaffiliation{Nantes} +\author{XB} +\altaffiliation{A shared footnote} +\email{xavier.blase@neel.cnrs.fr} +\affiliation[Unknown University] +{Grenoble} + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% The document title should be given as usual. Some journals require +%% a running title from the author: this should be supplied as an +%% optional argument to \title. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\title[An \textsf{achemso} demo] + { Beth-Salpeter perspective } + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% Some journals require a list of abbreviations or keywords to be +%% supplied. These should be set up here, and will be printed after +%% the title and author information, if needed. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\abbreviations{IR,NMR,UV} +\keywords{American Chemical Society, \LaTeX} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% The manuscript does not need to include \maketitle, which is +%% executed automatically. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{document} + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{abstract} + Achemso package ... perspective JPCL +\end{abstract} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% Start the main part of the manuscript here. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +In its press release announcing the attribution of the 2013 Nobel prize in Chemistry to Martin Karplus, Michael Levitt and Arieh Warshel, the Royal Swedish Academy of Sciences concluded that ``Today the computer is just as important a tool for chemists as the test tube. Simulations are so realistic that they predict the outcome of traditional experiments." Martin Karplus Nobel lecture moderated this bold statement, introducing his presentation by a 1929 quote from Dirac emphasizing that laws of quantum mechanics are "much too complicated to be soluble", urging the scientist to develop "approximate practical methods." This is where the methodology community stands, attempting to develop robust approximations to study with increasing accuracy the properties of complex systems. The study of charged or neutral electronic excitations in condensed matter systems, from molecules to extended solids, has witnessed the development of a large number of such `àpproximate" methods + + +%% GW historical + +\cite{Hedin_1965} + +%% BSE historical + +\cite{Salpeter_1951} +The use of the BSE formalism in condensed-matter physics emerged in the early 50s at the semi-empirical tight-binding level with the study of the optical properties of excitonic \cite{Sham_1966,Strinati_1984,Delerue_2000} +A decade latter, the first \textit{ab initio} implementations , starting with small clusters \cite{Onida_1995,Rohlfing_1998} before addressing the case of extended solids such as semmiconductors and wide-gap ionic insulators (Li$_2$O, LiF, MgO), \cite{Albrecht_1997,Benedict_1998} and simple surfaces, \cite{Rohlfing_1999} +paved the way to the popularization in the solid-state physics community of the Bethe-Salpeter equation formalism. + + +chemistry oriented reviews with, e.g., the language of localized basis and resolution-of-the-identity techniques, \cite{Ren_2012} or applications related to organic molecular systems, photoelectrochemistry, etc. \cite{Ping_2013,Leng_2016,Blase_2018} + +large molecular benchmarks with comparisons to TD-DFT and higher level wavefunctions techniques such as CC3 \cite{Korbel_2014,Jacquemin_2015a,Bruneval_2015,Jacquemin_2015b,Hirose_2015,Jacquemin_2017,Krause_2017,Gui_2018} + + +charge transfer +classification into local-, Rydberg-, or charge transfer-type +\cite{Hirose_2017} ad developed extensively in to the TD-DFT community. + + +\noindent {\textbf{The computational challenge.}} \\ + +pooling empty state with common energy denominator techniques, \cite{Bruneval_2008} +replacing the sum over unoccupied states by iterative techniques \cite{Umari_2010,Giustino_2010} already known in TDDFT. \cite{Walker_2006} Such techniques proved to be very efficient in the case in particular of planewave basis sets that generate very large number of empty states. + +%% +Another approach, that proved very fruitful, lies in the so-called space-time approach by Rojas and coworkers, \cite{Rojas_1995} that borrows the idea of Laplace transform formulation, already used in quantum chemistry perturbation theories, \cite{Almlof_1991,Haser_1992} with the further concept of separability + + + +\noindent {\textbf{The challenge of Analytic gradients.}} \\ + +An additional issue concerns the formalism taken to calculate the ground-state energy for a given atomic configuration. Since the BSE formalism presented so far concerns the calculation of the electronic excitations, namely the difference of energy between the GS and the ES, gradients of the ES absolute energy require + +This points to another direction for the BSE foramlism, namely the calculation of GS total energy with the correlation energy calculated at the BSE level. Such a task was performed by several groups using in particular the adiabatic connection fluctuation-dissipation theorem (ACFDT), focusing in particular on small dimers. \cite{Olsen_2014,Holzer_2018,Li_2020,Loos_2020} + +\noindent {\textbf{The Triplet Instability Challenge.}} \\ + +The analysis of the singlet-triplet splitting is central to numerous applications such as singlet fission, thermally activated delayed fluorescence (TADF) or +stability analysis of restricted closed-shell solutions at the HF \cite{Seeger_1977} and TD-DFT \cite{Bauernschmitt_1996} levels. +contaminating as well TD-DFT calculations with popular range-separated hybrids (RSH) that generally contains a large fraction of exact exchange in the long-range. \cite{Sears_2011} +While TD-DFT with RSH can benefit from tuning the range-separation parameter as a mean to act on the triplet instability, \cite{Sears_2011} BSE calculations do not offer this pragmatic way-out since the screened Coulomb potential that builds the kernel does not offer any parameter to tune. + +benchmarks \cite{Jacquemin_2017b,Rangel_2017} + +a first cure was offered by hybridizing TD-DFT and BSE, namely adding to the BSE kernel the correlation part of the underlying DFT functional used to build the susceptibility and resulting screened Coulomb potential $W$. \cite{Holzer_2018} + +\noindent {\textbf{Dynamical kernels and multiple excitations.}} \\ + +\cite{Zhang_2013} + + +\noindent {\textbf{Core-level spectroscopy.}}. \\ +XANES, +\cite{Olovsson_2009,Vinson_2011} + + +diabatization and conical intersections \cite{Kaczmarski_2010} + +\begin{acknowledgement} + +Please use ``The authors thank \ldots'' rather than ``The +authors would like to thank \ldots''. + +\end{acknowledgement} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% The same is true for Supporting Information, which should use the +%% suppinfo environment. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{suppinfo} + +A listing of the contents of each file supplied as Supporting Information +should be included. For instructions on what should be included in the +Supporting Information as well as how to prepare this material for +publications, refer to the journal's Instructions for Authors. + +The following files are available free of charge. +\begin{itemize} + \item Filename: brief description + \item Filename: brief description +\end{itemize} + +\end{suppinfo} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% The appropriate \bibliography command should be placed here. +%% Notice that the class file automatically sets \bibliographystyle +%% and also names the section correctly. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\bibliography{xbbib} + +\end{document} \ No newline at end of file diff --git a/xbbib.bib b/xbbib.bib new file mode 100644 index 0000000..2c3acbe --- /dev/null +++ b/xbbib.bib @@ -0,0 +1,1056 @@ +%% biblio JPCL perspective + +%% Historical GW + +@article{Hedin_1965, + Author = {Hedin, Lars}, + Doi = {10.1103/PhysRev.139.A796}, + Issue = {3A}, + Journal = {Phys. Rev.}, + Month = {Aug}, + Numpages = {0}, + Pages = {A796--A823}, + Publisher = {American Physical Society}, + Title = {New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem}, + Url = {http://link.aps.org/doi/10.1103/PhysRev.139.A796}, + Volume = {139}, + Year = {1965}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.139.A796}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.139.A796}} + + + +@book{Farid_1999, + title = " Electron Correlation in the Solid State - Chapter 3", + author = "Behnam Farid", + publisher = "Imperial College Press, London", + editor="N.H. March", + year = "1999" + } + +@article{Strinati_1980, + Author = {Strinati, G. and Mattausch, H. J. and Hanke, W.}, + Doi = {10.1103/PhysRevLett.45.290}, + Issue = {4}, + Journal = {Phys. Rev. Lett.}, + Month = {Jul}, + Numpages = {0}, + Pages = {290--294}, + Publisher = {American Physical Society}, + Title = {Dynamical Correlation Effects on the Quasiparticle Bloch States of a Covalent Crystal}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.45.290}, + Volume = {45}, + Year = {1980}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.45.290}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.45.290}} + +@article{Hybetsen_1986, + Author = {Hybertsen, Mark S. and Louie, Steven G.}, + Doi = {10.1103/PhysRevB.34.5390}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Oct}, + Numpages = {0}, + Pages = {5390--5413}, + Publisher = {American Physical Society}, + Title = {Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.34.5390}, + Volume = {34}, + Year = {1986}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.34.5390}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.34.5390}} + +@article{Godby_1988, + Author = {Godby, R. W. and Schl\"uter, M. and Sham, L. J.}, + Doi = {10.1103/PhysRevB.37.10159}, + Issue = {17}, + Journal = {Phys. Rev. B}, + Month = {Jun}, + Numpages = {0}, + Pages = {10159--10175}, + Publisher = {American Physical Society}, + Title = {Self-energy operators and exchange-correlation potentials in semiconductors}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.37.10159}, + Volume = {37}, + Year = {1988}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.37.10159}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.37.10159}} + +@article{Linden_1988, + Author = {von der Linden, Wolfgang and Horsch, Peter}, + Doi = {10.1103/PhysRevB.37.8351}, + Issue = {14}, + Journal = {Phys. Rev. B}, + Month = {May}, + Numpages = {0}, + Pages = {8351--8362}, + Publisher = {American Physical Society}, + Title = {Precise quasiparticle energies and Hartree-Fock bands of semiconductors and insulators}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.37.8351}, + Volume = {37}, + Year = {1988}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.37.8351}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.37.8351}} + + + +%%% Reviews + +@article{Ary98, + doi = {10.1088/0034-4885/61/3/002}, + url = {https://doi.org/10.1088%2F0034-4885%2F61%2F3%2F002}, + year = 1998, + month = {mar}, + publisher = {{IOP} Publishing}, + volume = {61}, + number = {3}, + pages = {237--312}, + author = {F Aryasetiawan and O Gunnarsson}, + title = {{The GW method}}, + journal = {Rep. Prog. Phys.} +} + +@article{Onida_02, + title = {Electronic excitations: density-functional versus many-body Green's-function approaches}, + author = {Onida, Giovanni and Reining, Lucia and Rubio, Angel}, + journal = {Rev. Mod. Phys.}, + volume = {74}, + issue = {2}, + pages = {601--659}, + numpages = {0}, + year = {2002}, + month = {Jun}, + publisher = {American Physical Society}, + doi = {10.1103/RevModPhys.74.601}, + url = {https://link.aps.org/doi/10.1103/RevModPhys.74.601} +} + +@book{ReiningBook, + title={Interacting Electrons: Theory and Computational Approaches}, + author={ Martin, R.M. and Reining, L. and Ceperley, D.M. }, + isbn={ 0521871506 }, + series={ }, + url={ }, + year={2016 }, + publisher={ Cambridge University Press } +} + +@ARTICLE{Golze_2019rev, +AUTHOR={Golze, Dorothea and Dvorak, Marc and Rinke, Patrick}, +TITLE={The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy}, +JOURNAL={ Front. Chem.}, +VOLUME={7}, +PAGES={377}, +YEAR={2019}, +URL={https://www.frontiersin.org/article/10.3389/fchem.2019.00377}, +DOI={10.3389/fchem.2019.00377}, +ISSN={2296-2646} +} + +%%% BSE Historical + +@article{Salpeter_1951, + title = {A Relativistic Equation for Bound-State Problems}, + author = {Salpeter, E. E. and Bethe, H. A.}, + journal = {Phys. Rev.}, + volume = {84}, + issue = {6}, + pages = {1232--1242}, + numpages = {0}, + year = {1951}, + month = {Dec}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRev.84.1232}, + url = {https://link.aps.org/doi/10.1103/PhysRev.84.1232} +} + +@article{Sham_1966, + title = {Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton}, + author = {Sham, L. J. and Rice, T. M.}, + journal = {Phys. Rev.}, + volume = {144}, + issue = {2}, + pages = {708--714}, + numpages = {0}, + year = {1966}, + month = {Apr}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRev.144.708}, + url = {https://link.aps.org/doi/10.1103/PhysRev.144.708} +} + +@article{Strinati_1984, + title = {Effects of dynamical screening on resonances at inner-shell thresholds in semiconductors}, + author = {Strinati, G.}, + journal = {Phys. Rev. B}, + volume = {29}, + issue = {10}, + pages = {5718--5726}, + numpages = {0}, + year = {1984}, + month = {May}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.29.5718}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.29.5718} +} + +@article{Onida_1995, + title = {Ab Initio Calculations of the Quasiparticle and Absorption Spectra of Clusters: The Sodium Tetramer}, + author = {Onida, Giovanni and Reining, Lucia and Godby, R. W. and Del Sole, R. and Andreoni, Wanda}, + journal = {Phys. Rev. Lett.}, + volume = {75}, + issue = {5}, + pages = {818--821}, + numpages = {0}, + year = {1995}, + month = {Jul}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevLett.75.818}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.75.818} +} + +@article{Albrecht_1997, + title = {Ab initio calculation of the quasiparticle spectrum and excitonic effects in ${\mathrm{Li}}_{2}$O}, + author = {Albrecht, Stefan and Onida, Giovanni and Reining, Lucia}, + journal = {Phys. Rev. B}, + volume = {55}, + issue = {16}, + pages = {10278--10281}, + numpages = {0}, + year = {1997}, + month = {Apr}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.55.10278}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.55.10278} +} + +@article{Rohlfing_1998, + title = {Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters}, + author = {Rohlfing, Michael and Louie, Steven G.}, + journal = {Phys. Rev. Lett.}, + volume = {80}, + issue = {15}, + pages = {3320--3323}, + numpages = {0}, + year = {1998}, + month = {Apr}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevLett.80.3320}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.3320} +} + +@article{Benedict_1998, + title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation}, + author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.}, + journal = {Phys. Rev. Lett.}, + volume = {80}, + issue = {20}, + pages = {4514--4517}, + numpages = {0}, + year = {1998}, + month = {May}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevLett.80.4514}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4514} +} + +@article{Rohlfing_1999, + title = {Excitons and Optical Spectrum of the $\mathrm{Si}(111)\ensuremath{-}(2\ifmmode\times\else\texttimes\fi{}1)$ Surface}, + author = {Rohlfing, Michael and Louie, Steven G.}, + journal = {Phys. Rev. Lett.}, + volume = {83}, + issue = {4}, + pages = {856--859}, + numpages = {0}, + year = {1999}, + month = {Jul}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevLett.83.856}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856} +} + +@article{Rohlfing_2000, + title = {Electron-hole excitations and optical spectra from first principles}, + author = {Rohlfing, Michael and Louie, Steven G.}, + journal = {Phys. Rev. B}, + volume = {62}, + issue = {8}, + pages = {4927--4944}, + numpages = {0}, + year = {2000}, + month = {Aug}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.62.4927}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.62.4927} +} + +@article{Delerue_2000, + title = {Excitonic and Quasiparticle Gaps in Si Nanocrystals}, + author = {Delerue, C. and Lannoo, M. and Allan, G.}, + journal = {Phys. Rev. Lett.}, + volume = {84}, + issue = {11}, + pages = {2457--2460}, + numpages = {0}, + year = {2000}, + month = {Mar}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevLett.84.2457}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.84.2457} +} + +%%% Chemistry oriented Reviews + +@article{Ren_2012, + doi = {10.1088/1367-2630/14/5/053020}, + url = {https://doi.org/10.1088%2F1367-2630%2F14%2F5%2F053020}, + year = 2012, + month = {may}, + publisher = {{IOP} Publishing}, + volume = {14}, + number = {5}, + pages = {053020}, + author = {Xinguo Ren and Patrick Rinke and Volker Blum and Jürgen Wieferink and Alexandre Tkatchenko and Andrea Sanfilippo and Karsten Reuter and Matthias Scheffler}, + title = {Resolution-of-identity approach to Hartree{\textendash}Fock, hybrid density functionals, {RPA}, {MP}2 {andGWwith} numeric atom-centered orbital basis functions}, + journal = { New J. Phys. }, +} + +@Article{Ping_2013, +author ="Ping, Yuan and Rocca, Dario and Galli, Giulia", +title ="Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory", +journal ="Chem. Soc. Rev.", +year ="2013", +volume ="42", +issue ="6", +pages ="2437-2469", +publisher ="The Royal Society of Chemistry", +doi ="10.1039/C3CS00007A", +url ="http://dx.doi.org/10.1039/C3CS00007A", +abstract ="We describe state of the art methods for the calculation of electronic excitations in solids and molecules{,} based on many body perturbation theory{,} and we discuss some applications of these methods to the study of band edges and absorption processes in representative materials used as photoelectrodes for water splitting."} + +@article{Leng_2016, +author = {Leng, Xia and Jin, Fan and Wei, Min and Ma, Yuchen}, +title = {GW method and Bethe–Salpeter equation for calculating electronic excitations}, +journal = {WIREs Computational Molecular Science}, +volume = {6}, +number = {5}, +pages = {532-550}, +doi = {10.1002/wcms.1265}, +url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1265}, +eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1265}, +year = {2016} +} + + + +@Article{Blase_2018, +author ="Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis", +title ="The Bethe–Salpeter equation in chemistry: relations with TD-DFT{,} applications and challenges", +journal ="Chem. Soc. Rev.", +year ="2018", +volume ="47", +issue ="3", +pages ="1022-1043", +publisher ="The Royal Society of Chemistry", +doi ="10.1039/C7CS00049A", +url ="http://dx.doi.org/10.1039/C7CS00049A", +} + + +%%% GW benchmarks + +@article{Korbel_2014, +author = {K{\"o}rbel, Sabine and Boulanger, Paul and Duchemin, Ivan and Blase, Xavier and Marques, Miguel A. L. and Botti, Silvana}, +title = {Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules}, +journal = {J. Chem.Theory Comput. }, +volume = {10}, +number = {9}, +pages = {3934-3943}, +year = {2014}, +doi = {10.1021/ct5003658}, + note ={PMID: 26588537}, +URL = { https://doi.org/10.1021/ct5003658}, +eprint = { https://doi.org/10.1021/ct5003658 +} + +%%% BSE benchmarks + +@article{Jacquemin_2015a, +author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, +title = {Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set}, +journal = {J. Chem.Theory Comput. }, +volume = {11}, +number = {7}, +pages = {3290-3304}, +year = {2015}, +doi = {10.1021/acs.jctc.5b00304}, + note ={PMID: 26207104}, +URL = { https://doi.org/10.1021/acs.jctc.5b00304}, +eprint = { https://doi.org/10.1021/acs.jctc.5b00304} +} + + +@article{Bruneval_2015, +author = {Bruneval,Fabien and Hamed,Samia M. and Neaton,Jeffrey B. }, +title = {A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules}, +journal = { J. Chem. Phys. }, +volume = {142}, +number = {24}, +pages = {244101}, +year = {2015}, +doi = {10.1063/1.4922489}, +URL = { https://doi.org/10.1063/1.4922489}, +eprint = { https://doi.org/10.1063/1.4922489} +} + + +@article{Jacquemin_2015b, +author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, +title = {0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds}, +journal = {J. Chem. Theory Comput.}, +volume = {11}, +number = {11}, +pages = {5340-5359}, +year = {2015}, +doi = {10.1021/acs.jctc.5b00619}, + note ={PMID: 26574326}, +URL = { https://doi.org/10.1021/acs.jctc.5b00619}, +eprint = { https://doi.org/10.1021/acs.jctc.5b00619} +} + +@article{Hirose_2015, + title = {All-electron $GW$+Bethe-Salpeter calculations on small molecules}, + author = {Hirose, Daichi and Noguchi, Yoshifumi and Sugino, Osamu}, + journal = {Phys. Rev. B}, + volume = {91}, + issue = {20}, + pages = {205111}, + numpages = {8}, + year = {2015}, + month = {May}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.91.205111}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.91.205111} +} + +@article{Jacquemin_2017, +author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, +title = {Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD}, +journal = {J. Phys. Chem. Lett. }, +volume = {8}, +number = {7}, +pages = {1524-1529}, +year = {2017}, +doi = {10.1021/acs.jpclett.7b00381}, + note ={PMID: 28301726}, +URL = { https://doi.org/10.1021/acs.jpclett.7b00381}, +eprint = { https://doi.org/10.1021/acs.jpclett.7b00381} +} + +@article{Azarias_2017, +author = {Azarias, Cloé and Habert, Chlo\'{e} and Budz\'{a}k, \check{S}imon and Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis}, +title = {Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions}, +journal = { J. Phys. Chem. A }, +volume = {121}, +number = {32}, +pages = {6122-6134}, +year = {2017}, +doi = {10.1021/acs.jpca.7b05222}, + note ={PMID: 28738157}, +URL = { https://doi.org/10.1021/acs.jpca.7b05222}, +eprint = { https://doi.org/10.1021/acs.jpca.7b05222} +} + +@article{Krause_2017, +author = {Krause, Katharina and Klopper, Wim}, +title = {Implementation of the Bethe−Salpeter equation in the TURBOMOLE program}, +journal = {J. Comp. Chem.}, +volume = {38}, +number = {6}, +pages = {383-388}, +keywords = {electronic excitation energy, time-dependent density-functional theory, Bethe−Salpeter equation, resolution-of-the-identity approximation, exchange interaction}, +doi = {10.1002/jcc.24688}, +url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24688}, +eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24688}, +abstract = {A software update solving the Bethe−Salpeter equation ...}, +year = {2017} +} + +@article{Gui_2018, +author = {Gui, Xin and Holzer, Christof and Klopper, Wim}, +title = {Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe–Salpeter Formalism}, +journal = {J. Chem. Theory Comput. }, +volume = {14}, +number = {4}, +pages = {2127-2136}, +year = {2018}, +doi = {10.1021/acs.jctc.8b00014}, + note ={PMID: 29499116}, +URL = { https://doi.org/10.1021/acs.jctc.8b00014}, +eprint = { https://doi.org/10.1021/acs.jctc.8b00014} +} + + + + +%%% Charge-transfer + + +@article{Dreuw_2004, +author = {Dreuw, Andreas and Head-Gordon, Martin}, +title = {Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States:  The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes}, +journal = {Journal of the American Chemical Society}, +volume = {126}, +number = {12}, +pages = {4007-4016}, +year = {2004}, +doi = {10.1021/ja039556n}, + note ={PMID: 15038755}, +URL = { https://doi.org/10.1021/ja039556n}, +eprint = { https://doi.org/10.1021/ja039556n} +} + + +@article{Blase_2011, +author = {Blase,X. and Attaccalite,C. }, +title = {Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach}, +journal = {Applied Physics Letters}, +volume = {99}, +number = {17}, +pages = {171909}, +year = {2011}, +doi = {10.1063/1.3655352}, +URL = { https://doi.org/10.1063/1.3655352}, +eprint = { https://doi.org/10.1063/1.3655352} +} + +@article{Duchemin_2012, + title = {Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study}, + author = {Duchemin, I. and Deutsch, T. and Blase, X.}, + journal = {Phys. Rev. Lett.}, + volume = {109}, + issue = {16}, + pages = {167801}, + numpages = {6}, + year = {2012}, + month = {Oct}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevLett.109.167801}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801} +} + +@article{Baumeier_2012, +author = {Baumeier, Björn and Andrienko, Denis and Rohlfing, Michael}, +title = {Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory}, +journal = {Journal of Chemical Theory and Computation}, +volume = {8}, +number = {8}, +pages = {2790-2795}, +year = {2012}, +doi = {10.1021/ct300311x}, + note ={PMID: 26592120}, +URL = { https://doi.org/10.1021/ct300311x}, +eprint = { https://doi.org/10.1021/ct300311x} +} + + + +@article{Ziaei_2016, +author = {Ziaei,Vafa and Bredow,Thomas }, +title = {GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment}, +journal = {The Journal of Chemical Physics}, +volume = {145}, +number = {17}, +pages = {174305}, +year = {2016}, +doi = {10.1063/1.4966920}, +URL = { https://doi.org/10.1063/1.4966920}, +eprint = { https://doi.org/10.1063/1.4966920} +} + + + +@article{Hirose_2017, +author = {Hirose,Daichi and Noguchi,Yoshifumi and Sugino,Osamu }, +title = {Quantitative characterization of exciton from GW + Bethe-Salpeter calculation}, +journal = { J. Chem. Phys.}, +volume = {146}, +number = {4}, +pages = {044303}, +year = {2017}, +doi = {10.1063/1.4974320}, +URL = { https://doi.org/10.1063/1.4974320}, +eprint = { https://doi.org/10.1063/1.4974320} +} + +%%CT in solids + +@article{Hummer_2004, + title = {Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene}, + author = {Hummer, Kerstin and Puschnig, Peter and Ambrosch-Draxl, Claudia}, + journal = {Phys. Rev. Lett.}, + volume = {92}, + issue = {14}, + pages = {147402}, + numpages = {4}, + year = {2004}, + month = {Apr}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevLett.92.147402}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.92.147402} +} + + +@article{Hummer_2005, + title = {Oligoacene exciton binding energies: Their dependence on molecular size}, + author = {Hummer, Kerstin and Ambrosch-Draxl, Claudia}, + journal = {Phys. Rev. B}, + volume = {71}, + issue = {8}, + pages = {081202}, + numpages = {4}, + year = {2005}, + month = {Feb}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.71.081202}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.71.081202} +} + +@article{Cudazzo_2010, + title = {Strong Charge-Transfer Excitonic Effects and the Bose-Einstein Exciton Condensate in Graphane}, + author = {Cudazzo, Pierluigi and Attaccalite, Claudio and Tokatly, Ilya V. and Rubio, Angel}, + journal = {Phys. Rev. Lett.}, + volume = {104}, + issue = {22}, + pages = {226804}, + numpages = {4}, + year = {2010}, + month = {Jun}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevLett.104.226804}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.104.226804} +} + + +@article{Sharifzadeh_2013, +author = {Sharifzadeh, Sahar and Darancet, Pierre and Kronik, Leeor and Neaton, Jeffrey B.}, +title = {Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene}, +journal = { J. Phys. Chem. Lett. }, +volume = {4}, +number = {13}, +pages = {2197-2201}, +year = {2013}, +doi = {10.1021/jz401069f}, +URL = { https://doi.org/10.1021/jz401069f}, +eprint = { https://doi.org/10.1021/jz401069f} +} + +@article{Cudazzo_2013, + title = {Frenkel versus charge-transfer exciton dispersion in molecular crystals}, + author = {Cudazzo, Pierluigi and Gatti, Matteo and Rubio, Angel and Sottile, Francesco}, + journal = {Phys. Rev. B}, + volume = {88}, + issue = {19}, + pages = {195152}, + numpages = {5}, + year = {2013}, + month = {Nov}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.88.195152}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.88.195152} +} + +%%% Dynamical BSE + +@article{Romaniello_2009, +author = {Romaniello,P. and Sangalli,D. and Berger,J. A. and Sottile,F. and Molinari,L. G. and Reining,L. and Onida,G. }, +title = {Double excitations in finite systems}, +journal = { J. Chem. Phys. }, +volume = {130}, +number = {4}, +pages = {044108}, +year = {2009}, +doi = {10.1063/1.3065669}, +URL = { https://doi.org/10.1063/1.3065669}, +eprint = { https://doi.org/10.1063/1.3065669} +} + +@article{Ma_2009, + title = {Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening}, + author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla}, + journal = {Phys. Rev. B}, + volume = {80}, + issue = {24}, + pages = {241405}, + numpages = {4}, + year = {2009}, + month = {Dec}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.80.241405}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.80.241405} +} + +@article{Zhang_2013, +author = {Zhang,Du and Steinmann,Stephan N. and Yang,Weitao }, +title = {Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation}, +journal = { J. Chem. Phys. }, +volume = {139}, +number = {15}, +pages = {154109}, +year = {2013}, +doi = {10.1063/1.4824907}, +URL = { https://doi.org/10.1063/1.4824907}, +eprint = { https://doi.org/10.1063/1.4824907} +} + + +@article{Rebolini_2016, +author = {Rebolini,Elisa and Toulouse,Julien }, +title = {Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel}, +journal = { J. Chem. Phys. }, +volume = {144}, +number = {9}, +pages = {094107}, +year = {2016}, +doi = {10.1063/1.4943003}, +URL = { https://doi.org/10.1063/1.4943003}, +eprint = { https://doi.org/10.1063/1.4943003} +} + +@article{Olevano_2019, +author = {Olevano,Valerio and Toulouse,Julien and Schuck,Peter }, +title = {A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW+BSE and self-consistent RPA}, +journal = { J. Chem. Phys. }, +volume = {150}, +number = {8}, +pages = {084112}, +year = {2019}, +doi = {10.1063/1.5080330}, +URL = { https://doi.org/10.1063/1.5080330}, +eprint = { https://doi.org/10.1063/1.5080330} +} + + + +%%% GW and Bethe-Salpeter core levels + +@article{Olovsson_2009, + doi = {10.1088/0953-8984/21/10/104205}, + url = {https://doi.org/10.1088%2F0953-8984%2F21%2F10%2F104205}, + year = 2009, + month = {feb}, + publisher = {{IOP} Publishing}, + volume = {21}, + number = {10}, + pages = {104205}, + author = {W Olovsson and I Tanaka and P Puschnig and C Ambrosch-Draxl}, + title = {Near-edge structures from first principles all-electron Bethe{\textendash}Salpeter equation calculations}, + journal = {Journal of Physics: Condensed Matter}, + abstract = {We obtain x-ray absorption near-edge structures (XANES) by solving the equation of motion for the two-particle Green’s function ... } +} + +@article{Vinson_2011, + title = {Bethe-Salpeter equation calculations of core excitation spectra}, + author = {Vinson, J. and Rehr, J. J. and Kas, J. J. and Shirley, E. L.}, + journal = {Phys. Rev. B}, + volume = {83}, + issue = {11}, + pages = {115106}, + numpages = {7}, + year = {2011}, + month = {Mar}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.83.115106}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.83.115106} +} + + +%% Speed-up and algorythms + +@article{Almlof_1991, +title = "Elimination of energy denominators in M{\o}ller—Plesset perturbation theory by a Laplace transform approach", +journal = "Chem. Phys. Lett.", +volume = "181", +number = "4", +pages = "319 - 320", +year = "1991", +issn = "0009-2614", +doi = "https://doi.org/10.1016/0009-2614(91)80078-C", +url = "http://www.sciencedirect.com/science/article/pii/000926149180078C", +author = "Jan Alml{\"{o}}f", +abstract = "It is shown how the energy denominators encountered in various schemes for electronics structure calculation can be removed by a Laplace transform technique. The method is applicable to a wide variety of electronic structure calculations." +} +@article{Haser_1992, +author = {H{\"{a}}ser,Marco and Alml{\"{o}}f,Jan }, +title = {Laplace transform techniques in M{\o}ller–Plesset perturbation theory}, +journal = { J. Chem. Phys. }, +volume = {96}, +number = {1}, +pages = {489-494}, +year = {1992}, +doi = {10.1063/1.462485}, +URL = { https://doi.org/10.1063/1.462485}, +eprint = { https://doi.org/10.1063/1.462485} +} + +@article{Rojas_1995, + title = {Space-Time Method for Ab Initio Calculations of Self-Energies and Dielectric Response Functions of Solids}, + author = {Rojas, H. N. and Godby, R. W. and Needs, R. J.}, + journal = {Phys. Rev. Lett.}, + volume = {74}, + issue = {10}, + pages = {1827--1830}, + numpages = {0}, + year = {1995}, + month = {Mar}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevLett.74.1827}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.74.1827} +} + +@article{Walker_2006, + title = {Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy}, + author = {Walker, Brent and Saitta, A. Marco and Gebauer, Ralph and Baroni, Stefano}, + journal = {Phys. Rev. Lett.}, + volume = {96}, + issue = {11}, + pages = {113001}, + numpages = {4}, + year = {2006}, + month = {Mar}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevLett.96.113001}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.96.113001} +} + +@article{Bruneval_2008, + title = {Accurate $GW$ self-energies in a plane-wave basis using only a few empty states: Towards large systems}, + author = {Bruneval, Fabien and Gonze, Xavier}, + journal = {Phys. Rev. B}, + volume = {78}, + issue = {8}, + pages = {085125}, + numpages = {9}, + year = {2008}, + month = {Aug}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.78.085125}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.78.085125} +} + +@article{Fuchs_2008, + title = {Efficient $\mathcal{O}({N}^{2})$ approach to solve the Bethe-Salpeter equation for excitonic bound states}, + author = {Fuchs, F. and R\"odl, C. and Schleife, A. and Bechstedt, F.}, + journal = {Phys. Rev. B}, + volume = {78}, + issue = {8}, + pages = {085103}, + numpages = {13}, + year = {2008}, + month = {Aug}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.78.085103}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.78.085103} +} + + +@article{Giustino_2010, + title = {GW method with the self-consistent Sternheimer equation}, + author = {Giustino, Feliciano and Cohen, Marvin L. and Louie, Steven G.}, + journal = {Phys. Rev. B}, + volume = {81}, + issue = {11}, + pages = {115105}, + numpages = {17}, + year = {2010}, + month = {Mar}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.81.115105}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115105} +} + +@article{Umari_2010, + title = {GW quasiparticle spectra from occupied states only}, + author = {Umari, P. and Stenuit, Geoffrey and Baroni, Stefano}, + journal = {Phys. Rev. B}, + volume = {81}, + issue = {11}, + pages = {115104}, + numpages = {5}, + year = {2010}, + month = {Mar}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.81.115104}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115104} +} + +@article{Ljungberg_2015, + title = {Cubic-scaling iterative solution of the Bethe-Salpeter equation for finite systems}, + author = {Ljungberg, M. P. and Koval, P. and Ferrari, F. and Foerster, D. and S\'anchez-Portal, D.}, + journal = {Phys. Rev. B}, + volume = {92}, + issue = {7}, + pages = {075422}, + numpages = {18}, + year = {2015}, + month = {Aug}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.92.075422}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.92.075422} +} + + +%%% triplet instabilities + + +@article{Seeger_1977, +author = {Seeger,Rolf and Pople,John A. }, +title = {Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory}, +journal = { J. Chem. Phys. }, +volume = {66}, +number = {7}, +pages = {3045-3050}, +year = {1977}, +doi = {10.1063/1.434318}, +URL = { https://doi.org/10.1063/1.434318}, +eprint = { https://doi.org/10.1063/1.434318} +} + +@article{Bauernschmitt_1996, +author = {Bauernschmitt,Rüdiger and Ahlrichs,Reinhart }, +title = {Stability analysis for solutions of the closed shell Kohn–Sham equation}, +journal = { J. Chem. Phys. }, +volume = {104}, +number = {22}, +pages = {9047-9052}, +year = {1996}, +doi = {10.1063/1.471637}, +URL = { https://doi.org/10.1063/1.471637}, +eprint = { https://doi.org/10.1063/1.471637} +} + + + +@article{Sears_2011, +author = {Sears,John S. and Koerzdoerfer,Thomas and Zhang,Cai-Rong and Br{\'{e}}das,Jean-Luc }, +title = {Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals}, +journal = { J. Chem. Phys. }, +volume = {135}, +number = {15}, +pages = {151103}, +year = {2011}, +doi = {10.1063/1.3656734}, +URL = { https://doi.org/10.1063/1.3656734}, +eprint = { https://doi.org/10.1063/1.3656734} +} + + +@article{Jacquemin_2017b, +author = {Jacquemin, Denis and Duchemin, Ivan and Blondel, Aymeric and Blase, Xavier}, +title = {Benchmark of Bethe-Salpeter for Triplet Excited-States}, +journal = { J. Chem. Theory Comput. }, +volume = {13}, +number = {2}, +pages = {767-783}, +year = {2017}, +doi = {10.1021/acs.jctc.6b01169}, + note ={PMID: 28107000}, +URL = { https://doi.org/10.1021/acs.jctc.6b01169}, +eprint = { https://doi.org/10.1021/acs.jctc.6b01169} +} + + +@article{Rangel_2017, +author = {Rangel,Tonatiuh and Hamed,Samia M. and Bruneval,Fabien and Neaton,Jeffrey B. }, +title = {An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation}, +journal = { J. Chem. Phys. }, +volume = {146}, +number = {19}, +pages = {194108}, +year = {2017}, +doi = {10.1063/1.4983126}, +URL = { https://doi.org/10.1063/1.4983126}, +eprint = { https://doi.org/10.1063/1.4983126} +} + +@article{Holzer_2018, +author = {Holzer,Christof and Klopper,Wim }, +title = {Communication: A hybrid Bethe–Salpeter/time-dependent density-functional-theory approach for excitation energies}, +journal = { J. Chem. Phys. }, +volume = {149}, +number = {10}, +pages = {101101}, +year = {2018}, +doi = {10.1063/1.5051028}, +URL = { https://doi.org/10.1063/1.5051028}, +eprint = { https://doi.org/10.1063/1.5051028} +} + +%%% BSE correlation energy + + +@article{Olsen_2014, +author = {Olsen,Thomas and Thygesen,Kristian S. }, +title = {Static correlation beyond the random phase approximation: Dissociating H2 with the Bethe-Salpeter equation and time-dependent GW}, +journal = { J. Chem. Phys. }, +volume = {140}, +number = {16}, +pages = {164116}, +year = {2014}, +doi = {10.1063/1.4871875}, +URL = { https://doi.org/10.1063/1.4871875}, +eprint = { https://doi.org/10.1063/1.4871875} +} + +@article{Holzer_2018, +author = {Holzer,Christof and Gui,Xin and Harding,Michael E. and Kresse,Georg and Helgaker,Trygve and Klopper,Wim }, +title = {Bethe–Salpeter correlation energies of atoms and molecules}, +journal = { J. Chem. Phys. }, +volume = {149}, +number = {14}, +pages = {144106}, +year = {2018}, +doi = {10.1063/1.5047030}, +URL = { https://doi.org/10.1063/1.5047030}, +eprint = { https://doi.org/10.1063/1.5047030} +} + +@Article{Li_2020, + title={{Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation}}, + author={Jing Li and Ivan Duchemin and Xavier Blase and Valerio Olevano}, + journal={SciPost Phys.}, + volume={8}, + issue={2}, + pages={20}, + year={2020}, + publisher={SciPost}, + doi={10.21468/SciPostPhys.8.2.020}, + url={https://scipost.org/10.21468/SciPostPhys.8.2.020}, +} + +@Article{Loos_2020, + title={{ Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies }}, + author={ Pierre-François Loos and Anthony Scemama and Ivan Duchemin and Denis Jacquemin and Xavier Blase}, + journal={}, + volume={}, + issue={}, + pages={}, + year={2020} +} + +%%% Multi-reference systems, conical intersections .. + +@article{Kaczmarski_2010, + title = {Diabatic states of a photoexcited retinal chromophore from ab initio many-body perturbation theory}, + author = {Kaczmarski, Marcin S. and Ma, Yuchen and Rohlfing, Michael}, + journal = {Phys. Rev. B}, + volume = {81}, + issue = {11}, + pages = {115433}, + numpages = {9}, + year = {2010}, + month = {Mar}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.81.115433}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115433} +}