PTEROSOR/BSE_JPCLperspective
10
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

abstract

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-05-27 13:44:21 +02:00
parent 17f5a17b7d
commit 437d10ea47
4 changed files with 110 additions and 125 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

215
Manuscript/BSE_JPCL.bib
View File

@ -1,7 +1,7 @@
%% This BibTeX bibliography file was created using BibDesk. %% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/ %% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2020-05-25 11:57:31 +0200 %% Created for Pierre-Francois Loos at 2020-05-26 17:26:29 +0200
%% Saved with string encoding Unicode (UTF-8) %% Saved with string encoding Unicode (UTF-8)
@ -2002,9 +2002,9 @@
@article{Schirmer_1982, @article{Schirmer_1982,
Author = {Jochen Schirmer}, Author = {Jochen Schirmer},
Date-Added = {2020-05-18 21:40:28 +0200}, Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200}, Date-Modified = {2020-05-26 17:17:22 +0200},
Doi = {10.1103/PhysRevA.26.2395}, Doi = {10.1103/PhysRevA.26.2395},
Journal = PRA, Journal = {Phys. Rev. A},
Pages = {2395--2416}, Pages = {2395--2416},
Title = {Beyond the Random-Phase Approximation: a new Approximation Scheme for the Polarization Propagator}, Title = {Beyond the Random-Phase Approximation: a new Approximation Scheme for the Polarization Propagator},
Volume = 26, Volume = 26,
@ -14435,128 +14435,113 @@
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.235113}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.235113},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.93.235113}} Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.93.235113}}
%%% PCM and QM/MM
@article{Baumeier_2014, @article{Baumeier_2014,
author = {Baumeier, Björn and Rohlfing, Michael and Andrienko, Denis}, Author = {Baumeier, Bj{\"o}rn and Rohlfing, Michael and Andrienko, Denis},
title = {Electronic Excitations in Push–Pull Oligomers and Their Complexes with Fullerene from Many-Body Green’s Functions Theory with Polarizable Embedding}, Doi = {10.1021/ct500479f},
journal = { J. Chem. Theory Comput. }, Eprint = {https://doi.org/10.1021/ct500479f},
volume = {10}, Journal = {J. Chem. Theory Comput.},
number = {8}, Note = {PMID: 26588281},
pages = {3104-3110}, Number = {8},
year = {2014}, Pages = {3104-3110},
doi = {10.1021/ct500479f}, Title = {Electronic Excitations in Push--Pull Oligomers and Their Complexes with Fullerene from Many-Body Green's Functions Theory with Polarizable Embedding},
note ={PMID: 26588281}, Url = {https://doi.org/10.1021/ct500479f},
URL = { https://doi.org/10.1021/ct500479f}, Volume = {10},
eprint = { https://doi.org/10.1021/ct500479f} Year = {2014},
} Bdsk-Url-1 = {https://doi.org/10.1021/ct500479f}}
@article{Duchemin_2016, @article{Duchemin_2016,
author = {Duchemin,Ivan and Jacquemin,Denis and Blase,Xavier }, Author = {Duchemin,Ivan and Jacquemin,Denis and Blase,Xavier},
title = {Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach}, Doi = {10.1063/1.4946778},
journal = { J. Chem. Phys. }, Eprint = {https://doi.org/10.1063/1.4946778},
volume = {144}, Journal = {J. Chem. Phys.},
number = {16}, Number = {16},
pages = {164106}, Pages = {164106},
year = {2016}, Title = {Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach},
doi = {10.1063/1.4946778}, Url = {https://doi.org/10.1063/1.4946778},
URL = { https://doi.org/10.1063/1.4946778}, Volume = {144},
eprint = { https://doi.org/10.1063/1.4946778} Year = {2016},
} Bdsk-Url-1 = {https://doi.org/10.1063/1.4946778}}
@article{Li_2016, @article{Li_2016,
author = {Li, Jing and D’Avino, Gabriele and Duchemin, Ivan and Beljonne, David and Blase, Xavier}, Author = {Li, Jing and D'Avino, Gabriele and Duchemin, Ivan and Beljonne, David and Blase, Xavier},
title = {Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids}, Doi = {10.1021/acs.jpclett.6b01302},
journal = { J. Phys. Chem. Lett. }, Eprint = {https://doi.org/10.1021/acs.jpclett.6b01302},
volume = {7}, Journal = {J. Phys. Chem. Lett.},
number = {14}, Note = {PMID: 27388926},
pages = {2814-2820}, Number = {14},
year = {2016}, Pages = {2814-2820},
doi = {10.1021/acs.jpclett.6b01302}, Title = {Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids},
note ={PMID: 27388926}, Url = {https://doi.org/10.1021/acs.jpclett.6b01302},
URL = { https://doi.org/10.1021/acs.jpclett.6b01302}, Volume = {7},
eprint = { https://doi.org/10.1021/acs.jpclett.6b01302} Year = {2016},
} Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.6b01302}}
@article{Varsano_2016, @article{Varsano_2016,
doi = {10.1088/0953-8984/29/1/013002}, Author = {Daniele Varsano and Stefano Caprasecca and Emanuele Coccia},
url = {https://doi.org/10.1088%2F0953-8984%2F29%2F1%2F013002}, Doi = {10.1088/0953-8984/29/1/013002},
year = 2016, Journal = {J. Phys.: Cond. Matt.},
month = {nov}, Month = {nov},
publisher = {{IOP} Publishing}, Number = {1},
volume = {29}, Pages = {013002},
number = {1}, Publisher = {{IOP} Publishing},
pages = {013002}, Title = {Theoretical description of protein field effects on electronic excitations of biological chromophores},
author = {Daniele Varsano and Stefano Caprasecca and Emanuele Coccia}, Url = {https://doi.org/10.1088%2F0953-8984%2F29%2F1%2F013002},
title = {Theoretical description of protein field effects on electronic excitations of biological chromophores}, Volume = {29},
journal = {J. Phys.: Cond. Matt.}, Year = 2016,
} Bdsk-Url-1 = {https://doi.org/10.1088%2F0953-8984%2F29%2F1%2F013002},
@Article{Duchemin_2018, Bdsk-Url-2 = {https://doi.org/10.1088/0953-8984/29/1/013002}}
author ="Duchemin, Ivan and Guido, Ciro A. and Jacquemin, Denis and Blase, Xavier",
title ="The Bethe–Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features", @article{Duchemin_2018,
journal ="Chem. Sci.", Author = {Duchemin, Ivan and Guido, Ciro A. and Jacquemin, Denis and Blase, Xavier},
year ="2018", Doi = {10.1039/C8SC00529J},
volume ="9", Issue = {19},
issue ="19", Journal = {Chem. Sci.},
pages ="4430-4443", Pages = {4430-4443},
publisher ="The Royal Society of Chemistry", Publisher = {The Royal Society of Chemistry},
doi ="10.1039/C8SC00529J", Title = {The Bethe--Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features},
url ="http://dx.doi.org/10.1039/C8SC00529J" Url = {http://dx.doi.org/10.1039/C8SC00529J},
} Volume = {9},
Year = {2018},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8SC00529J}}
@article{Tirimbo_2020, @article{Tirimbo_2020,
author = {Tirimb\`{o},G. and Sundaram,V. and \c{C}aylak,O. and Scharpach,W. and Sijen,J. and Junghans,C. and Brown,J. and Ruiz,F. Zapata and Renaud,N. and Wehner,J. and Baumeier,B. }, Author = {Tirimb\`{o},G. and Sundaram,V. and \c{C}aylak,O. and Scharpach,W. and Sijen,J. and Junghans,C. and Brown,J. and Ruiz,F. Zapata and Renaud,N. and Wehner,J. and Baumeier,B.},
title = {Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP}, Doi = {10.1063/1.5144277},
journal = { J. Chem. Phys. }, Eprint = {https://doi.org/10.1063/1.5144277},
volume = {152}, Journal = {J. Chem. Phys.},
number = {11}, Number = {11},
pages = {114103}, Pages = {114103},
year = {2020}, Title = {Excited-state electronic structure of molecules using many-body Green's functions: Quasiparticles and electron--hole excitations with VOTCA-XTP},
doi = {10.1063/1.5144277}, Url = {https://doi.org/10.1063/1.5144277},
URL = { https://doi.org/10.1063/1.5144277}, Volume = {152},
eprint = { https://doi.org/10.1063/1.5144277} Year = {2020},
} Bdsk-Url-1 = {https://doi.org/10.1063/1.5144277}}
@Article{Li_2019,
author ="Li, Jing and Duchemin, Ivan and Roscioni, Otello Maria and Friederich, Pascal and Anderson, Marie and Da Como, Enrico and Kociok-K\"{o}hn, Gabriele and Wenzel, Wolfgang and Zannoni, Claudio and Beljonne, David and Blase, Xavier and D{'}Avino, Gabriele",
title ="Host dependence of the electron affinity of molecular dopants",
journal ="Mater. Horiz.",
year ="2019",
volume ="6",
issue ="1",
pages ="107-114",
publisher ="The Royal Society of Chemistry",
doi ="10.1039/C8MH00921J",
url ="http://dx.doi.org/10.1039/C8MH00921J"
}
@article{Cammi_2005, @article{Cammi_2005,
author = {Cammi,R. and Corni,S. and Mennucci,B. and Tomasi,J. }, Author = {Cammi,R. and Corni,S. and Mennucci,B. and Tomasi,J.},
title = {Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models}, Doi = {10.1063/1.1867373},
journal = {The Journal of Chemical Physics}, Eprint = {https://doi.org/10.1063/1.186737},
volume = {122}, Journal = {The Journal of Chemical Physics},
number = {10}, Number = {10},
pages = {104513}, Pages = {104513},
year = {2005}, Title = {Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models},
doi = {10.1063/1.1867373}, Url = {https://doi.org/10.1063/1.1867373},
URL = { https://doi.org/10.1063/1.1867373}, Volume = {122},
eprint = { https://doi.org/10.1063/1.186737} Year = {2005},
} Bdsk-Url-1 = {https://doi.org/10.1063/1.1867373}}
@article{Huu_2020, @article{Huu_2020,
title = {Antiadiabatic View of Fast Environmental Effects on Optical Spectra}, Author = {Phan Huu, D. K. Andrea and Dhali, Rama and Pieroni, Carlotta and Di Maiolo, Francesco and Sissa, Cristina and Terenziani, Francesca and Painelli, Anna},
author = {Phan Huu, D. K. Andrea and Dhali, Rama and Pieroni, Carlotta and Di Maiolo, Francesco and Sissa, Cristina and Terenziani, Francesca and Painelli, Anna}, Doi = {10.1103/PhysRevLett.124.107401},
journal = {Phys. Rev. Lett.}, Issue = {10},
volume = {124}, Journal = {Phys. Rev. Lett.},
issue = {10}, Month = {Mar},
pages = {107401}, Numpages = {5},
numpages = {5}, Pages = {107401},
year = {2020}, Publisher = {American Physical Society},
month = {Mar}, Title = {Antiadiabatic View of Fast Environmental Effects on Optical Spectra},
publisher = {American Physical Society}, Url = {https://link.aps.org/doi/10.1103/PhysRevLett.124.107401},
doi = {10.1103/PhysRevLett.124.107401}, Volume = {124},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.124.107401} Year = {2020},
} Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.124.107401},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.124.107401}}

2
Manuscript/BSE_JPCL.tex
View File

@ -183,7 +183,7 @@
\begin{tocentry} \begin{tocentry}
\centering \centering
\includegraphics[width=\textwidth]{../TOC/TOC} \includegraphics[width=0.9\textwidth]{../TOC/TOC}
\end{tocentry} \end{tocentry}

BIN
TOC/TOC.pdf
View File

Binary file not shown.

18
TOC/TOC.tex
View File

@ -53,21 +53,21 @@
}; };
\node [comp2, align=center] (phys) [left=of BSE, xshift=-2cm] % \node [comp2, align=center] (phys) [left=of BSE, xshift=-2cm]
{\LARGE Molecules}; % {\LARGE Molecules};
\node [comp2, align=center] (chem) [below=of BSE, xshift=0cm] % \node [comp2, align=center] (chem) [below=of BSE, xshift=0cm]
{\LARGE Materials}; % {\LARGE Materials};
\node [comp2, align=center] (bio) [right=of BSE, xshift=2cm] % \node [comp2, align=center] (bio) [right=of BSE, xshift=2cm]
{\LARGE Clusters}; % {\LARGE Clusters};
\path \path
(KS) edge [->,color=black] node [right,black] {\LARGE Fundamental gap} (GW) (KS) edge [->,color=black] node [right,black] {\LARGE Fundamental gap} (GW)
(GW) edge [->,color=black] node [right,black] {\LARGE Excitonic effect} (BSE) (GW) edge [->,color=black] node [right,black] {\LARGE Excitonic effect} (BSE)
(BSE) edge [->,color=black] node [above,black] {} (phys) % (BSE) edge [->,color=black] node [above,black] {} (phys)
(BSE) edge [->,color=black] node [above,black] {} (chem) % (BSE) edge [->,color=black] node [above,black] {} (chem)
(BSE) edge [->,color=black] node [above,black] {} (bio) % (BSE) edge [->,color=black] node [above,black] {} (bio)
; ;