From a5205624e8a5b06c73b43a2beb2bcfd91370b608 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 7 Jan 2020 16:03:40 +0100 Subject: [PATCH] refs --- BSE-PES.bib | 958 +++++++++++++++++++++++++++------------------------- BSE-PES.tex | 4 +- 2 files changed, 506 insertions(+), 456 deletions(-) diff --git a/BSE-PES.bib b/BSE-PES.bib index f9645a3..7f9f45f 100644 --- a/BSE-PES.bib +++ b/BSE-PES.bib @@ -1,13 +1,60 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2020-01-04 21:20:13 +0100 +%% Created for Pierre-Francois Loos at 2020-01-07 16:02:18 +0100 %% Saved with string encoding Unicode (UTF-8) +@article{Ghosh_2018, + Author = {Ghosh, Soumen and Verma, Pragya and Cramer, Christopher J. and Gagliardi, Laura and Truhlar, Donald G.}, + Date-Added = {2020-01-07 16:02:08 +0100}, + Date-Modified = {2020-01-07 16:02:18 +0100}, + Doi = {10.1021/acs.chemrev.8b00193}, + Eprint = {https://doi.org/10.1021/acs.chemrev.8b00193}, + Journal = {Chem. Rev.}, + Number = {15}, + Pages = {7249--7292}, + Title = {Combining Wave Function Methods with Density Functional Theory for Excited States}, + Url = {https://doi.org/10.1021/acs.chemrev.8b00193}, + Volume = {118}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.8b00193}} + +@incollection{Grimme_2004a, + Author = {Stefan Grimme}, + Booktitle = {Reviews in Computational Chemistry}, + Chapter = {3}, + Date-Added = {2020-01-07 15:58:53 +0100}, + Date-Modified = {2020-01-07 16:01:07 +0100}, + Editor = {Kenny B. Lipkowitz and Raima Larter and Thomas R. Cundari}, + Pages = {153--218}, + Publisher = {{John Wiley \& Sons, Inc.}}, + Title = {Calculation of the Electronic Spectra of Large Molecules}, + Volume = {20}, + Year = {2004}} + +@article{Loos_2020a, + Author = {P. F. Loos and A. Scemama and D. Jacquemin}, + Date-Added = {2020-01-07 15:56:15 +0100}, + Date-Modified = {2020-01-07 15:57:41 +0100}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {submitted}, + Title = {The Quest for Highly-Accurate Excitation Energies: a Computational Perspective}, + Year = {2020}} + +@article{Gonzales_2012, + Author = {Gonz{\'a}lez, Leticia and Escudero, D. and Serrano-Andr\`es, L.}, + Date-Added = {2020-01-07 15:55:40 +0100}, + Date-Modified = {2020-01-07 15:57:20 +0100}, + Journal = {ChemPhysChem}, + Pages = {28--51}, + Title = {Progress and Challenges in the Calculation of Electronic Excited States}, + Volume = {13}, + Year = {2012}} + @article{Holzer_2018, Author = {Christof Holzer and Xin Gui and Michael E. Harding and Georg Kresse and Trygve Helgaker and Wim Klopper}, Date-Added = {2020-01-04 20:49:55 +0100}, @@ -12407,522 +12454,525 @@ Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.119.056402}, Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.119.056402}} - -%%%%%%%XAVIER XAVIER XAVIER %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% Early ab inito BSE calculations - @article{Albrecht_1998, - title = {Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors}, - author = {Albrecht, Stefan and Reining, Lucia and Del Sole, Rodolfo and Onida, Giovanni}, - journal = {Phys. Rev. Lett.}, - volume = {80}, - issue = {20}, - pages = {4510--4513}, - numpages = {0}, - year = {1998}, - month = {May}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.80.4510}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4510} -} + Author = {Albrecht, Stefan and Reining, Lucia and Del Sole, Rodolfo and Onida, Giovanni}, + Doi = {10.1103/PhysRevLett.80.4510}, + Issue = {20}, + Journal = {Phys. Rev. Lett.}, + Month = {May}, + Numpages = {0}, + Pages = {4510--4513}, + Publisher = {American Physical Society}, + Title = {Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4510}, + Volume = {80}, + Year = {1998}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4510}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.80.4510}} @article{Rohlfing_1998, - title = {Electron-Hole Excitations in Semiconductors and Insulators}, - author = {Rohlfing, Michael and Louie, Steven G.}, - journal = {Phys. Rev. Lett.}, - volume = {81}, - issue = {11}, - pages = {2312--2315}, - numpages = {0}, - year = {1998}, - month = {Sep}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.81.2312}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.81.2312} -} + Author = {Rohlfing, Michael and Louie, Steven G.}, + Doi = {10.1103/PhysRevLett.81.2312}, + Issue = {11}, + Journal = {Phys. Rev. Lett.}, + Month = {Sep}, + Numpages = {0}, + Pages = {2312--2315}, + Publisher = {American Physical Society}, + Title = {Electron-Hole Excitations in Semiconductors and Insulators}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.81.2312}, + Volume = {81}, + Year = {1998}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.81.2312}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.81.2312}} @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} -} + Author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.}, + Doi = {10.1103/PhysRevLett.80.4514}, + Issue = {20}, + Journal = {Phys. Rev. Lett.}, + Month = {May}, + Numpages = {0}, + Pages = {4514--4517}, + Publisher = {American Physical Society}, + Title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4514}, + Volume = {80}, + Year = {1998}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4514}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.80.4514}} @article{vanderHorst_1999, - title = {Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening}, - author = {van der Horst, J.-W. and Bobbert, P. A. and Michels, M. A. J. and Brocks, G. and Kelly, P. J.}, - journal = {Phys. Rev. Lett.}, - volume = {83}, - issue = {21}, - pages = {4413--4416}, - numpages = {0}, - year = {1999}, - month = {Nov}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.83.4413}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4413} -} - -%% Additional BSE benchmarks => Bruneval_2015 - -%% Pioneering BSE on molecular systems + Author = {van der Horst, J.-W. and Bobbert, P. A. and Michels, M. A. J. and Brocks, G. and Kelly, P. J.}, + Doi = {10.1103/PhysRevLett.83.4413}, + Issue = {21}, + Journal = {Phys. Rev. Lett.}, + Month = {Nov}, + Numpages = {0}, + Pages = {4413--4416}, + Publisher = {American Physical Society}, + Title = {Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4413}, + Volume = {83}, + Year = {1999}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4413}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.83.4413}} @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} -} + Author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla}, + Doi = {10.1103/PhysRevB.80.241405}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {4}, + Pages = {241405}, + Publisher = {American Physical Society}, + Title = {Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.80.241405}, + Volume = {80}, + Year = {2009}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.80.241405}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.80.241405}} @article{Pushchnig_2002, - title = {Suppression of Electron-Hole Correlations in 3D Polymer Materials}, - author = {Puschnig, Peter and Ambrosch-Draxl, Claudia}, - journal = {Phys. Rev. Lett.}, - volume = {89}, - issue = {5}, - pages = {056405}, - numpages = {4}, - year = {2002}, - month = {Jul}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.89.056405}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405} -} + Author = {Puschnig, Peter and Ambrosch-Draxl, Claudia}, + Doi = {10.1103/PhysRevLett.89.056405}, + Issue = {5}, + Journal = {Phys. Rev. Lett.}, + Month = {Jul}, + Numpages = {4}, + Pages = {056405}, + Publisher = {American Physical Society}, + Title = {Suppression of Electron-Hole Correlations in 3D Polymer Materials}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405}, + Volume = {89}, + Year = {2002}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.89.056405}} @article{Tiago_2003, - title = {Ab initio calculation of the electronic and optical properties of solid pentacene}, - author = {Tiago, Murilo L. and Northrup, John E. and Louie, Steven G.}, - journal = {Phys. Rev. B}, - volume = {67}, - issue = {11}, - pages = {115212}, - numpages = {6}, - year = {2003}, - month = {Mar}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.67.115212}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.67.115212} -} - + Author = {Tiago, Murilo L. and Northrup, John E. and Louie, Steven G.}, + Doi = {10.1103/PhysRevB.67.115212}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {6}, + Pages = {115212}, + Publisher = {American Physical Society}, + Title = {Ab initio calculation of the electronic and optical properties of solid pentacene}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.67.115212}, + Volume = {67}, + Year = {2003}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.67.115212}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.67.115212}} @article{Tiago_2008, -author = {Tiago, Murilo L. and Kent,P. R. C. and Hood,Randolph Q. and Reboredo,Fernando A. }, -title = {Neutral and charged excitations in carbon fullerenes from first-principles many-body theories}, -journal = {The Journal of Chemical Physics}, -volume = {129}, -number = {8}, -pages = {084311}, -year = {2008}, -doi = {10.1063/1.2973627}, -URL = { https://doi.org/10.1063/1.2973627}, -eprint = { https://doi.org/10.1063/1.2973627} -} + Author = {Tiago, Murilo L. and Kent,P. R. C. and Hood,Randolph Q. and Reboredo,Fernando A.}, + Doi = {10.1063/1.2973627}, + Eprint = {https://doi.org/10.1063/1.2973627}, + Journal = {The Journal of Chemical Physics}, + Number = {8}, + Pages = {084311}, + Title = {Neutral and charged excitations in carbon fullerenes from first-principles many-body theories}, + Url = {https://doi.org/10.1063/1.2973627}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2973627}} @article{Sai_2008, - title = {Optical spectra and exchange-correlation effects in molecular crystals}, - author = {Sai, Na and Tiago, Murilo L. and Chelikowsky, James R. and Reboredo, Fernando A.}, - journal = {Phys. Rev. B}, - volume = {77}, - issue = {16}, - pages = {161306}, - numpages = {4}, - year = {2008}, - month = {Apr}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.77.161306}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.77.161306} -} + Author = {Sai, Na and Tiago, Murilo L. and Chelikowsky, James R. and Reboredo, Fernando A.}, + Doi = {10.1103/PhysRevB.77.161306}, + Issue = {16}, + Journal = {Phys. Rev. B}, + Month = {Apr}, + Numpages = {4}, + Pages = {161306}, + Publisher = {American Physical Society}, + Title = {Optical spectra and exchange-correlation effects in molecular crystals}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.77.161306}, + Volume = {77}, + Year = {2008}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.77.161306}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.77.161306}} @article{Palumno_2009, -author = {Palummo,Maurizia and Hogan,Conor and Sottile,Francesco and Bagal\'{a},Paolo and Rubio,Angel }, -title = {Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation}, -journal = {The Journal of Chemical Physics}, -volume = {131}, -number = {8}, -pages = {084102}, -year = {2009}, -doi = {10.1063/1.3204938}, -URL = { https://doi.org/10.1063/1.3204938}, -eprint = { https://doi.org/10.1063/1.3204938} -} - + Author = {Palummo,Maurizia and Hogan,Conor and Sottile,Francesco and Bagal\'{a},Paolo and Rubio,Angel}, + Doi = {10.1063/1.3204938}, + Eprint = {https://doi.org/10.1063/1.3204938}, + Journal = {The Journal of Chemical Physics}, + Number = {8}, + Pages = {084102}, + Title = {Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation}, + Url = {https://doi.org/10.1063/1.3204938}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3204938}} @article{Rocca_2010, -author = {Rocca,Dario and Lu,Deyu and Galli,Giulia }, -title = {Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory}, -journal = {The Journal of Chemical Physics}, -volume = {133}, -number = {16}, -pages = {164109}, -year = {2010}, -doi = {10.1063/1.3494540}, -URL = { https://doi.org/10.1063/1.3494540}, -eprint = { https://doi.org/10.1063/1.3494540} -} + Author = {Rocca,Dario and Lu,Deyu and Galli,Giulia}, + Doi = {10.1063/1.3494540}, + Eprint = {https://doi.org/10.1063/1.3494540}, + Journal = {The Journal of Chemical Physics}, + Number = {16}, + Pages = {164109}, + Title = {Ab initio calculations of optical absorption spectra: Solution of the Bethe--Salpeter equation within density matrix perturbation theory}, + Url = {https://doi.org/10.1063/1.3494540}, + Volume = {133}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3494540}} @article{Sharifzadeh_2012, - title = {Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles}, - author = {Sharifzadeh, Sahar and Biller, Ariel and Kronik, Leeor and Neaton, Jeffrey B.}, - journal = {Phys. Rev. B}, - volume = {85}, - issue = {12}, - pages = {125307}, - numpages = {11}, - year = {2012}, - month = {Mar}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.85.125307}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.85.125307} -} + Author = {Sharifzadeh, Sahar and Biller, Ariel and Kronik, Leeor and Neaton, Jeffrey B.}, + Doi = {10.1103/PhysRevB.85.125307}, + Issue = {12}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {11}, + Pages = {125307}, + Publisher = {American Physical Society}, + Title = {Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.85.125307}, + Volume = {85}, + Year = {2012}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.85.125307}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.85.125307}} @article{Cudazzo_2012, - title = {Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene}, - author = {Cudazzo, Pierluigi and Gatti, Matteo and Rubio, Angel}, - journal = {Phys. Rev. B}, - volume = {86}, - issue = {19}, - pages = {195307}, - numpages = {8}, - year = {2012}, - month = {Nov}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.86.195307}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.86.195307} -} + Author = {Cudazzo, Pierluigi and Gatti, Matteo and Rubio, Angel}, + Doi = {10.1103/PhysRevB.86.195307}, + Issue = {19}, + Journal = {Phys. Rev. B}, + Month = {Nov}, + Numpages = {8}, + Pages = {195307}, + Publisher = {American Physical Society}, + Title = {Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.86.195307}, + Volume = {86}, + Year = {2012}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.86.195307}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.86.195307}} @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} -} + Author = {Ljungberg, M. P. and Koval, P. and Ferrari, F. and Foerster, D. and S\'anchez-Portal, D.}, + Doi = {10.1103/PhysRevB.92.075422}, + Issue = {7}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {18}, + Pages = {075422}, + Publisher = {American Physical Society}, + Title = {Cubic-scaling iterative solution of the Bethe-Salpeter equation for finite systems}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.92.075422}, + Volume = {92}, + Year = {2015}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.92.075422}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.92.075422}} @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} -} + Author = {Hirose, Daichi and Noguchi, Yoshifumi and Sugino, Osamu}, + Doi = {10.1103/PhysRevB.91.205111}, + Issue = {20}, + Journal = {Phys. Rev. B}, + Month = {May}, + Numpages = {8}, + Pages = {205111}, + Publisher = {American Physical Society}, + Title = {All-electron GW+Bethe-Salpeter calculations on small molecules}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.91.205111}, + Volume = {91}, + Year = {2015}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.91.205111}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.91.205111}} @article{Ziaei_2017, - title = {Simple many-body based screening mixing ansatz for improvement of $GW$/Bethe-Salpeter equation excitation energies of molecular systems}, - author = {Ziaei, Vafa and Bredow, Thomas}, - journal = {Phys. Rev. B}, - volume = {96}, - issue = {19}, - pages = {195115}, - numpages = {7}, - year = {2017}, - month = {Nov}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.96.195115}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.96.195115} -} + Author = {Ziaei, Vafa and Bredow, Thomas}, + Doi = {10.1103/PhysRevB.96.195115}, + Issue = {19}, + Journal = {Phys. Rev. B}, + Month = {Nov}, + Numpages = {7}, + Pages = {195115}, + Publisher = {American Physical Society}, + Title = {Simple many-body based screening mixing ansatz for improvement of $GW$/Bethe-Salpeter equation excitation energies of molecular systems}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.96.195115}, + Volume = {96}, + Year = {2017}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.96.195115}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.96.195115}} @article{Cocchi_2015, - title = {Bound excitons and many-body effects in x-ray absorption spectra of azobenzene-functionalized self-assembled monolayers}, - author = {Cocchi, Caterina and Draxl, Claudia}, - journal = {Phys. Rev. B}, - volume = {92}, - issue = {20}, - pages = {205105}, - numpages = {7}, - year = {2015}, - month = {Nov}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.92.205105}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.92.205105} -} + Author = {Cocchi, Caterina and Draxl, Claudia}, + Doi = {10.1103/PhysRevB.92.205105}, + Issue = {20}, + Journal = {Phys. Rev. B}, + Month = {Nov}, + Numpages = {7}, + Pages = {205105}, + Publisher = {American Physical Society}, + Title = {Bound excitons and many-body effects in x-ray absorption spectra of azobenzene-functionalized self-assembled monolayers}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.92.205105}, + Volume = {92}, + Year = {2015}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.92.205105}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.92.205105}} @article{Abramson_2017, - title = {Origins of Singlet Fission in Solid Pentacene from an ab initio Green's Function Approach}, - author = {Refaely-Abramson, Sivan and da Jornada, Felipe H. and Louie, Steven G. and Neaton, Jeffrey B.}, - journal = {Phys. Rev. Lett.}, - volume = {119}, - issue = {26}, - pages = {267401}, - numpages = {6}, - year = {2017}, - month = {Dec}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.119.267401}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.119.267401} -} - -%% CTs with BSE + Author = {Refaely-Abramson, Sivan and da Jornada, Felipe H. and Louie, Steven G. and Neaton, Jeffrey B.}, + Doi = {10.1103/PhysRevLett.119.267401}, + Issue = {26}, + Journal = {Phys. Rev. Lett.}, + Month = {Dec}, + Numpages = {6}, + Pages = {267401}, + Publisher = {American Physical Society}, + Title = {Origins of Singlet Fission in Solid Pentacene from an ab initio Green's Function Approach}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.119.267401}, + Volume = {119}, + Year = {2017}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.119.267401}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.119.267401}} @article{Lastra_2011, - title = {Renormalization of Optical Excitations in Molecules near a Metal Surface}, - author = {Garcia-Lastra, J. M. and Thygesen, K. S.}, - journal = {Phys. Rev. Lett.}, - volume = {106}, - issue = {18}, - pages = {187402}, - numpages = {4}, - year = {2011}, - month = {May}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.106.187402}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.106.187402} -} + Author = {Garcia-Lastra, J. M. and Thygesen, K. S.}, + Doi = {10.1103/PhysRevLett.106.187402}, + Issue = {18}, + Journal = {Phys. Rev. Lett.}, + Month = {May}, + Numpages = {4}, + Pages = {187402}, + Publisher = {American Physical Society}, + Title = {Renormalization of Optical Excitations in Molecules near a Metal Surface}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Volume = {106}, + Year = {2011}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.106.187402}} + @article{Blase_2011b, -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} -} + Author = {Blase,X. and Attaccalite,C.}, + Doi = {10.1063/1.3655352}, + Eprint = {https://doi.org/10.1063/1.3655352}, + Journal = {Applied Physics Letters}, + Number = {17}, + Pages = {171909}, + Title = {Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach}, + Url = {https://doi.org/10.1063/1.3655352}, + Volume = {99}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3655352}} @article{Baumeier_2012, -author = {Baumeier, Bj\"{o}rn 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} -} + Author = {Baumeier, Bj\"{o}rn and Andrienko, Denis and Rohlfing, Michael}, + Doi = {10.1021/ct300311x}, + Eprint = {https://doi.org/10.1021/ct300311x}, + Journal = {Journal of Chemical Theory and Computation}, + Note = {PMID: 26592120}, + Number = {8}, + Pages = {2790-2795}, + Title = {Frenkel and Charge-Transfer Excitations in Donor--acceptor Complexes from Many-Body Green's Functions Theory}, + Url = {https://doi.org/10.1021/ct300311x}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct300311x}} @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} -} + Author = {Duchemin, I. and Deutsch, T. and Blase, X.}, + Doi = {10.1103/PhysRevLett.109.167801}, + Issue = {16}, + Journal = {Phys. Rev. Lett.}, + Month = {Oct}, + Numpages = {6}, + Pages = {167801}, + Publisher = {American Physical Society}, + Title = {Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801}, + Volume = {109}, + Year = {2012}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.109.167801}} @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} -} - + Author = {Cudazzo, Pierluigi and Gatti, Matteo and Rubio, Angel and Sottile, Francesco}, + Doi = {10.1103/PhysRevB.88.195152}, + Issue = {19}, + Journal = {Phys. Rev. B}, + Month = {Nov}, + Numpages = {5}, + Pages = {195152}, + Publisher = {American Physical Society}, + Title = {Frenkel versus charge-transfer exciton dispersion in molecular crystals}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.88.195152}, + Volume = {88}, + Year = {2013}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.88.195152}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.88.195152}} @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} -} - - -%%% Benchmark and advocating evGW calculations - + Author = {Ziaei,Vafa and Bredow,Thomas}, + Doi = {10.1063/1.4966920}, + Eprint = {https://doi.org/10.1063/1.4966920}, + Journal = {The Journal of Chemical Physics}, + Number = {17}, + Pages = {174305}, + Title = {GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment}, + Url = {https://doi.org/10.1063/1.4966920}, + Volume = {145}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4966920}} @article{Rangel16, -author = {Rangel, Tonatiuh and Hamed, Samia M. and Bruneval, Fabien and Neaton, Jeffrey B.}, -title = {Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes}, -journal = {Journal of Chemical Theory and Computation}, -volume = {12}, -number = {6}, -pages = {2834-2842}, -year = {2016}, -doi = {10.1021/acs.jctc.6b00163}, - note ={PMID: 27123935}, -URL = { https://doi.org/10.1021/acs.jctc.6b00163}, -eprint = { https://doi.org/10.1021/acs.jctc.6b00163} -} - + Author = {Rangel, Tonatiuh and Hamed, Samia M. and Bruneval, Fabien and Neaton, Jeffrey B.}, + Doi = {10.1021/acs.jctc.6b00163}, + Eprint = {https://doi.org/10.1021/acs.jctc.6b00163}, + Journal = {Journal of Chemical Theory and Computation}, + Note = {PMID: 27123935}, + Number = {6}, + Pages = {2834-2842}, + Title = {Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes}, + Url = {https://doi.org/10.1021/acs.jctc.6b00163}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00163}} @article{Kaplan_2018, -author = {Kaplan, F. and Harding, M. E. and Seiler, C. and Weigend, F. and Evers, F. and van Setten, M. J.}, -title = {Quasi-Particle Self-Consistent GW for Molecules}, -journal = {Journal of Chemical Theory and Computation}, -volume = {12}, -number = {6}, -pages = {2528-2541}, -year = {2016}, -doi = {10.1021/acs.jctc.5b01238}, - note ={PMID: 27168352}, -URL = { https://doi.org/10.1021/acs.jctc.5b01238}, -eprint = { https://doi.org/10.1021/acs.jctc.5b01238} -} - -%%% BSE gradients + Author = {Kaplan, F. and Harding, M. E. and Seiler, C. and Weigend, F. and Evers, F. and van Setten, M. J.}, + Doi = {10.1021/acs.jctc.5b01238}, + Eprint = {https://doi.org/10.1021/acs.jctc.5b01238}, + Journal = {Journal of Chemical Theory and Computation}, + Note = {PMID: 27168352}, + Number = {6}, + Pages = {2528-2541}, + Title = {Quasi-Particle Self-Consistent GW for Molecules}, + Url = {https://doi.org/10.1021/acs.jctc.5b01238}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01238}} @article{Beigi_2003, - title = {Excited-State Forces within a First-Principles Green's Function Formalism}, - author = {Ismail-Beigi, Sohrab and Louie, Steven G.}, - journal = {Phys. Rev. Lett.}, - volume = {90}, - issue = {7}, - pages = {076401}, - numpages = {4}, - year = {2003}, - month = {Feb}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.90.076401}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.90.076401} -} - -%% GW gradients + Author = {Ismail-Beigi, Sohrab and Louie, Steven G.}, + Doi = {10.1103/PhysRevLett.90.076401}, + Issue = {7}, + Journal = {Phys. Rev. Lett.}, + Month = {Feb}, + Numpages = {4}, + Pages = {076401}, + Publisher = {American Physical Society}, + Title = {Excited-State Forces within a First-Principles Green's Function Formalism}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.90.076401}, + Volume = {90}, + Year = {2003}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.90.076401}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.90.076401}} @article{Lazzeri_2008, - title = {Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite}, - author = {Lazzeri, Michele and Attaccalite, Claudio and Wirtz, Ludger and Mauri, Francesco}, - journal = {Phys. Rev. B}, - volume = {78}, - issue = {8}, - pages = {081406}, - numpages = {4}, - year = {2008}, - month = {Aug}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.78.081406}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.78.081406} -} + Author = {Lazzeri, Michele and Attaccalite, Claudio and Wirtz, Ludger and Mauri, Francesco}, + Doi = {10.1103/PhysRevB.78.081406}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {4}, + Pages = {081406}, + Publisher = {American Physical Society}, + Title = {Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.78.081406}, + Volume = {78}, + Year = {2008}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.78.081406}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.78.081406}} @article{Faber_2011b, - title = {Electron-phonon coupling in the C${}_{60}$ fullerene within the many-body $GW$ approach}, - author = {Faber, Carina and Janssen, Jonathan Laflamme and C\^ot\'e, Michel and Runge, E. and Blase, X.}, - journal = {Phys. Rev. B}, - volume = {84}, - issue = {15}, - pages = {155104}, - numpages = {5}, - year = {2011}, - month = {Oct}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.84.155104}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.84.155104} -} + Author = {Faber, Carina and Janssen, Jonathan Laflamme and C\^ot\'e, Michel and Runge, E. and Blase, X.}, + Doi = {10.1103/PhysRevB.84.155104}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Oct}, + Numpages = {5}, + Pages = {155104}, + Publisher = {American Physical Society}, + Title = {Electron-phonon coupling in the C${}_{60}$ fullerene within the many-body $GW$ approach}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.84.155104}, + Volume = {84}, + Year = {2011}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.84.155104}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.84.155104}} @article{Yin_2013, - title = {Correlation-Enhanced Electron-Phonon Coupling: Applications of $GW$ and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-${T}_{c}$ Superconductors}, - author = {Yin, Z. P. and Kutepov, A. and Kotliar, G.}, - journal = {Phys. Rev. X}, - volume = {3}, - issue = {2}, - pages = {021011}, - numpages = {20}, - year = {2013}, - month = {May}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevX.3.021011}, - url = {https://link.aps.org/doi/10.1103/PhysRevX.3.021011} -} + Author = {Yin, Z. P. and Kutepov, A. and Kotliar, G.}, + Doi = {10.1103/PhysRevX.3.021011}, + Issue = {2}, + Journal = {Phys. Rev. X}, + Month = {May}, + Numpages = {20}, + Pages = {021011}, + Publisher = {American Physical Society}, + Title = {Correlation-Enhanced Electron-Phonon Coupling: Applications of $GW$ and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-${T}_{c}$ Superconductors}, + Url = {https://link.aps.org/doi/10.1103/PhysRevX.3.021011}, + Volume = {3}, + Year = {2013}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevX.3.021011}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevX.3.021011}} @article{Faber_2015, - title = {Exploring approximations to the $GW$ self-energy ionic gradients}, - author = {Faber, C. and Boulanger, P. and Attaccalite, C. and Cannuccia, E. and Duchemin, I. and Deutsch, T. and Blase, X.}, - journal = {Phys. Rev. B}, - volume = {91}, - issue = {15}, - pages = {155109}, - numpages = {9}, - year = {2015}, - month = {Apr}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.91.155109}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.91.155109} -} + Author = {Faber, C. and Boulanger, P. and Attaccalite, C. and Cannuccia, E. and Duchemin, I. and Deutsch, T. and Blase, X.}, + Doi = {10.1103/PhysRevB.91.155109}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Apr}, + Numpages = {9}, + Pages = {155109}, + Publisher = {American Physical Society}, + Title = {Exploring approximations to the $GW$ self-energy ionic gradients}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.91.155109}, + Volume = {91}, + Year = {2015}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.91.155109}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.91.155109}} @article{Montserrat_2016, - title = {Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines}, - author = {Monserrat, Bartomeu}, - journal = {Phys. Rev. B}, - volume = {93}, - issue = {10}, - pages = {100301}, - numpages = {6}, - year = {2016}, - month = {Mar}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.93.100301}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.93.100301} -} + Author = {Monserrat, Bartomeu}, + Doi = {10.1103/PhysRevB.93.100301}, + Issue = {10}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {6}, + Pages = {100301}, + Publisher = {American Physical Society}, + Title = {Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.93.100301}, + Volume = {93}, + Year = {2016}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.100301}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.93.100301}} @article{Zhenglu_2019, - title = {Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the $GW$ Method: Correlation-Enhanced Interactions and Superconductivity in ${\mathrm{Ba}}_{1\ensuremath{-}x}{\mathrm{K}}_{x}{\mathrm{BiO}}_{3}$}, - author = {Li, Zhenglu and Antonius, Gabriel and Wu, Meng and da Jornada, Felipe H. and Louie, Steven G.}, - journal = {Phys. Rev. Lett.}, - volume = {122}, - issue = {18}, - pages = {186402}, - numpages = {6}, - year = {2019}, - month = {May}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.122.186402}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.122.186402} -} - -%%% BSE electron gaz + Author = {Li, Zhenglu and Antonius, Gabriel and Wu, Meng and da Jornada, Felipe H. and Louie, Steven G.}, + Doi = {10.1103/PhysRevLett.122.186402}, + Issue = {18}, + Journal = {Phys. Rev. Lett.}, + Month = {May}, + Numpages = {6}, + Pages = {186402}, + Publisher = {American Physical Society}, + Title = {Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the $GW$ Method: Correlation-Enhanced Interactions and Superconductivity in ${\mathrm{Ba}}_{1\ensuremath{-}x}{\mathrm{K}}_{x}{\mathrm{BiO}}_{3}$}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.122.186402}, + Volume = {122}, + Year = {2019}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.122.186402}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.122.186402}} @article{Maggio_2016, - title = {Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation}, - author = {Maggio, Emanuele and Kresse, Georg}, - journal = {Phys. Rev. B}, - volume = {93}, - issue = {23}, - pages = {235113}, - numpages = {12}, - year = {2016}, - month = {Jun}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.93.235113}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.93.235113} -} + Author = {Maggio, Emanuele and Kresse, Georg}, + Doi = {10.1103/PhysRevB.93.235113}, + Issue = {23}, + Journal = {Phys. Rev. B}, + Month = {Jun}, + Numpages = {12}, + Pages = {235113}, + Publisher = {American Physical Society}, + Title = {Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.93.235113}, + Volume = {93}, + Year = {2016}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.235113}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.93.235113}} diff --git a/BSE-PES.tex b/BSE-PES.tex index 68eddc0..9c9f716 100644 --- a/BSE-PES.tex +++ b/BSE-PES.tex @@ -189,8 +189,8 @@ Our aim is to know whether or not the BSE formalism is able to reproduce faithfu The features of ground- and excited-state potential energy surfaces (PES) are critical for the faithful description and a deeper understanding of photochemical and photophysical processes. \cite{Bernardi_1996,Olivucci_2010,Robb_2007} For example, chemoluminescence, fluorescence and other related processes are associated with geometric relaxation of excited states, and structural changes upon electronic excitation. \cite{Navizet_2011} Reliable predictions of these mechanisms which have attracted much experimental and theoretical interest lately require exploring the ground- and excited-state PES. -From a theoretical point of view, the accurate prediction of excited electronic states remains a challenge, especially for large systems where state-of-the-art computational techniques (such as multiconfigurational methods \cite{Andersson_1990,Andersson_1992,Roos_1996,Angeli_2001}) cannot be afforded. -For such systems, one has to rely on more approximate, yet computationally cheaper approaches. +From a theoretical point of view, the accurate prediction of excited electronic states remains a challenge, \cite{Gonzales_2012, Loos_2020a} especially for large systems where state-of-the-art computational techniques (such as multiconfigurational methods \cite{Andersson_1990,Andersson_1992,Roos_1996,Angeli_2001}) cannot be afforded. +For such systems, one has to rely on more approximate, yet computationally cheaper approaches. \cite{Grimme_2004a,Ghosh_2018} For the last two decades, time-dependent density-functional theory (TD-DFT) \cite{Casida} has been the go-to method to compute absorption and emission spectra in large molecular systems. At a relatively low computational cost, TD-DFT can provide accurate vertical and adiabatic transition energies for low-lying excited states of organic molecules with a typical error of $0.2$--$0.4$ eV. \cite{Loos_2019b}