diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..f63b3e1 --- /dev/null +++ b/.gitignore @@ -0,0 +1,243 @@ +## Core latex/pdflatex auxiliary files: +*.aux +*.lof +*.log +*.lot +*.fls +*.out +*.toc +*.fmt +*.fot +*.cb +*.cb2 +.*.lb + +## Intermediate documents: +*.dvi +*.xdv +*-converted-to.* +# these rules might exclude image files for figures etc. +# *.ps +# *.eps +# *.pdf + +*.sw* +## Generated if empty string is given at "Please type another file name for output:" +.pdf + +## Bibliography auxiliary files (bibtex/biblatex/biber): +*.bbl +*.bcf +*.blg +*-blx.aux +*-blx.bib +*.run.xml + +## Build tool auxiliary files: +*.fdb_latexmk +*.synctex +*.synctex(busy) +*.synctex.gz +*.synctex.gz(busy) +*.pdfsync + +## Auxiliary and intermediate files from other packages: +# algorithms +*.alg +*.loa + +# achemso +acs-*.bib + +# amsthm +*.thm + +# beamer +*.nav +*.pre +*.snm +*.vrb + +# changes +*.soc + +# cprotect +*.cpt + +# elsarticle (documentclass of Elsevier journals) +*.spl + +# endnotes +*.ent + +# fixme +*.lox + +# feynmf/feynmp +*.mf +*.mp +*.t[1-9] +*.t[1-9][0-9] +*.tfm + +#(r)(e)ledmac/(r)(e)ledpar +*.end +*.?end +*.[1-9] +*.[1-9][0-9] +*.[1-9][0-9][0-9] +*.[1-9]R +*.[1-9][0-9]R +*.[1-9][0-9][0-9]R +*.eledsec[1-9] +*.eledsec[1-9]R +*.eledsec[1-9][0-9] +*.eledsec[1-9][0-9]R +*.eledsec[1-9][0-9][0-9] +*.eledsec[1-9][0-9][0-9]R + +# glossaries +*.acn +*.acr +*.glg +*.glo +*.gls +*.glsdefs + +# gnuplottex +*-gnuplottex-* + +# gregoriotex +*.gaux +*.gtex + +# htlatex +*.4ct +*.4tc +*.idv +*.lg +*.trc +*.xref + +# hyperref +*.brf + +# knitr +*-concordance.tex +# TODO Comment the next line if you want to keep your tikz graphics files +*.tikz +*-tikzDictionary + +# listings +*.lol + +# makeidx +*.idx +*.ilg +*.ind +*.ist + +# minitoc +*.maf +*.mlf +*.mlt +*.mtc[0-9]* +*.slf[0-9]* +*.slt[0-9]* +*.stc[0-9]* + +# minted +_minted* +*.pyg + +# morewrites +*.mw + +# nomencl +*.nlg +*.nlo +*.nls + +# pax +*.pax + +# pdfpcnotes +*.pdfpc + +# sagetex +*.sagetex.sage +*.sagetex.py +*.sagetex.scmd + +# scrwfile +*.wrt + +# sympy +*.sout +*.sympy +sympy-plots-for-*.tex/ + +# pdfcomment +*.upa +*.upb + +# pythontex +*.pytxcode +pythontex-files-*/ + +# thmtools +*.loe + +# TikZ & PGF +*.dpth +*.md5 +*.auxlock + +# todonotes +*.tdo + +# easy-todo +*.lod + +# xmpincl +*.xmpi + +# xindy +*.xdy + +# xypic precompiled matrices +*.xyc + +# endfloat +*.ttt +*.fff + +# Latexian +TSWLatexianTemp* + +## Editors: +# WinEdt +*.bak +*.sav + +# Texpad +.texpadtmp + +# Kile +*.backup + +# KBibTeX +*~[0-9]* + +# auto folder when using emacs and auctex +./auto/* +*.el + +# expex forward references with \gathertags +*-tags.tex + +# standalone packages +*.sta + +# generated if using elsarticle.cls +*.spl diff --git a/Data/.gitignore b/Data/.gitignore new file mode 100644 index 0000000..f63b3e1 --- /dev/null +++ b/Data/.gitignore @@ -0,0 +1,243 @@ +## Core latex/pdflatex auxiliary files: +*.aux +*.lof +*.log +*.lot +*.fls +*.out +*.toc +*.fmt +*.fot +*.cb +*.cb2 +.*.lb + +## Intermediate documents: +*.dvi +*.xdv +*-converted-to.* +# these rules might exclude image files for figures etc. +# *.ps +# *.eps +# *.pdf + +*.sw* +## Generated if empty string is given at "Please type another file name for output:" +.pdf + +## Bibliography auxiliary files (bibtex/biblatex/biber): +*.bbl +*.bcf +*.blg +*-blx.aux +*-blx.bib +*.run.xml + +## Build tool auxiliary files: +*.fdb_latexmk +*.synctex +*.synctex(busy) +*.synctex.gz +*.synctex.gz(busy) +*.pdfsync + +## Auxiliary and intermediate files from other packages: +# algorithms +*.alg +*.loa + +# achemso +acs-*.bib + +# amsthm +*.thm + +# beamer +*.nav +*.pre +*.snm +*.vrb + +# changes +*.soc + +# cprotect +*.cpt + +# elsarticle (documentclass of Elsevier journals) +*.spl + +# endnotes +*.ent + +# fixme +*.lox + +# feynmf/feynmp +*.mf +*.mp +*.t[1-9] +*.t[1-9][0-9] +*.tfm + +#(r)(e)ledmac/(r)(e)ledpar +*.end +*.?end +*.[1-9] +*.[1-9][0-9] +*.[1-9][0-9][0-9] +*.[1-9]R +*.[1-9][0-9]R 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PGF +*.dpth +*.md5 +*.auxlock + +# todonotes +*.tdo + +# easy-todo +*.lod + +# xmpincl +*.xmpi + +# xindy +*.xdy + +# xypic precompiled matrices +*.xyc + +# endfloat +*.ttt +*.fff + +# Latexian +TSWLatexianTemp* + +## Editors: +# WinEdt +*.bak +*.sav + +# Texpad +.texpadtmp + +# Kile +*.backup + +# KBibTeX +*~[0-9]* + +# auto folder when using emacs and auctex +./auto/* +*.el + +# expex forward references with \gathertags +*-tags.tex + +# standalone packages +*.sta + +# generated if using elsarticle.cls +*.spl diff --git a/Manuscript/Cover_Letter/CNRS_logo.pdf b/Manuscript/Cover_Letter/CNRS_logo.pdf new file mode 100644 index 0000000..954b3f7 Binary files /dev/null and b/Manuscript/Cover_Letter/CNRS_logo.pdf differ diff --git a/Manuscript/Cover_Letter/CoverLetter.tex b/Manuscript/Cover_Letter/CoverLetter.tex new file mode 100644 index 0000000..04cadbb --- /dev/null +++ b/Manuscript/Cover_Letter/CoverLetter.tex @@ -0,0 +1,31 @@ +\documentclass[10pt]{letter} +\usepackage{UPS_letterhead,color,mhchem,mathpazo,ragged2e} +\newcommand{\alert}[1]{\textcolor{red}{#1}} + +\begin{document} + +\begin{letter}% +{To the Editors of the Journal of X,} + +\opening{Dear Editors,} + +\justifying + +Please find enclosed our manuscript entitled \textit{``My article''}, +which we would like you to consider as a Regular Article in the \textit{Journal of X}. + +We suggest XXX as potential referees. + +We look forward to hearing from you soon. + +\closing{Sincerely,} + + +\end{letter} +\end{document} + + + + + + diff --git a/Manuscript/Cover_Letter/UPS_letterhead.sty b/Manuscript/Cover_Letter/UPS_letterhead.sty new file mode 100644 index 0000000..3f521cb --- /dev/null +++ b/Manuscript/Cover_Letter/UPS_letterhead.sty @@ -0,0 +1,70 @@ +%ANU etterhead Yves +%version 1.0 12/06/08 +%need to be improved + + +\RequirePackage{graphicx} + +%%%%%%%%%%%%%%%%%%%%% DEFINE USER-SPECIFIC MACROS BELOW %%%%%%%%%%%%%%%%%%%%% +\def\Who {Pierre-Fran\c{c}ois Loos} +\def\What {Dr} +\def\Where {Universit\'e Paul Sabatier} +\def\Address {Laboratoire de Chimie et Physique Quantiques} +\def\CityZip {Toulouse, France} +\def\Email {loos@irsamc.ups-tlse.fr} +\def\TEL {+33 5 61 55 73 39} +\def\URL {} % NOTE: use $\sim$ for tilde + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% MARGINS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\textwidth 6in +\textheight 9.25in +\oddsidemargin 0.25in +\evensidemargin 0.25in +\topmargin -1.50in +\longindentation 0.50\textwidth +\parindent 5ex + +%%%%%%%%%%%%%%%%%%%%%%%%%%% ADDRESS MACRO BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\address{ + \includegraphics[height=0.7in]{CNRS_logo.pdf} \hspace*{\fill}\includegraphics[height=0.7in]{UPS_logo.pdf} + \\ + \hrulefill + \\ + {\small \What~\Who\hspace*{\fill} Telephone:\ \TEL + \\ + \Where\hspace*{\fill} Email:\ \Email + \\ + \Address\hspace*{\fill} + \\ + \CityZip\hspace*{\fill} \URL} + } + +%%%%%%%%%%%%%%%%%%%%%%%%%%%% OTHER MACROS BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\signature{\What~\Who} + +\def\opening#1{\ifx\@empty\fromaddress + \thispagestyle{firstpage} + \hspace*{\longindendation}\today\par + \else \thispagestyle{empty} + {\centering\fromaddress \vspace{5\parskip} \\ +\today\hspace*{\fill}\par} + \fi + \vspace{3\parskip} + {\raggedright \toname \\ \toaddress \par}\vspace{3\parskip} + \noindent #1\par\raggedright\parindent 5ex\par + } + +%I do not know what does the macro below + +%\long\def\closing#1{\par\nobreak\vspace{\parskip} + %\stopbreaks + %\noindent + %\ifx\@empty\fromaddress\else + %\hspace*{\longindentation}\fi + %\parbox{\indentedwidth}{\raggedright + %\ignorespaces #1\vskip .65in + %\ifx\@empty\fromsig + %\else \fromsig \fi\strut} + %\vspace*{\fill} +% \par} diff --git a/Manuscript/Cover_Letter/UPS_logo.pdf b/Manuscript/Cover_Letter/UPS_logo.pdf new file mode 100644 index 0000000..ca9ecee Binary files /dev/null and b/Manuscript/Cover_Letter/UPS_logo.pdf differ diff --git a/Manuscript/Response_Letter/CNRS_logo.pdf b/Manuscript/Response_Letter/CNRS_logo.pdf new file mode 100644 index 0000000..954b3f7 Binary files /dev/null and b/Manuscript/Response_Letter/CNRS_logo.pdf differ diff --git a/Manuscript/Response_Letter/Response_Letter.tex b/Manuscript/Response_Letter/Response_Letter.tex new file mode 100644 index 0000000..c604909 --- /dev/null +++ b/Manuscript/Response_Letter/Response_Letter.tex @@ -0,0 +1,74 @@ +\documentclass[10pt]{letter} +\usepackage{UPS_letterhead,xcolor,mhchem,ragged2e,hyperref} +\newcommand{\alert}[1]{\textcolor{red}{#1}} +\definecolor{darkgreen}{HTML}{009900} + + +\begin{document} + +\begin{letter}% +{To the Editors of the Journal of X,} + +\opening{Dear Editors,} + +\justifying +Please find attached a revised version of the manuscript entitled +\begin{quote} + \textit{``My article''}. +\end{quote} +We thank the reviewers for their constructive comments. +Our detailed responses to their comments can be found below. +For convenience, changes are highlighted in red in the revised version of the manuscript. + +We look forward to hearing from you. + +\closing{Sincerely, the authors.} + +\newpage + +%%% REVIEWER 1 %%% +\noindent \textbf{\large Authors' answer to Reviewer \#1} + + +\begin{enumerate} + +\item +{This paper is good.} +\\ +\alert{ +bla bla bla +} + +\item +{This paper is bad.} +\\ +\alert{ +bla bla bla +} + +\end{enumerate} + +%%% REVIEWER 2 %%% +\noindent \textbf{\large Authors' answer to Reviewer \#2} + + +\begin{enumerate} + +\item +{This paper is good.} +\\ +\alert{ +bla bla bla +} + +\item +{This paper is bad.} +\\ +\alert{ +bla bla bla +} +\end{enumerate} + + +\end{letter} +\end{document} diff --git a/Manuscript/Response_Letter/UPS_letterhead.sty b/Manuscript/Response_Letter/UPS_letterhead.sty new file mode 100644 index 0000000..2e5f5bb --- /dev/null +++ b/Manuscript/Response_Letter/UPS_letterhead.sty @@ -0,0 +1,70 @@ +%ANU etterhead Yves +%version 1.0 12/06/08 +%need to be improved + + +\RequirePackage{graphicx} + +%%%%%%%%%%%%%%%%%%%%% DEFINE USER-SPECIFIC MACROS BELOW %%%%%%%%%%%%%%%%%%%%% +\def\Who {Pierre-Fran\c{c}ois Loos} +\def\What {Dr} +\def\Where {Universit\'e Paul Sabatier} +\def\Address {Laboratoire de Chimie et Physique Quantiques} +\def\CityZip {Toulouse, France} +\def\Email {loos@irsamc.ups-tlse.fr} +\def\TEL {+33 5 61 55 73 39} +\def\URL {} % NOTE: use $\sim$ for tilde + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% MARGINS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\textwidth 6in +\textheight 9.25in +\oddsidemargin 0.25in +\evensidemargin 0.25in +\topmargin -1.50in +\longindentation 0.50\textwidth +\parindent 5ex + +%%%%%%%%%%%%%%%%%%%%%%%%%%% ADDRESS MACRO BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\address{ + \includegraphics[height=0.7in]{CNRS_logo.pdf} \hspace*{\fill}\includegraphics[height=0.7in]{UPS_logo.pdf} + \\ + \hrulefill + \\ + {\small \What~\Who\hspace*{\fill} Telephone:\ \TEL + \\ + \Where\hspace*{\fill} Email:\ \Email + \\ + \Address\hspace*{\fill} + \\ + \CityZip\hspace*{\fill} \URL} + } + +%%%%%%%%%%%%%%%%%%%%%%%%%%%% OTHER MACROS BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\signature{\What~\Who} + +\def\opening#1{\ifx\@empty\fromaddress + \thispagestyle{firstpage} + \hspace*{\longindendation}\today\par + \else \thispagestyle{empty} + {\centering\fromaddress \vspace{5\parskip} \\ +\today\hspace*{\fill}\par} + \fi + \vspace{3\parskip} + {\raggedright \toname \\ \toaddress \par}\vspace{3\parskip} + \noindent #1\par\raggedright\parindent 5ex\par + } + +%I do not know what does the macro below + +%\long\def\closing#1{\par\nobreak\vspace{\parskip} + %\stopbreaks + %\noindent + %\ifx\@empty\fromaddress\else + %\hspace*{\longindentation}\fi + %\parbox{\indentedwidth}{\raggedright + %\ignorespaces #1\vskip .65in + %\ifx\@empty\fromsig + %\else \fromsig \fi\strut} + %\vspace*{\fill} +% \par} diff --git a/Manuscript/Response_Letter/UPS_logo.pdf b/Manuscript/Response_Letter/UPS_logo.pdf new file mode 100644 index 0000000..ca9ecee Binary files /dev/null and b/Manuscript/Response_Letter/UPS_logo.pdf differ diff --git a/Manuscript/my_article.bib b/Manuscript/my_article.bib new file mode 100644 index 0000000..2b77870 --- /dev/null +++ b/Manuscript/my_article.bib @@ -0,0 +1,13973 @@ +%% This BibTeX bibliography file was created using BibDesk. +%% http://bibdesk.sourceforge.net/ + +%% Created for Pierre-Francois Loos at 2021-11-05 09:35:47 +0100 + + +%% Saved with string encoding Unicode (UTF-8) + + + +@article{Burton_2021, + author = {Hugh G. A. Burton and David J. Wales}, + date-added = {2021-04-06 20:04:13 +0200}, + date-modified = {2021-04-06 20:04:18 +0200}, + doi = {10.1021/acs.jctc.0c00772}, + journal = {J. Chem. Theory Comput.}, + pages = {151}, + title = {{Energy Landscapes for Electronic Structure}}, + volume = {17}, + year = {2021}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c00772}} + +@article{Jake_2018, + author = {Jake,Lena C. and Henderson,Thomas M. and Scuseria,Gustavo E.}, + date-added = {2021-04-06 20:00:29 +0200}, + date-modified = {2021-04-06 20:00:34 +0200}, + doi = {10.1063/1.5010929}, + journal = {J. Chem. Phys.}, + number = {2}, + pages = {024109}, + title = {Hartree--Fock symmetry breaking around conical intersections}, + volume = {148}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1063/1.5010929}} + +@article{Henderson_2018, + author = {Henderson, Thomas M. and Jim{\'e}nez-Hoyos, Carlos A. and Scuseria, Gustavo E.}, + date-added = {2021-04-06 20:00:07 +0200}, + date-modified = {2021-04-06 20:00:16 +0200}, + doi = {10.1021/acs.jctc.7b01016}, + journal = {J. Chem. Theory Comput.}, + number = {2}, + pages = {649-659}, + title = {Magnetic Structure of Density Matrices}, + volume = {14}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.7b01016}} + +@inbook{Stuber_2003, + address = {Dordrecht}, + author = {Stuber, J and Paldus, J}, + booktitle = {Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov L\"{o}wdin}, + date-added = {2021-04-06 19:57:05 +0200}, + date-modified = {2021-04-06 19:57:09 +0200}, + editor = {Br\"{a}ndas, E J and Kryachko, E S}, + pages = {67}, + publisher = {Kluwer Academic}, + title = {{Symmetry Breaking in the Independent Particle Model}}, + volume = {1}, + year = {2003}} + +@article{Matthews_2020, + author = {Matthews,Devin A. and Cheng,Lan and Harding,Michael E. and Lipparini,Filippo and Stopkowicz,Stella and Jagau,Thomas-C. and Szalay,P{\'e}ter G. and Gauss,J{\"u}rgen and Stanton,John F.}, + date-added = {2021-04-05 21:46:31 +0200}, + date-modified = {2021-04-05 21:47:40 +0200}, + doi = {10.1063/5.0004837}, + journal = {J. Chem. Phys.}, + number = {21}, + pages = {214108}, + title = {Coupled-Cluster Techniques for Computational Chemistry: The CFOUR Program Package}, + volume = {152}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1063/5.0004837}} + +@book{HartshorneBook, + author = {R. Hartshorne}, + date-added = {2021-01-09 21:43:20 +0100}, + date-modified = {2021-01-09 21:43:52 +0100}, + edition = {1st}, + publisher = {Springer-Verlag}, + title = {Algebraic Geometry}, + year = {1977}} + +@article{Kollmar_2003, + author = {Kollmar,Christian and He{\ss},Bernd A.}, + date-added = {2021-01-07 13:23:38 +0100}, + date-modified = {2021-01-09 22:11:32 +0100}, + doi = {10.1063/1.1590635}, + journal = {J. Chem. Phys.}, + number = {9}, + pages = {4655-4661}, + title = {A new approach to density matrix functional theory}, + volume = {119}, + year = {2003}, + bdsk-url-1 = {https://doi.org/10.1063/1.1590635}} + +@article{Couty_1997, + author = {Couty, Marc and Hall, Michael B.}, + date-added = {2021-01-07 13:23:07 +0100}, + date-modified = {2021-01-09 22:11:05 +0100}, + doi = {10.1021/jp963953l}, + journal = {J. Phys. Chem. A}, + number = {37}, + pages = {6936-6944}, + title = {Generalized Molecular Orbital Theory II}, + volume = {101}, + year = {1997}, + bdsk-url-1 = {https://doi.org/10.1021/jp963953l}} + +@article{Kowalski_2001, + author = {Kowalski, K. and Piecuch, P.}, + date-added = {2021-01-07 11:30:50 +0100}, + date-modified = {2021-01-07 11:30:50 +0100}, + journal = {J. Chem. Phys.}, + pages = {643--651}, + title = {The Active-Space Equation-of-Motion Coupled-Cluster Methods for Excited Electronic States: Full EOMCCSDt}, + volume = {115}, + year = {2001}} + +@article{Kallay_2003, + author = {K{\'a}llay,Mih{\'a}ly and Gauss,J{\"u}rgen and Szalay,P{\'e}ter G.}, + date-added = {2021-01-07 11:30:18 +0100}, + date-modified = {2021-01-07 11:30:18 +0100}, + doi = {10.1063/1.1589003}, + eprint = {https://doi.org/10.1063/1.1589003}, + journal = {J. Chem. Phys.}, + pages = {2991--3004}, + title = {Analytic First Derivatives for General Coupled-Cluster and Configuration Interaction Models}, + volume = {119}, + year = {2003}, + bdsk-url-1 = {https://doi.org/10.1063/1.1589003}} + +@article{Kallay_2004, + author = {K{\'a}llay, Mih{\'a}ly and Gauss, J{\"u}rgen}, + date-added = {2021-01-07 11:30:18 +0100}, + date-modified = {2021-01-07 11:30:18 +0100}, + doi = {http://dx.doi.org/10.1063/1.1805494}, + journal = {J. Chem. Phys.}, + pages = {9257-9269}, + title = {Calculation of Excited-State Properties Using General Coupled-Cluster and Configuration-Interaction Models}, + volume = {121}, + year = {2004}, + bdsk-url-1 = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494}, + bdsk-url-2 = {http://dx.doi.org/10.1063/1.1805494}} + +@article{Kucharski_1991, + author = {Kucharski, Stanislaw A. and Bartlett, Rodney J.}, + date-added = {2021-01-07 11:30:06 +0100}, + date-modified = {2021-01-07 11:30:06 +0100}, + day = {01}, + doi = {10.1007/BF01117419}, + issn = {1432-2234}, + journal = {Theor. Chim. Acta}, + pages = {387--405}, + title = {Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Equations}, + volume = {80}, + year = {1991}, + bdsk-url-1 = {https://doi.org/10.1007/BF01117419}} + +@article{Kucharski_1992, + author = {Kucharski, S. A. and Bartlett, R. J.}, + date-added = {2021-01-07 11:30:06 +0100}, + date-modified = {2021-01-07 11:30:06 +0100}, + doi = {10.1063/1.463930}, + journal = {J. Chem. Phys.}, + pages = {4282}, + title = {The Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Method}, + volume = {97}, + year = {1992}, + bdsk-url-1 = {https://doi.org/10.1063/1.463930}} + +@article{Kucharski_2001, + author = {Stanis{\l}aw A. Kucharski and Marta W{\l}och and Monika Musia{\l} and Rodney J. Bartlett}, + date-added = {2021-01-07 11:30:06 +0100}, + date-modified = {2021-01-09 22:09:37 +0100}, + doi = {10.1063/1.1416173}, + journal = {J. Chem. Phys.}, + pages = {8263-8266}, + title = {Coupled-Cluster Theory for Excited Electronic States: The Full Equation-Of-Motion Coupled-Cluster Single, Double, and Triple Excitation Method}, + volume = {115}, + year = {2001}, + bdsk-url-1 = {https://doi.org/10.1063/1.1416173}} + +@article{Christiansen_1991, + author = {P. A. Christiansen}, + date-added = {2021-01-07 11:29:49 +0100}, + date-modified = {2021-01-07 11:29:49 +0100}, + doi = {10.1063/1.461491}, + journal = {J. Chem. Phys.}, + pages = {361-363}, + title = {Relativistic effective potentials in transition metal quantum Monte Carlo simulations}, + volume = {95}, + year = {1991}, + bdsk-url-1 = {https://doi.org/10.1063/1.461491}, + bdsk-url-2 = {http://dx.doi.org/10.1063/1.461491}} + +@article{Christiansen_1995, + author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen}, + date-added = {2021-01-07 11:29:49 +0100}, + date-modified = {2021-01-07 11:29:49 +0100}, + doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + pages = {409--418}, + title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2}, + url = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, + volume = {243}, + year = {1995}, + bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, + bdsk-url-2 = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}} + +@article{Christiansen_1995a, + author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen}, + date-added = {2021-01-07 11:29:49 +0100}, + date-modified = {2021-01-07 11:29:49 +0100}, + doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + pages = {409--418}, + title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2}, + volume = {243}, + year = {1995}, + bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, + bdsk-url-2 = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}} + +@article{Christiansen_1996, + author = {Christiansen, Ove and Olsen, Jeppe and J{\o}rgensen, Poul and Koch, Henrik and Malmqvist, Per-{\AA}ke}, + date-added = {2021-01-07 11:29:49 +0100}, + date-modified = {2021-01-09 22:06:27 +0100}, + doi = {10.1016/0009-2614(96)00974-8}, + file = {/home/antoinem/Zotero/storage/DDNQQ827/0009261496009748.html}, + journal = {Chem. Phys. Lett.}, + pages = {369--378}, + title = {On the Inherent Divergence in the {{M\o ller}}-{{Plesset}} Series. {{The}} Neon Atom \textemdash{} a Test Case}, + volume = {261}, + year = {1996}, + bdsk-url-1 = {https://doi.org/10.1016/0009-2614(96)00974-8}} + +@article{Christiansen_1996b, + author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen}, + date-added = {2021-01-07 11:29:49 +0100}, + date-modified = {2021-01-07 11:29:49 +0100}, + doi = {10.1063/1.472007}, + eprint = {http://dx.doi.org/10.1063/1.472007}, + journal = {J. Chem. Phys.}, + pages = {1451--1459}, + title = {Perturbative Triple Excitation Corrections to Coupled Cluster Singles and Doubles Excitation Energies}, + volume = {105}, + year = {1996}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.472007}} + +@article{Christiansen_1998a, + author = {Christiansen, Ove and Stanton, John F. and Gauss, J\"urgen}, + date-added = {2021-01-07 11:29:49 +0100}, + date-modified = {2021-01-07 11:29:49 +0100}, + doi = {10.1063/1.475801}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + language = {en}, + pages = {3987-4001}, + title = {A Coupled Cluster Study of the 1 {{1A1g}} and 1 {{1B2u}} States of Benzene}, + volume = {108}, + year = {1998}, + bdsk-url-1 = {https://doi.org/10.1063/1.475801}} + +@article{Christiansen_1998b, + abstract = {Abstract It is demonstrated that frequency-dependent response functions can conveniently be derived from the time-averaged quasienergy. The variational criteria for the quasienergy determines the time-evolution of the wave-function parameters and the time-averaged time-dependent Hellmann--Feynman theorem allows an identification of response functions as derivatives of the quasienergy. The quasienergy therefore plays the same role as the usual energy in time-independent theory, and the same techniques can be used to obtain computationally tractable expressions for response properties, as for energy derivatives in time-independent theory. This includes the use of the variational Lagrangian technique for obtaining expressions for molecular properties in accord with the 2n+1 and 2n+2 rules. The derivation of frequency-dependent response properties becomes a simple extension of variational perturbation theory to a Fourier component variational perturbation theory. The generality and simplicity of this approach are illustrated by derivation of linear and higher-order response functions for both exact and approximate wave functions and for both variational and nonvariational wave functions. Examples of approximate models discussed in this article are coupled-cluster, self-consistent field, and second-order M{\o}ller--Plesset perturbation theory. A discussion of symmetry properties of the response functions and their relation to molecular properties is also given, with special attention to the calculation of transition- and excited-state properties. {\copyright} 1998 John Wiley \& Sons, Inc. Int J Quant Chem 68: 1--52, 1998}, + author = {Christiansen, Ove and J{\o}rgensen, Poul and H\"attig, Christof}, + date-added = {2021-01-07 11:29:49 +0100}, + date-modified = {2021-01-07 11:29:49 +0100}, + doi = {10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0.CO;2-Z}, + eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/%28SICI%291097-461X%281998%2968%3A1%3C1%3A%3AAID-QUA1%3E3.0.CO%3B2-Z}, + journal = {Int. J. Quantum Chem.}, + pages = {1--52}, + title = {Response Functions from Fourier Component Variational Perturbation Theory Applied to a Time-Averaged Quasienergy}, + volume = {68}, + year = {1998}, + bdsk-url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291097-461X%281998%2968%3A1%3C1%3A%3AAID-QUA1%3E3.0.CO%3B2-Z}, + bdsk-url-2 = {https://doi.org/10.1002/(SICI)1097-461X(1998)68:1%3C1::AID-QUA1%3E3.0.CO;2-Z}} + +@article{Scuseria_1986, + author = {G. E. Scuseria and T. J. Lee and H. F. {Schaefer III}}, + date-added = {2021-01-06 22:06:51 +0100}, + date-modified = {2021-01-06 22:06:51 +0100}, + doi = {10.1016/0009-2614(86)80461-4}, + journal = {Chem. Phys. Lett.}, + pages = {236--239}, + title = {Accelerating the convergence of the coupled-cluster approach: The use of the DIIS method}, + volume = {130}, + year = {1986}, + bdsk-url-1 = {https://doi.org/10.1016/0009-2614(86)80461-4}} + +@article{Pulay_1980, + author = {Pulay, P{\'e}ter}, + date-added = {2021-01-06 22:06:41 +0100}, + date-modified = {2021-01-06 22:06:41 +0100}, + doi = {10.1016/0009-2614(80)80396-4}, + issn = {00092614}, + journal = {Chem. Phys. Lett.}, + language = {en}, + pages = {393--398}, + title = {Convergence Acceleration of Iterative Sequences. the Case of Scf Iteration}, + volume = {73}, + year = {1980}, + bdsk-url-1 = {https://dx.doi.org/10.1016/0009-2614(80)80396-4}} + +@article{Pulay_1982, + author = {Pulay, P.}, + date-added = {2021-01-06 22:06:41 +0100}, + date-modified = {2021-01-06 22:06:41 +0100}, + doi = {10.1002/jcc.540030413}, + issn = {0192-8651, 1096-987X}, + journal = {J. Comput. Chem.}, + language = {en}, + pages = {556--560}, + title = {{{ImprovedSCF}} Convergence Acceleration}, + volume = {3}, + year = {1982}, + bdsk-url-1 = {https://dx.doi.org/10.1002/jcc.540030413}} + +@article{Monkhorst_1977, + abstract = {Abstract The cluster-expansion approach to the correlation problem, pioneered by Cocster, K{\"u}mmel, Cizek and Paldus, is extended to calculation of static and dynamic properties of many-fermion systems. Linear, inhomogeneous equations are obtained for properties of any order. A time-dependent formulation gives frequency-dependent properties, yielding excitation energies, transition probabilities, and (possibly) life times reminiscent of Green's function methods.}, + author = {Monkhorst, Hendrik J.}, + date-added = {2021-01-06 21:36:38 +0100}, + date-modified = {2021-01-07 14:26:26 +0100}, + doi = {https://doi.org/10.1002/qua.560120850}, + journal = {Int. J. Quantum Chem.}, + pages = {421-432}, + title = {Calculation of properties with the coupled-cluster method}, + volume = {12}, + year = {1977}, + bdsk-url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560120850}, + bdsk-url-2 = {https://doi.org/10.1002/qua.560120850}} + +@article{Hait_2020, + author = {Hait, Diptarka and Head-Gordon, Martin}, + date-added = {2021-01-06 17:38:23 +0100}, + date-modified = {2021-01-09 22:09:58 +0100}, + doi = {10.1021/acs.jctc.9b01127}, + journal = {J. Chem. Theory Comput.}, + number = {3}, + pages = {1699-1710}, + title = {Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory}, + volume = {16}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.9b01127}} + +@article{Levi_2020b, + abstract = {A direct optimization method for obtaining excited electronic states using density functionals is presented. It involves selective convergence on saddle points on the energy surface representing the variation of the energy as a function of the electronic degrees of freedom{,} thereby avoiding convergence to a minimum and corresponding variational collapse to the ground electronic state. The method is based on an exponential transformation of the molecular orbitals{,} making it possible to use efficient quasi-Newton optimization approaches. Direct convergence on a target nth-order saddle point is guided by an appropriate preconditioner for the optimization as well as the maximum overlap method. Results of benchmark calculations of 52 excited states of molecules indicate that the method is more robust than a standard self-consistent field (SCF) approach especially when degenerate or quasi-degenerate orbitals are involved. The method can overcome challenges arising from rearrangement of closely spaced orbitals in a charge-transfer excitation of the nitrobenzene molecule{,} a case where the SCF fails to converge. The formulation of the method is general and can be applied to non-unitary invariant functionals{,} such as self-interaction corrected functionals.}, + author = {Levi, Gianluca and Ivanov, Aleksei V. and J{\'o}nsson, Hannes}, + date-added = {2021-01-06 17:31:16 +0100}, + date-modified = {2021-01-09 22:10:20 +0100}, + doi = {10.1039/D0FD00064G}, + journal = {Faraday Discuss.}, + pages = {448-466}, + title = {Variational calculations of excited states via direct optimization of the orbitals in DFT}, + volume = {224}, + year = {2020}, + bdsk-url-1 = {http://dx.doi.org/10.1039/D0FD00064G}} + +@article{Levi_2020a, + author = {Levi, Gianluca and Ivanov, Aleksei V. and J{\'o}nsson, Hannes}, + date-added = {2021-01-06 17:30:14 +0100}, + date-modified = {2021-01-09 22:10:13 +0100}, + doi = {10.1021/acs.jctc.0c00597}, + journal = {J. Chem. Theory Comput.}, + number = {11}, + pages = {6968-6982}, + title = {Variational Density Functional Calculations of Excited States via Direct Optimization}, + volume = {16}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c00597}} + +@article{Koch_1994, + author = {Koch,Henrik and Kobayashi,Rika and Sanchez de Mer{\'a}s,Alfredo and Jorgensen, Poul}, + date-added = {2021-01-06 15:04:55 +0100}, + date-modified = {2021-01-09 22:08:53 +0100}, + doi = {10.1063/1.466321}, + journal = {J. Chem. Phys.}, + pages = {4393-4400}, + title = {Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function}, + volume = {100}, + year = {1994}, + bdsk-url-1 = {https://doi.org/10.1063/1.466321}} + +@article{Rowe_1968, + author = {Rowe, D. J.}, + date-added = {2021-01-06 15:03:22 +0100}, + date-modified = {2021-01-09 22:07:33 +0100}, + doi = {10.1103/RevModPhys.40.153}, + journal = {Rev. Mod. Phys.}, + numpages = {0}, + pages = {153--166}, + publisher = {American Physical Society}, + title = {Equations-of-Motion Method and the Extended Shell Model}, + volume = {40}, + year = {1968}, + bdsk-url-1 = {https://link.aps.org/doi/10.1103/RevModPhys.40.153}, + bdsk-url-2 = {https://doi.org/10.1103/RevModPhys.40.153}} + +@article{Bartlett_1978, + abstract = {Abstract Many-body (diagrammatic) perturbation theory (MBPT), coupled-pair many-electron theory (CPMET), and configuration interaction (CI) are investigated with particular emphasis on the importance of quadruple excitations in correlation theories. These different methods are used to obtain single, double, and quadruple excitation contributions to the correlation energy for a series of molecules including CO2, HCN, N2, CO, BH3, and NH3. It is demonstrated that the sum of double and quadruple excitation diagrams through fourth-order perturbation theory is usually quite close to the CPMET result for these molecules at equilibrium geometries. The superior reliability of the CPMET model as a function of internuclear separation is illustrated by studying the 1∑ potential curve of Be2. This molecule violates the assumption common to nondegenerate perturbation theory that only a single reference function is important and this causes improper behavior of the potential curve as a function of R. This is resolved once the quadruple excitation terms are fully included by CPMET.}, + author = {Bartlett, Rodney J. and Purvis, George D.}, + date-added = {2021-01-06 09:35:30 +0100}, + date-modified = {2021-01-09 22:05:48 +0100}, + doi = {https://doi.org/10.1002/qua.560140504}, + journal = {Int. J. Quantum Chem.}, + number = {5}, + pages = {561-581}, + title = {Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem}, + volume = {14}, + year = {1978}, + bdsk-url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560140504}, + bdsk-url-2 = {https://doi.org/10.1002/qua.560140504}} + +@article{Paldus_1972, + author = {Paldus, J. and \ifmmode \check{C}\else \v{C}\fi{}\'{\i}\ifmmode \check{z}\else \v{z}\fi{}ek, J. and Shavitt, I.}, + date-added = {2021-01-06 09:34:23 +0100}, + date-modified = {2021-01-06 09:34:29 +0100}, + doi = {10.1103/PhysRevA.5.50}, + issue = {1}, + journal = {Phys. Rev. A}, + month = {Jan}, + numpages = {0}, + pages = {50--67}, + publisher = {American Physical Society}, + title = {Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B${\mathrm{H}}_{3}$ Molecule}, + url = {https://link.aps.org/doi/10.1103/PhysRevA.5.50}, + volume = {5}, + year = {1972}, + bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.5.50}, + bdsk-url-2 = {https://doi.org/10.1103/PhysRevA.5.50}} + +@article{Abrams_2005, + author = {Abrams, Micah L. and Sherrill, C. David}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/j.cplett.2005.06.107}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + month = {Aug}, + number = {1-3}, + pages = {121--124}, + publisher = {Elsevier BV}, + title = {Important configurations in configuration interaction and coupled-cluster wave functions}, + url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}, + volume = {412}, + year = {2005}, + bdsk-url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}} + +@article{Adamo_2013, + author = {Adamo, C. and Jacquemin, D.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1039/C2CS35394F}, + journal = {Chem. Soc. Rev.}, + pages = {845--856}, + title = {The calculations of Excited-State Properties with Time-Dependent Density Functional Theory}, + volume = {42}, + year = {2013}, + bdsk-url-1 = {https://doi.org/10.1039/C2CS35394F}} + +@article{Agboola_2015, + author = {Agboola, Davids and Knol, Anneke L. and Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4929353}, + file = {/Users/loos/Zotero/storage/YFD785CA/46.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = aug, + number = {8}, + pages = {084114}, + title = {Uniform Electron Gases. {{III}}. {{Low}}-Density Gases on Three-Dimensional Spheres}, + volume = {143}, + year = {2015}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.4929353}} + +@article{Alam_2016, + author = {Alam, Md. Mehboob and Knecht, Stefan and Fromager, Emmanuel}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.94.012511}, + file = {/Users/loos/Zotero/storage/33GM5I2K/Alam et al. - 2016 - Ghost-interaction correction in ensemble density-f.pdf}, + issn = {2469-9926, 2469-9934}, + journal = {Phys. Rev. A}, + month = jul, + number = {1}, + title = {Ghost-Interaction Correction in Ensemble Density-Functional Theory for Excited States with and without Range Separation}, + volume = {94}, + year = {2016}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.94.012511}} + +@article{Alam_2017, + author = {Alam, Md. Mehboob and Deur, Killian and Knecht, Stefan and Fromager, Emmanuel}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4999825}, + file = {/Users/loos/Zotero/storage/88W42T88/Alam et al. - 2017 - Combining extrapolation with ghost interaction cor.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = nov, + number = {20}, + pages = {204105}, + title = {Combining Extrapolation with Ghost Interaction Correction in Range-Separated Ensemble Density Functional Theory for Excited States}, + volume = {147}, + year = {2017}, + bdsk-url-1 = {https://doi.org/10.1063/1.4999825}} + +@article{Albrecht_1998, + author = {Albrecht, Stefan and Reining, Lucia and Del Sole, Rodolfo and Onida, Giovanni}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + 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{Ambrosek_2010, + author = {Ambrosek, David and Loos, Pierre-Francois and Assfeld, Xavier and Daniel, Chantal}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/j.jinorgbio.2010.04.002}, + file = {/Users/loos/Zotero/storage/WA85FMNN/22.pdf}, + issn = {01620134}, + journal = {J. Inorg. Biochem.}, + month = sep, + number = {9}, + pages = {893--901}, + title = {A theoretical study of Ru(II) polypyridyl DNA intercalators: Structure and electronic absorption spectroscopy of [Ru(phen)2(dppz)]2+ and [Ru(tap)2(dppz)]2+ complexes intercalated in guanine--cytosine base pairs}, + volume = {104}, + year = {2010}, + bdsk-url-1 = {https://dx.doi.org/10.1016/j.jinorgbio.2010.04.002}} + +@article{Anandan_1990, + author = {Anandan, J. and Aharonov, Y.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.65.1697}, + file = {/Users/loos/Zotero/storage/BXFLJYJT/Anandan and Aharonov - 1990 - Geometry of quantum evolution.pdf}, + issn = {0031-9007}, + journal = {Phys. Rev. Lett.}, + month = oct, + number = {14}, + pages = {1697-1700}, + title = {Geometry of Quantum Evolution}, + volume = {65}, + year = {1990}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.65.1697}} + +@article{Andersson_1990, + author = {Andersson, Kerstin. and Malmqvist, Per Aake. and Roos, Bjoern O. and Sadlej, Andrzej J. and Wolinski, Krzysztof.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/j100377a012}, + journal = {J. Phys. Chem.}, + number = {14}, + pages = {5483--5488}, + title = {Second-Order Perturbation Theory With a CASSCF Reference Function}, + url = {http://dx.doi.org/10.1021/j100377a012}, + volume = {94}, + year = {1990}, + bdsk-url-1 = {http://dx.doi.org/10.1021/j100377a012}} + +@article{Angeli_2001a, + author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/S0009-2614(01)01303-3}, + issn = {00092614}, + journal = {Chem. Phys. Lett.}, + month = dec, + number = {3-4}, + pages = {297-305}, + shorttitle = {N-Electron Valence State Perturbation Theory}, + title = {N-Electron Valence State Perturbation Theory: A Fast Implementation of the Strongly Contracted Variant}, + volume = {350}, + year = {2001}, + bdsk-url-1 = {https://doi.org/10.1016/S0009-2614(01)01303-3}} + +@article{Angeli_2001b, + author = {Angeli, C. and Cimiraglia, R. and Evangelisti, S. and Leininger, T. and Malrieu, J.-P.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1361246}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. 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Lett.}, + pages = {5243}, + title = {Real Spectra in {non-Hermitian Hamiltonians} Having {{PT}} Symmetry}, + volume = {80}, + year = {1998}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.80.5243}} + +@article{Bender_1999, + author = {Bender, Carl M. and Boettcher, Stefan and Meisinger, Peter N.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.532860}, + file = {/Users/loos/Zotero/storage/KJ582YAF/Bender et al. - 1999 - PT-symmetric quantum mechanics.pdf}, + issn = {0022-2488, 1089-7658}, + journal = {J. Math. Phys.}, + month = may, + number = {5}, + pages = {2201-2229}, + title = {{{PT}}-Symmetric Quantum Mechanics}, + volume = {40}, + year = {1999}, + bdsk-url-1 = {https://doi.org/10.1063/1.532860}} + +@article{Bender_2002, + abstract = {The fact that eigenvalues of PT-symmetric Hamiltonians H can be real for some values of a parameter and complex for others is explained by showing that the matrix elements of H, and hence the secular equation, are real, not only for PT but also for any antiunitary operator A satisfying A2k = 1 with k odd. The argument is illustrated by a 2 \texttimes{} 2 matrix Hamiltonian, and two examples of the generalization are given.}, + author = {Bender, Carl M and Berry, M V and Mandilara, Aikaterini}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/0305-4470/35/31/101}, + file = {/Users/loos/Zotero/storage/MGPSZQS8/Bender et al. - 2002 - Generalized PT symmetry and real spectra.pdf}, + issn = {0305-4470}, + journal = {J. Phys. Math. Gen.}, + month = aug, + number = {31}, + pages = {L467-L471}, + title = {Generalized {{PT}} Symmetry and Real Spectra}, + volume = {35}, + year = {2002}, + bdsk-url-1 = {https://doi.org/10.1088/0305-4470/35/31/101}} + +@article{Bender_2002a, + author = {Bender, Carl M. and Brody, Dorje C. and Jones, Hugh F.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.89.270401}, + file = {/Users/loos/Zotero/storage/PE9A74NH/Bender et al. - 2002 - Complex Extension of Quantum Mechanics.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + month = dec, + number = {27}, + title = {Complex {{Extension}} of {{Quantum Mechanics}}}, + volume = {89}, + year = {2002}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.89.270401}} + +@article{Bender_2003, + author = {Bender, Carl M. and Brody, Dorje C. and Jones, Hugh F.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1119/1.1574043}, + file = {/Users/loos/Zotero/storage/A6QELMC3/Bender et al. - 2003 - Must a Hamiltonian be Hermitian.pdf}, + issn = {0002-9505, 1943-2909}, + journal = {Am. J. Phys.}, + month = nov, + number = {11}, + pages = {1095-1102}, + title = {Must a {{Hamiltonian}} Be {{Hermitian}}?}, + volume = {71}, + year = {2003}, + bdsk-url-1 = {https://doi.org/10.1119/1.1574043}} + +@article{Bender_2004, + abstract = {The Hamiltonian H specifies the energy levels and the time evolution of a quantum theory. It is an axiom of quantum mechanics that H be Hermitian because Hermiticity guarantees that the energy spectrum is real and that the time evolution is unitary (probability preserving). This paper investigates an alternative way to construct quantum theories in which the conventional requirement of Hermiticity (combined transpose and complex conjugate) is replaced by the more physically transparent condition of spacetime reflection (PT ) symmetry. It is shown that if the PT symmetry of a Hamiltonian H is not broken, then the spectrum of H is real. Examples of PT -symmetric non-Hermitian quantum mechanical Hamiltonians are H = p2 + ix3 and H = p2 - x4. The crucial question is whether PT -symmetric Hamiltonians specify physically acceptable quantum theories in which the norms of states are positive and the time evolution is unitary. The answer is that a Hamiltonian that has an unbroken PT symmetry also possesses a physical symmetry represented by a linear operator called C. Using C it is shown how to construct an inner product whose associated norm is positive definite. The result is a new class of fully consistent complex quantum theories. Observables are defined, probabilities are positive, and the dynamics is governed by unitary time evolution. After a review of PT -symmetric quantum mechanics, new results are presented here in which the C operator is calculated perturbatively in quantum mechanical theories having several degrees of freedom.}, + author = {Bender, Carl M and Brod, Joachim and Refig, Andr\'e and Reuter, Moretz E}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/0305-4470/37/43/009}, + file = {/Users/loos/Zotero/storage/Z8FQPR54/Bender et al. - 2004 - The Script C operator in Script PScript T-symmetri.pdf}, + issn = {0305-4470, 1361-6447}, + journal = {J. Phys. Math. Gen.}, + month = oct, + number = {43}, + pages = {10139-10165}, + title = {The {{Script C}} Operator in {{Script PScript T}}-Symmetric Quantum Theories}, + volume = {37}, + year = {2004}, + bdsk-url-1 = {https://doi.org/10.1088/0305-4470/37/43/009}} + +@article{Bender_2005, + author = {Bender, Carl M}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1080/00107500072632}, + file = {/Users/loos/Zotero/storage/4J64B62R/Bender - 2005 - Introduction to -symmetric quantum theory.pdf}, + issn = {0010-7514, 1366-5812}, + journal = {Contemp. Phys.}, + month = jul, + number = {4}, + pages = {277-292}, + title = {Introduction to 𝒫𝒯-Symmetric Quantum Theory}, + volume = {46}, + year = {2005}, + bdsk-url-1 = {https://doi.org/10.1080/00107500072632}} + +@article{Bender_2006, + abstract = {A non-Hermitian Hamiltonian that has an unbroken PT symmetry can be converted by means of a similarity transformation to a physically equivalent Hermitian Hamiltonian. This raises the following question: in which form of the quantum theory, the non-Hermitian or the Hermitian one, is it easier to perform calculations? This paper compares both forms of a non-Hermitian ix3 quantum-mechanical Hamiltonian and demonstrates that it is much harder to perform calculations in the Hermitian theory because the perturbation series for the Hermitian Hamiltonian is constructed from divergent Feynman graphs. For the Hermitian version of the theory, dimensional continuation is used to regulate the divergent graphs that contribute to the ground-state energy and the one-point Green's function. The results that are obtained are identical to those found much more simply and without divergences in the non-Hermitian PT -symmetric Hamiltonian. The O(g4) contribution to the ground-state energy of the Hermitian version of the theory involves graphs with overlapping divergences, and these graphs are extremely difficult to regulate. In contrast, the graphs for the non-Hermitian version of the theory are finite to all orders and they are very easy to evaluate.}, + author = {Bender, Carl M and Chen, Jun-Hua and Milton, Kimball A}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/0305-4470/39/7/010}, + file = {/Users/loos/Zotero/storage/323A5AEN/Bender et al. - 2006 - -symmetric versus Hermitian formulations of quantu.pdf}, + issn = {0305-4470, 1361-6447}, + journal = {J. Phys. Math. Gen.}, + month = feb, + number = {7}, + pages = {1657-1668}, + title = {{{\cal PT}}-Symmetric versus {{Hermitian}} Formulations of Quantum Mechanics}, + volume = {39}, + year = {2006}, + bdsk-url-1 = {https://doi.org/10.1088/0305-4470/39/7/010}} + +@article{Bender_2007, + abstract = {The Hamiltonian H specifies the energy levels and time evolution of a quantum theory. A standard axiom of quantum mechanics requires that H be Hermitian because Hermiticity guarantees that the energy spectrum is real and that time evolution is unitary (probabilitypreserving). This paper describes an alternative formulation of quantum mechanics in which the mathematical axiom of Hermiticity (transpose + complex conjugate) is replaced by the physically transparent condition of space\textendash{}time reflection (PT ) symmetry. If H has an unbroken PT symmetry, then the spectrum is real. Examples of PT -symmetric non-Hermitian quantum-mechanical Hamiltonians are H = p\textasciicircum{}2 +ix\textasciicircum{}3 and H = p\textasciicircum{}2 -x\textasciicircum{}4. Amazingly, the energy levels of these Hamiltonians are all real and positive! Does a PT -symmetric Hamiltonian H specify a physical quantum theory in which the norms of states are positive and time evolution is unitary? The answer is that if H has an unbroken PT symmetry, then it has another symmetry represented by a linear operator C. In terms of C, one can construct a time-independent inner product with a positive-definite norm. Thus, PT -symmetric Hamiltonians describe a new class of complex quantum theories having positive probabilities and unitary time evolution.}, + author = {Bender, Carl M}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/0034-4885/70/6/R03}, + file = {/Users/loos/Zotero/storage/YLTSAC8U/Bender - 2007 - Making sense of non-Hermitian Hamiltonians.pdf}, + issn = {0034-4885, 1361-6633}, + journal = {Rep. Prog. Phys.}, + month = jun, + number = {6}, + pages = {947-1018}, + title = {Making Sense of Non-{{Hermitian Hamiltonians}}}, + volume = {70}, + year = {2007}, + bdsk-url-1 = {https://doi.org/10.1088/0034-4885/70/6/R03}} + +@article{Bender_2007a, + author = {Bender, Carl M. and Brody, Dorje C. and Jones, Hugh F. and Meister, Bernhard K.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.98.040403}, + file = {/Users/loos/Zotero/storage/VLGAD94R/Bender et al. - 2007 - Faster than Hermitian Quantum Mechanics.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + month = jan, + number = {4}, + title = {Faster than {{Hermitian Quantum Mechanics}}}, + volume = {98}, + year = {2007}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.98.040403}} + +@article{Bender_2008, + author = {Bender, Carl M and Brody, Dorje C and Hook, Daniel W}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/1751-8113/41/35/352003}, + file = {/Users/loos/Zotero/storage/LQRARMQG/Bender et al. - 2008 - Quantum effects in classical systems having comple.pdf}, + issn = {1751-8113, 1751-8121}, + journal = {J. Phys. Math. Theor.}, + month = sep, + number = {35}, + pages = {352003}, + title = {Quantum Effects in Classical Systems Having Complex Energy}, + volume = {41}, + year = {2008}, + bdsk-url-1 = {https://doi.org/10.1088/1751-8113/41/35/352003}} + +@article{Bender_2008a, + abstract = {The coupling of non-Hermitian PT -symmetric Hamiltonians to standard Hermitian Hamiltonians, each of which individually has a real energy spectrum, is explored by means of a number of soluble models. It is found that in all cases the energy remains real for small values of the coupling constant, but becomes complex if the coupling becomes stronger than some critical value. For a quadratic non-Hermitian PT -symmetric Hamiltonian coupled to an arbitrary real Hermitian PT -symmetric Hamiltonian, the reality of the ground-state energy for small enough coupling constant is established up to second order in perturbation theory.}, + author = {Bender, Carl M and Jones, Hugh F}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/1751-8113/41/24/244006}, + file = {/Users/loos/Zotero/storage/WZSJXXBC/Bender and Jones - 2008 - Interactions of Hermitian and non-Hermitian Hamilt.pdf}, + issn = {1751-8113, 1751-8121}, + journal = {J. Phys. Math. Theor.}, + month = jun, + number = {24}, + pages = {244006}, + title = {Interactions of {{Hermitian}} and Non-{{Hermitian Hamiltonians}}}, + volume = {41}, + year = {2008}, + bdsk-url-1 = {https://doi.org/10.1088/1751-8113/41/24/244006}} + +@article{Bender_2014, + abstract = {This paper proposes a very simple perturbative technique to calculate the lowlying eigenvalues and eigenstates of a real one-dimensional parity-symmetric quantum-mechanical potential. Although it is not essential, the potentials studied here are assumed for simplicity to rise monotonically as x $\rightarrow$ $\pm\infty$ and to have Vmin = 0. The technique is to solve the time-independent Schr\"odinger eigenvalue problem as a perturbation series in which the perturbation parameter is the energy itself. Unlike nearly all perturbation series for physical problems, for the ground state this perturbation expansion is convergent and the perturbative results are numerically accurate. The perturbation series is divergent for higher energy levels but can be easily evaluated by using methods such as Pad\'e summation.}, + author = {Bender, Carl M and Jones, Hugh F}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/1751-8113/47/39/395303}, + file = {/Users/loos/Zotero/storage/P2T7JQ5C/Bender and Jones - 2014 - Calculation of low-lying energy levels in quantum .pdf}, + issn = {1751-8113, 1751-8121}, + journal = {J. Phys. Math. Theor.}, + month = oct, + number = {39}, + pages = {395303}, + title = {Calculation of Low-Lying Energy Levels in Quantum Mechanics}, + volume = {47}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1088/1751-8113/47/39/395303}} + +@article{Bender_2015, + abstract = {The average quantum physicist on the street would say that a quantum-mechanical Hamiltonian must be Dirac Hermitian (invariant under combined matrix transposition and complex conjugation) in order to guarantee that the energy eigenvalues are real and that time evolution is unitary. However, the Hamiltonian H = p2 + ix3, which is obviously not Dirac Hermitian, has a positive real discrete spectrum and generates unitary time evolution, and thus it defines a fully consistent and physical quantum theory. Evidently, the axiom of Dirac Hermiticity is too restrictive. While H = p2 + ix3 is not Dirac Hermitian, it is PT symmetric; that is, invariant under combined parity P (space reflection) and time reversal T . The quantum mechanics defined by a PT -symmetric Hamiltonian is a complex generalization of ordinary quantum mechanics. When quantum mechanics is extended into the complex domain, new kinds of theories having strange and remarkable properties emerge. In the past few years, some of these properties have been verified in laboratory experiments. A particularly interesting PT -symmetric Hamiltonian is H = p2 - x4, which contains an upside-down potential. This potential is discussed in detail, and it is explained in intuitive as well as in rigorous terms why the energy levels of this potential are real, positive, and discrete. Applications of PT -symmetry in quantum field theory are also discussed.}, + author = {Bender, Carl M}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/1742-6596/631/1/012002}, + file = {/Users/loos/Zotero/storage/HGHH8GAU/Bender - 2015 - iPTi -symmetric quantum theory.pdf}, + issn = {1742-6596}, + journal = {J. Phys. Conf. Ser.}, + month = jul, + pages = {012002}, + title = {{{{\emph{PT}}}} -Symmetric Quantum Theory}, + volume = {631}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1088/1742-6596/631/1/012002}} + +@article{Bender_2016, + author = {Bender, Carl M.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1051/epn/2016201}, + file = {/Users/loos/Zotero/storage/4AQXDDGX/Bender - 2016 - PT symmetry in quantum physics From a mathematica.pdf}, + issn = {0531-7479, 1432-1092}, + journal = {Europhys. News}, + month = mar, + number = {2}, + pages = {17-20}, + shorttitle = {{{PT}} Symmetry in Quantum Physics}, + title = {{{PT}} Symmetry in Quantum Physics: {{From}} a Mathematical Curiosity to Optical Experiments}, + volume = {47}, + year = {2016}, + bdsk-url-1 = {https://doi.org/10.1051/epn/2016201}} + +@article{Bender_2017, + author = {Bender, Carl M. and Hassanpour, Nima and Hook, Daniel W. and Klevansky, S. P. and S\"underhauf, Christoph and Wen, Zichao}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.95.052113}, + file = {/Users/loos/Zotero/storage/432UQ9T2/Bender et al. - 2017 - Behavior of eigenvalues in a region of broken PT s.pdf}, + issn = {2469-9926, 2469-9934}, + journal = {Phys. Rev. A}, + month = may, + number = {5}, + title = {Behavior of Eigenvalues in a Region of Broken {{PT}} Symmetry}, + volume = {95}, + year = {2017}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.95.052113}} + +@book{BenderBook, + author = {C. M. Bender and S. A. Orszag}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + publisher = {Springer}, + title = {Advanced Mathematical Methods for Scientists and Engineers: Asymptotics Methods and Perturbation Theory}, + year = {1978}} + +@book{BenderPTBook, + author = {C. M. Bender}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + publisher = {World Scientific}, + title = {{{\cal PT}}-Symmetry in Quantum and Classical Physics}, + year = {2019}} + +@article{Benedict_1998, + author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + 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{Berge_s_2008, + author = {Berg{\`e}s, Jacqueline and Varmenot, Nicolas and Scemama, Anthony and Abedinzadeh, Zohreh and Bobrowski, Krzysztof}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/jp711944v}, + issn = {1520-5215}, + journal = {J. Phys. Chem. 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Theory Comput.}, + title = {Potential energy surfaces without unphysical discontinuities: the Coulomb-hole plus screened exchange approach}, + year = {in press}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c00896}} + +@article{Bernard_2012, + author = {Bernard,Yves A. and Shao,Yihan and Krylov,Anna I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4714499}, + journal = {J. Chem. Phys.}, + number = {20}, + pages = {204103}, + title = {General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks}, + volume = {136}, + year = {2012}, + bdsk-url-1 = {https://doi.org/10.1063/1.4714499}} + +@article{Bernard_2013, + author = {Bernard, Yves A. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1080/00268976.2013.811302}, + file = {/Users/loos/Zotero/storage/8XRA54GV/39.pdf}, + issn = {0026-8976, 1362-3028}, + journal = {Mol. Phys.}, + month = sep, + number = {16-17}, + pages = {2414--2426}, + title = {Distribution of r {\textsubscript{12}} $\cdot$ p {\textsubscript{12}} in Quantum Systems}, + volume = {111}, + year = {2013}, + bdsk-url-1 = {https://dx.doi.org/10.1080/00268976.2013.811302}} + +@article{Bernardi_1990, + author = {Bernardi, Fernando and De, Sushovan and Olivucci, Massimo and Robb, Michael A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ja00161a013}, + issn = {0002-7863}, + journal = {Journal of the American Chemical Society}, + month = feb, + number = {5}, + pages = {1737-1744}, + shorttitle = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions}, + title = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions: Evidence for Real Conical Intersections}, + volume = {112}, + year = {1990}, + bdsk-url-1 = {https://doi.org/10.1021/ja00161a013}} + +@article{Bernardi_1996, + author = {Bernardi, Fernando and Olivucci, Massimo and Robb, Michael A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1039/cs9962500321}, + issn = {0306-0012, 1460-4744}, + journal = {Chemical Society Reviews}, + number = {5}, + pages = {321}, + title = {Potential Energy Surface Crossings in Organic Photochemistry}, + volume = {25}, + year = {1996}, + bdsk-url-1 = {https://doi.org/10.1039/cs9962500321}} + +@article{Berry_1984, + author = {M. V. Berry}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/RevModPhys.35.496}, + journal = {Proc. Royal Soc. A}, + pages = {45}, + title = {{Quantal Phase Factors Accompanying Adiabatic Changes}}, + volume = {392}, + year = {1984}, + bdsk-url-1 = {https://doi.org/10.1103/RevModPhys.35.496}} + +@article{Berry_2004, + author = {Berry, M.V.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1023/B:CJOP.0000044002.05657.04}, + file = {/Users/loos/Zotero/storage/22LFRLSE/Berry - 2004 - Physics of Nonhermitian Degeneracies.pdf}, + issn = {0011-4626}, + journal = {Czechoslov. J. Phys.}, + month = oct, + number = {10}, + pages = {1039-1047}, + title = {Physics of {{Nonhermitian Degeneracies}}}, + volume = {54}, + year = {2004}, + bdsk-url-1 = {https://doi.org/10.1023/B:CJOP.0000044002.05657.04}} + +@article{Beygi_2018, + author = {Beygi, Alireza and Klevansky, S. P. and Bender, Carl M.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.97.032128}, + file = {/Users/loos/Zotero/storage/EUJFQ9HA/Beygi et al. - 2018 - Two- and four-dimensional representations of the P.pdf}, + issn = {2469-9926, 2469-9934}, + journal = {Phys. Rev. A}, + month = mar, + number = {3}, + title = {Two- and Four-Dimensional Representations of the {{PT}} - and {{CPT}} -Symmetric Fermionic Algebras}, + volume = {97}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.97.032128}} + +@article{Beygi_2018a, + author = {Beygi, Alireza and Klevansky, S. P. and Bender, Carl M.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.97.032128}, + file = {/Users/loos/Zotero/storage/6DKK9IE6/Beygi et al. - 2018 - Two- and four-dimensional representations of the P.pdf}, + issn = {2469-9926, 2469-9934}, + journal = {Phys. Rev. A}, + month = mar, + number = {3}, + title = {Two- and Four-Dimensional Representations of the {{PT}} - and {{CPT}} -Symmetric Fermionic Algebras}, + volume = {97}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.97.032128}} + +@article{Bittner_2012, + author = {Bittner, S. and Dietz, B. and G\"unther, U. and Harney, H. L. and {Miski-Oglu}, M. and Richter, A. and Sch\"afer, F.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.108.024101}, + file = {/Users/loos/Zotero/storage/WB7BUBXH/Bittner et al. - 2012 - P T Symmetry and Spontaneous Symmetry Breaking in .pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + month = jan, + number = {2}, + pages = {024101}, + title = {{{PT Symmetry}} and {{Spontaneous Symmetry Breaking}} in a {{Microwave Billiard}}}, + volume = {108}, + year = {2012}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.108.024101}} + +@article{Blase_2016, + author = {Blase, Xavier and Boulanger, Paul and Bruneval, Fabien and Fernandez-Serra, Marivi and Duchemin, Ivan}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4940139}, + file = {/Users/loos/Zotero/storage/LWI3LN6F/Blase_2016.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = jan, + number = {3}, + pages = {034109}, + title = {{{{\emph{GW}}}} and {{Bethe}}-{{Salpeter}} Study of Small Water Clusters}, + volume = {144}, + year = {2016}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.4940139}} + +@article{Blase_2018, + author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1039/C7CS00049A}, + file = {/Users/loos/Zotero/storage/PBGJ3ZVC/Blase_2017.pdf}, + issn = {0306-0012, 1460-4744}, + journal = {Chem. Soc. Rev.}, + number = {3}, + pages = {1022--1043}, + shorttitle = {The {{Bethe}}\textendash{}{{Salpeter}} Equation in Chemistry}, + title = {The {{Bethe}}\textendash{}{{Salpeter}} Equation in Chemistry: Relations with {{TD}}-{{DFT}}, Applications and Challenges}, + volume = {47}, + year = {2018}, + bdsk-url-1 = {https://dx.doi.org/10.1039/C7CS00049A}} + +@article{Blase_2020, + author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis and Loos, Pierre-Fran{\c c}ois}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jpclett.0c01875}, + journal = {J. Phys. Chem. Lett.}, + number = {17}, + pages = {7371-7382}, + title = {The Bethe--Salpeter Equation Formalism: From Physics to Chemistry}, + volume = {11}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.0c01875}} + +@article{Blunt_2015, + author = {Blunt, N. S. and Smart, Simon D. and Booth, George H. and Alavi, Ali}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4932595}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = oct, + number = {13}, + pages = {134117}, + title = {An Excited-State Approach within Full Configuration Interaction Quantum {{Monte Carlo}}}, + volume = {143}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1063/1.4932595}} + +@article{Blunt_2017, + author = {Blunt, N. S. and Neuscamman, Eric}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4998197}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = nov, + number = {19}, + pages = {194101}, + shorttitle = {Charge-Transfer Excited States}, + title = {Charge-Transfer Excited States: {{Seeking}} a Balanced and Efficient Wave Function Ansatz in Variational {{Monte Carlo}}}, + volume = {147}, + year = {2017}, + bdsk-url-1 = {https://doi.org/10.1063/1.4998197}} + +@article{Blunt_2018, + author = {N. S. Blunt}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.5037923}, + journal = {J. Chem. Phys.}, + pages = {221101}, + title = {An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo}, + volume = {148}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1063/1.5037923}} + +@article{Boggio-Pasqua_2000, + abstract = {Realistic analytical representations of the twelve lowest singlet and triplet electronic adiabatic potential energy curves of C2 molecule are given in this article. The corresponding electronic states are correlated with C atoms both in their 3P state. A new set of high level MRCI calculations coupled with a double many-body expansion analytical \textregistered{}tting based on the extended Hartree$\pm$Fock approximate correlation energy model have been used in this work. Using RKR data available in the literature, comparison is made between our results and RKR turning points concerning the four lowest singlet states X1Sg1, A1Pu, B1Dg and BH 1Sg1 of C2. The agreement is very satisfying. q 2000 Elsevier Science B.V. All rights reserved.}, + author = {{Boggio-Pasqua}, M. and Voronin, A.I. and Halvick, Ph. and Rayez, J.-C.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/S0166-1280(00)00442-5}, + file = {/Users/loos/Zotero/storage/8BP7KA4E/Boggio-Pasqua et al. - 2000 - Analytical representations of high level ab initio.pdf}, + issn = {01661280}, + journal = {Journal of Molecular Structure: THEOCHEM}, + month = oct, + number = {1-3}, + pages = {159-167}, + title = {Analytical Representations of High Level Ab Initio Potential Energy Curves of the {{C}} 2 Molecule}, + volume = {531}, + year = {2000}, + bdsk-url-1 = {https://doi.org/10.1016/S0166-1280(00)00442-5}} + +@article{Boggio-Pasqua_2004, + author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Klene, Michael and Robb, Michael A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1690756}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = may, + number = {17}, + pages = {7849-7860}, + title = {A Computational Strategy for Geometry Optimization of Ionic and Covalent Excited States, Applied to Butadiene and Hexatriene}, + volume = {120}, + year = {2004}, + bdsk-url-1 = {https://doi.org/10.1063/1.1690756}} + +@article{Boggio-Pasqua_2007, + author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Robb, Michael A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/jo070452v}, + issn = {0022-3263, 1520-6904}, + journal = {J. Org. Chem.}, + month = jun, + number = {12}, + pages = {4497-4503}, + title = {Toward a {{Mechanistic Understanding}} of the {{Photochromism}} of {{Dimethyldihydropyrenes}}}, + volume = {72}, + year = {2007}, + bdsk-url-1 = {https://doi.org/10.1021/jo070452v}} + +@article{Bomble_2004, + author = {Bomble, Yannick J. and Sattelmeyer, Kurt W. and Stanton, John F. and Gauss, J\"urgen}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1780159}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = sep, + number = {11}, + pages = {5236-5240}, + title = {On the Vertical Excitation Energy of Cyclopentadiene}, + volume = {121}, + year = {2004}, + bdsk-url-1 = {https://doi.org/10.1063/1.1780159}} + +@article{Booth_2009, + author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3193710}, + file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html}, + issn = {0021-9606}, + journal = {J. Chem. Phys.}, + month = aug, + number = {5}, + pages = {054106}, + shorttitle = {Fermion {Monte} {Carlo} without fixed nodes}, + title = {Fermion {Monte} {Carlo} without fixed nodes: {A} game of life, death, and annihilation in {Slater} determinant space}, + url = {http://aip.scitation.org/doi/full/10.1063/1.3193710}, + urldate = {2017-11-13}, + volume = {131}, + year = {2009}, + bdsk-url-1 = {http://aip.scitation.org/doi/full/10.1063/1.3193710}, + bdsk-url-2 = {http://dx.doi.org/10.1063/1.3193710}} + +@article{Booth_2011, + author = {Booth, George H. and Cleland, Deidre and Thom, Alex J. W. and Alavi, Ali}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3624383}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = aug, + number = {8}, + pages = {084104}, + shorttitle = {Breaking the Carbon Dimer}, + title = {Breaking the Carbon Dimer: {{The}} Challenges of Multiple Bond Dissociation with Full Configuration Interaction Quantum {{Monte Carlo}} Methods}, + volume = {135}, + year = {2011}, + bdsk-url-1 = {https://doi.org/10.1063/1.3624383}} + +@article{Borgoo_2015, + abstract = {This expression gives the difference between an excitation energy E1 - E0 and the corresponding Kohn\textendash{}Sham orbital energy difference $\epsilon$1 - $\epsilon$0 as a partial derivative of the exchange-correlation energy of an ensemble of states Exc,w[$\rho$]. Through Lieb maximisation, on input full-CI density functions, the exchange-correlation energy is evaluated accurately and the partial derivative is evaluated numerically using finite difference. The equality is studied numerically for different geometries of the H2 molecule and different ensemble weights. We explore the adiabatic connection for the ensemble exchange-correlation energy. The latter may prove useful when modelling the unknown weight dependence of the exchange-correlation energy.}, + address = {Athens, Greece}, + author = {Borgoo, Alex and Teale, Andy M. and Helgaker, Trygve}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4938857}, + file = {/Users/loos/Zotero/storage/HRM8DPU6/Borgoo et al. - 2015 - Excitation energies from ensemble DFT.pdf}, + journal = {AIP Conf. Proc.}, + pages = {090049}, + title = {Excitation Energies from Ensemble {{DFT}}}, + volume = {1702}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1063/1.4938857}} + +@article{Boschen_2014, + author = {Boschen, Jeffery S. and Theis, Daniel and Ruedenberg, Klaus and Windus, Theresa L.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1007/s00214-013-1425-x}, + issn = {1432-881X, 1432-2234}, + journal = {Theor. Chem. Acc.}, + month = feb, + number = {2}, + title = {Accurate Ab Initio Potential Energy Curves and Spectroscopic Properties of the Four Lowest Singlet States of {{C2}}}, + volume = {133}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1007/s00214-013-1425-x}} + +@article{Bouabca_2009, + author = {Bouab{\c c}a, Thomas and Ben Amor, Nadia and Maynau, Daniel and Caffarel, Michel}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3086023}, + file = {/Users/loos/Zotero/storage/3KDG45R5/Bouab{\c c}a et al. - 2009 - A study of the fixed-node error in quantum Monte C.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = mar, + number = {11}, + pages = {114107}, + shorttitle = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions}, + title = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions: {{The}} Case of the Singlet N$\rightarrow\pi{_\ast}$ ({{CO}}) Transition of the Acrolein}, + volume = {130}, + year = {2009}, + bdsk-url-1 = {https://doi.org/10.1063/1.3086023}} + +@article{Boulanger_2014, + author = {Boulanger, Paul and Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct401101u}, + journal = {J. Chem. Theory Comput.}, + number = {3}, + pages = {1212--1218}, + title = {Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach}, + volume = {10}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1021/ct401101u}} + +@incollection{Bressanini_2001, + author = {D. Bressanini and D. M. Ceperley and P. Reynolds}, + booktitle = {Recent Advances in Quantum Monte Carlo Methods}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + editor = {W. A. {Lester Jr.} and S. M. Rothstein and S. Tanaka}, + publisher = {World Scientfic}, + title = {What do we know about wave function nodes?}, + volume = {2}, + year = {2001}} + +@article{Bressanini_2005a, + author = {D. Bressanini and P. J. Reynolds}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {Phys. Rev. Lett.}, + pages = {110201}, + title = {Unexpected Symmetry in the Nodal Structure of the He Atom}, + volume = {95}, + year = {2005}} + +@article{Bressanini_2005b, + author = {D. Bressanini and G. Morosi and S. Tarasco}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {J. Chem. Phys.}, + pages = {204109}, + title = {An investigation of nodal structures and the construction of trial wave functions}, + volume = {123}, + year = {2005}} + +@article{Bressanini_2008, + author = {D. Bressanini and G. Morosi}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {J. Chem. Phys.}, + pages = {054103}, + title = {On the nodal structure of single-particle approximation based atomic wave functions}, + volume = {129}, + year = {2008}} + +@article{Bressanini_2012, + author = {D. Bressanini}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {Phys. Rev. B}, + pages = {115120}, + title = {Implications of the two nodal domains conjecture for ground state fermionic wave functions}, + volume = {86}, + year = {2012}} + +@article{Bridgeman_2000, + author = {Bridgeman, Adam J. and Rothery, Joanne}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1039/a906523g}, + issn = {1364-5447}, + journal = {J. Chem. Soc. Dalton Trans.}, + number = {2}, + pages = {211--218}, + publisher = {Royal Society of Chemistry (RSC)}, + title = {Periodic trends in the diatomic monoxides and monosulfides of the 3d transition metals}, + url = {http://dx.doi.org/10.1039/a906523g}, + year = {2000}, + bdsk-url-1 = {http://dx.doi.org/10.1039/a906523g}} + +@article{Brody_2003, + abstract = {When a quantum system undergoes unitary evolution in accordance with a prescribed Hamiltonian, there is a class of states |$\psi$ such that, after the passage of a certain time, |$\psi$ is transformed into a state orthogonal to itself. The shortest time for which this can occur, for a given system, is called the passage time. We provide an elementary derivation of the passage time, and demonstrate that the known lower bound, due to Fleming, is typically attained, except for special cases in which the energy spectra have particularly simple structures. It is also shown, using a geodesic argument, that the passage times for these exceptional cases are necessarily larger than the Fleming bound. The analysis is extended to passage times for initially mixed states.}, + author = {Brody, Dorje C}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/0305-4470/36/20/314}, + file = {/Users/loos/Zotero/storage/RTXJRAEB/Brody - 2003 - Elementary derivation for passage times.pdf}, + issn = {0305-4470, 1361-6447}, + journal = {J. Phys. Math. Gen.}, + month = may, + number = {20}, + pages = {5587-5593}, + title = {Elementary Derivation for Passage Times}, + volume = {36}, + year = {2003}, + bdsk-url-1 = {https://doi.org/10.1088/0305-4470/36/20/314}} + +@article{Bruneval_2008, + author = {Bruneval, Fabien and Gonze, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevB.78.085125}, + issue = {8}, + journal = {Phys. Rev. B}, + month = {Aug}, + numpages = {9}, + pages = {085125}, + publisher = {American Physical Society}, + title = {Accurate $GW$ self-energies in a plane-wave basis using only a few empty states: Towards large systems}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.78.085125}, + volume = {78}, + year = {2008}, + bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.78.085125}, + bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.78.085125}} + +@article{Bruneval_2009, + author = {Bruneval, Fabien}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.103.176403}, + file = {/Users/loos/Zotero/storage/6XJIUUFE/Bruneval_2009.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + month = oct, + number = {17}, + title = {G {{W Approximation}} of the {{Many}}-{{Body Problem}} and {{Changes}} in the {{Particle Number}}}, + volume = {103}, + year = {2009}, + bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevLett.103.176403}} + +@article{Bruneval_2012, + author = {Bruneval, Fabien}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4718428}, + file = {/Users/loos/Zotero/storage/MVP3WBIS/Bruneval_2012a.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = may, + number = {19}, + pages = {194107}, + title = {Ionization Energy of Atoms Obtained from {{{\emph{GW}}}} Self-Energy or from Random Phase Approximation Total Energies}, + volume = {136}, + year = {2012}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.4718428}} + +@article{Bruneval_2013, + author = {Bruneval, Fabien and Marques, Miguel A. L.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct300835h}, + file = {/Users/loos/Zotero/storage/6ERH93TH/Bruneval_2012b.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = jan, + number = {1}, + pages = {324--329}, + title = {Benchmarking the {{Starting Points}} of the {{{\emph{GW}}}} {{Approximation}} for {{Molecules}}}, + volume = {9}, + year = {2013}, + bdsk-url-1 = {https://dx.doi.org/10.1021/ct300835h}} + +@article{Bruneval_2015, + author = {Bruneval,Fabien and Hamed,Samia M. and Neaton,Jeffrey B.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4922489}, + journal = {J. Chem. Phys.}, + number = {24}, + pages = {244101}, + title = {A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules}, + volume = {142}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1063/1.4922489}} + +@article{Bruneval_2016, + author = {Bruneval, Fabien and Rangel, Tonatiuh and Hamed, Samia M. and Shao, Meiyue and Yang, Chao and Neaton, Jeffrey B.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/j.cpc.2016.06.019}, + file = {/Users/loos/Zotero/storage/CHGLK37T/Bruneval_2016a.pdf}, + issn = {00104655}, + journal = {Comput. Phys. Commun.}, + month = nov, + pages = {149--161}, + shorttitle = {Molgw 1}, + title = {Molgw 1: {{Many}}-Body Perturbation Theory Software for Atoms, Molecules, and Clusters}, + volume = {208}, + year = {2016}, + bdsk-url-1 = {https://dx.doi.org/10.1016/j.cpc.2016.06.019}} + +@article{Bruneval_2016a, + author = {Bruneval, Fabien}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4972003}, + file = {/Users/loos/Zotero/storage/2TRSI2LP/Bruneval_2016b.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = dec, + number = {23}, + pages = {234110}, + title = {Optimized Virtual Orbital Subspace for Faster {{GW}} Calculations in Localized Basis}, + volume = {145}, + year = {2016}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.4972003}} + +@article{Budzak_2017, + author = {Budz{\'a}k, {\v S}. and Scalmani, G. and Jacquemin, D.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {J. Chem. Theory Comput.}, + pages = {6237--6252}, + title = {Accurate Excited-State Geometries: a CASPT2 and Coupled-Cluster Reference Database for Small Molecules}, + volume = {13}, + year = {2017}} + +@article{Buendia_2006, + author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and A. Sarsa}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {https://doi.org/10.1016/j.cplett.2006.07.027}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + number = {4}, + pages = {241 - 244}, + title = {Correlated wave functions for the ground state of the atoms Li through Kr}, + url = {http://www.sciencedirect.com/science/article/pii/S0009261406010372}, + volume = {428}, + year = {2006}, + bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406010372}, + bdsk-url-2 = {https://doi.org/10.1016/j.cplett.2006.07.027}} + +@article{Buendia_2013, + author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and P. Maldonado and A. Sarsa}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {https://doi.org/10.1016/j.cplett.2012.12.055}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + number = {Supplement C}, + pages = {12 - 17}, + title = {Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms}, + url = {http://www.sciencedirect.com/science/article/pii/S0009261413000079}, + volume = {559}, + year = {2013}, + bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413000079}, + bdsk-url-2 = {https://doi.org/10.1016/j.cplett.2012.12.055}} + +@article{Buenker_1968, + author = {Buenker, Robert J. and Peyerimhoff, Sigrid D.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1007/BF00528266}, + issn = {0040-5744, 1432-2234}, + journal = {Theor. Chem. Acc.}, + number = {3}, + pages = {183-199}, + title = {{{CI}} Method for the Study of General Molecular Potentials}, + volume = {12}, + year = {1968}, + bdsk-url-1 = {https://doi.org/10.1007/BF00528266}} + +@article{Buenker_2014, + author = {Buenker, Robert J. and Phillips, Robin A. and Krebs, Stefan and Liebermann, Heinz-Peter and Alekseyev, Aleksey B. and Funke, Peter}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1007/s00214-014-1468-7}, + file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/9C9YFWDL/Buenker et al. - 2014 - The Wuppertal multireference configuration interac.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/8KCIVRJS/10.html:text/html}, + issn = {1432-881X, 1432-2234}, + journal = {Theor. Chem. Acc.}, + month = apr, + number = {4}, + pages = {1468}, + title = {The {Wuppertal} multireference configuration interaction ({MRD}-{CI}) program system}, + url = {https://link.springer.com/article/10.1007/s00214-014-1468-7}, + urldate = {2017-11-13}, + volume = {133}, + year = {2014}, + bdsk-url-1 = {https://link.springer.com/article/10.1007/s00214-014-1468-7}, + bdsk-url-2 = {http://dx.doi.org/10.1007/s00214-014-1468-7}} + +@article{Bulik_2015, + author = {Bulik, Ireneusz W. and Henderson, Thomas M. and Scuseria, Gustavo E.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.5b00422}, + file = {/home/antoinem/Zotero/storage/3Z5SGX4R/Bulik et al. - 2015 - Can Single-Reference Coupled Cluster Theory Descri.pdf;/home/antoinem/Zotero/storage/YJMFUU2E/Bulik et al. - 2015 - Can Single-Reference Coupled Cluster Theory Descri.pdf;/home/antoinem/Zotero/storage/AV7CSQEE/acs.jctc.html;/home/antoinem/Zotero/storage/MSJXUJ83/acs.jctc.html}, + ids = {Bulik\_2015a}, + journal = {J. Chem. Theory Comput.}, + pages = {3171--3179}, + publisher = {{American Chemical Society}}, + title = {Can {{Single}}-{{Reference Coupled Cluster Theory Describe Static Correlation}}?}, + volume = {11}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.5b00422}} + +@article{Bunge_2006, + author = {Bunge, Carlos F. and Carb{\'o}-Dorca, Ramon}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.2207621}, + file = {Snapshot:/home/scemama/Dropbox/Zotero/storage/SB8DJGT3/1.html:text/html}, + issn = {0021-9606}, + journal = {J. Chem. Phys.}, + month = jul, + number = {1}, + pages = {014108}, + title = {Select-divide-and-conquer method for large-scale configuration interaction}, + url = {http://aip.scitation.org/doi/abs/10.1063/1.2207621}, + urldate = {2017-11-17}, + volume = {125}, + year = {2006}, + bdsk-url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.2207621}, + bdsk-url-2 = {http://dx.doi.org/10.1063/1.2207621}} + +@article{Burkatzki_2007, + author = {Burkatzki, M. and Filippi, C. and Dolg, M.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.2741534}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Jun}, + number = {23}, + pages = {234105}, + publisher = {AIP Publishing}, + title = {Energy-consistent pseudopotentials for quantum Monte Carlo calculations}, + url = {http://dx.doi.org/10.1063/1.2741534}, + volume = {126}, + year = {2007}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.2741534}} + +@article{Burkatzki_2008, + author = {Burkatzki, M. and Filippi, Claudia and Dolg, M.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.2987872}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Oct}, + number = {16}, + pages = {164115}, + publisher = {AIP Publishing}, + title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations}, + url = {http://dx.doi.org/10.1063/1.2987872}, + volume = {129}, + year = {2008}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.2987872}} + +@article{Burton_2016, + author = {H. G. A. Burton and A. J. W. Thom}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.5b01005}, + journal = {J. Chem. Theory Comput.}, + pages = {167}, + title = {Holomorphic {Hartree--Fock} Theory: An Inherently Multireference Approach}, + volume = {12}, + year = {2016}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.5b01005}} + +@article{Burton_2018, + abstract = {We explore the existence and behavior of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions with n basis functions is rigorously identified as 1/2(3n - 1), proving that states must exist for all molecular geometries. A detailed study on the h-RHF states of HZ (STO3G) then demonstrates both the conservation of holomorphic solutions as geometry or atomic charges are varied and the emergence of complex h-RHF solutions at coalescence points. Using catastrophe theory, the nature of these coalescence points is described, highlighting the influence of molecular symmetry. The h-RHF states of HHeH2+ and HHeH (STO-3G) are then compared, illustrating the isomorphism between systems with two electrons and two electron holes. Finally, we explore the h-RHF states of ethene (STO-3G) by considering the $\pi$ electrons as a two-electron problem and employ NOCI to identify a crossing of the lowest energy singlet and triplet states at the perpendicular geometry.}, + author = {Burton, Hugh G. A. and Gross, Mark and Thom, Alex J. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.7b00980}, + file = {/Users/loos/Zotero/storage/E9FNMAU8/Burton et al. - 2018 - Holomorphic Hartree--Fock Theory The Nature of Two.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = feb, + number = {2}, + pages = {607-618}, + shorttitle = {Holomorphic {{Hartree}}\textendash{{Fock Theory}}}, + title = {Holomorphic {{Hartree}}\textendash{{Fock Theory}}: {{The Nature}} of {{Two}}-{{Electron Problems}}}, + volume = {14}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.7b00980}} + +@article{Burton_2019a, + author = {H. G. A. Burton and A. J. W. Thom and P. F. Loos}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.5085121}, + journal = {J. Chem. Phys.}, + pages = {041103}, + title = {Complex Adiabatic Connection: a Hidden Non-Hermitian Path from Ground to Excited States}, + volume = {150}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1063/1.5085121}} + +@article{Burton_2019b, + author = {H. G. A. Burton and A. J. W. Thom and P. F. Loos}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.9b00289}, + journal = {J. Chem. Theory Comput.}, + pages = {4374--4385}, + title = {Parity-Time Symmetry in Hartree-Fock Theory}, + volume = {15}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.9b00289}} + +@article{Bytautas_2009, + author = {Bytautas, Laimutis and Ruedenberg, Klaus}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/j.chemphys.2008.11.021}, + issn = {0301-0104}, + journal = {Chem. Phys.}, + month = {Feb}, + number = {1-3}, + pages = {64--75}, + publisher = {Elsevier BV}, + title = {A priori identification of configurational deadwood}, + url = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}, + volume = {356}, + year = {2009}, + bdsk-url-1 = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}} + +@article{Bytautas_2011, + author = {Bytautas, Laimutis and Henderson, Thomas M. and {Jim{\'e}nez-Hoyos}, Carlos A. and Ellis, Jason K. and Scuseria, Gustavo E.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3613706}, + file = {/home/antoinem/Zotero/storage/IPX4UQJG/Bytautas et al. - 2011 - Seniority and orbital symmetry as tools for establ.pdf}, + journal = {J. Chem. Phys.}, + pages = {044119}, + publisher = {{American Institute of Physics}}, + title = {Seniority and Orbital Symmetry as Tools for Establishing a Full Configuration Interaction Hierarchy}, + volume = {135}, + year = {2011}, + bdsk-url-1 = {https://doi.org/10.1063/1.3613706}} + +@article{Caffarel_2005, + author = {Michel Caffarel and Jean-Pierre Daudey and Jean-Louis Heully and Alejandro Ram{\'\i}rez-Sol{\'\i}s}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.2011393}, + journal = {J. Chem. Phys.}, + number = {9}, + pages = {094102}, + title = {Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom}, + url = {https://doi.org/10.1063/1.2011393}, + volume = {123}, + year = {2005}, + bdsk-url-1 = {https://doi.org/10.1063/1.2011393}, + bdsk-url-2 = {http://dx.doi.org/10.1063/1.2011393}} + +@article{Caffarel_2007, + author = {Caffarel, Michel and Hern{\'a}ndez-Lamoneda, Ram{\'o}n and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/physrevlett.99.153001}, + issn = {1079-7114}, + journal = {Phys. Rev. Lett.}, + month = {Oct}, + number = {15}, + publisher = {American Physical Society (APS)}, + title = {Multireference Quantum Monte Carlo Study of theO4Molecule}, + url = {http://dx.doi.org/10.1103/PhysRevLett.99.153001}, + volume = {99}, + year = {2007}, + bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevLett.99.153001}, + bdsk-url-2 = {http://dx.doi.org/10.1103/physrevlett.99.153001}} + +@article{Caffarel_2009, + author = {Caffarel, Michel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1007/s00214-009-0713-y}, + issn = {1432-2234}, + journal = {Theor. Chem. Acc.}, + month = {Dec}, + number = {3-4}, + pages = {275--287}, + publisher = {Springer Nature}, + title = {The lithium--thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry}, + url = {http://dx.doi.org/10.1007/s00214-009-0713-y}, + volume = {126}, + year = {2009}, + bdsk-url-1 = {http://dx.doi.org/10.1007/s00214-009-0713-y}} + +@article{Caffarel_2010, + author = {Thomas Bouab\c{c}a and Beno\^{i}t Bra\"{\i}da and Michel Caffarel}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3457364}, + journal = {J. Chem. Phys.}, + number = {4}, + pages = {044111}, + title = {Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo}, + url = {https://doi.org/10.1063/1.3457364}, + volume = {133}, + year = {2010}, + bdsk-url-1 = {https://doi.org/10.1063/1.3457364}, + bdsk-url-2 = {http://dx.doi.org/10.1063/1.3457364}} + +@article{Caffarel_2014, + author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ramirez-Solis, Alejandro}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct5004252}, + issn = {1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = {Dec}, + number = {12}, + pages = {5286--5296}, + publisher = {American Chemical Society (ACS)}, + title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2Molecule}, + url = {http://dx.doi.org/10.1021/ct5004252}, + volume = {10}, + year = {2014}, + bdsk-url-1 = {http://dx.doi.org/10.1021/ct5004252}} + +@article{Caffarel_2016, + author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4947093}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Apr}, + number = {15}, + pages = {151103}, + publisher = {AIP Publishing}, + title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule}, + url = {http://dx.doi.org/10.1063/1.4947093}, + volume = {144}, + year = {2016}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.4947093}} + +@inbook{Caffarel_2016b, + author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama}, + booktitle = {Recent Progress in Quantum Monte Carlo}, + chapter = {2}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/bk-2016-1234.ch002}, + pages = {15-46}, + title = {Using CIPSI Nodes in Diffusion Monte Carlo}, + url = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}, + year = {2016}, + bdsk-url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}, + bdsk-url-2 = {http://dx.doi.org/10.1021/bk-2016-1234.ch002}} + +@article{Cai_2000c, + author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1312826}, + journal = {J. Chem. Phys.}, + number = {17}, + pages = {7084--7096}, + title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule}, + url = {https://doi.org/10.1063/1.1312826}, + volume = {113}, + year = {2000}, + bdsk-url-1 = {https://doi.org/10.1063/1.1312826}} + +@article{Caricato_2010, + author = {Caricato, M. and Trucks, G. W. and Frisch, M. J. and Wiberg, K. B.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {J. Chem. Theory Comput.}, + pages = {370--383}, + title = {Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment}, + volume = {6}, + year = 2010} + +@article{Carlini_2006, + author = {Carlini, Alberto and Hosoya, Akio and Koike, Tatsuhiko and Okudaira, Yosuke}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.96.060503}, + file = {/Users/loos/Zotero/storage/JVFY9Z4R/Carlini et al. - 2006 - Time-Optimal Quantum Evolution.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + month = feb, + number = {6}, + title = {Time-{{Optimal Quantum Evolution}}}, + volume = {96}, + year = {2006}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.96.060503}} + +@article{Casanova_2008, + author = {Casanova,David and Head-Gordon,Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.2965131}, + journal = {J. Chem. Phys.}, + number = {6}, + pages = {064104}, + title = {The spin-flip extended single excitation configuration interaction method}, + volume = {129}, + year = {2008}, + bdsk-url-1 = {https://doi.org/10.1063/1.2965131}} + +@article{Casanova_2009a, + author = {Casanova,David and Slipchenko,Lyudmila V. and Krylov,Anna I. and Head-Gordon,Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3066652}, + journal = {J. Chem. Phys.}, + number = {4}, + pages = {044103}, + title = {Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples}, + volume = {130}, + year = {2009}, + bdsk-url-1 = {https://doi.org/10.1063/1.3066652}} + +@article{Casanova_2009b, + abstract = {A new formulation of the spin-flip (SF) method is presented. The electronic wave function is specified by the definition of an active space and through α-to-β excitations from a Hartree--Fock reference. The method belongs to the restricted active space (RAS) family{,} where the CI expansion is restricted by classifying the molecular orbitals in three subspaces. Properties such as spin completeness{,} variationality{,} size consistency{,} size intensivity{,} and orbital invariance are discussed. The implementation and applications use a particular truncation of the wave function{,} with the inclusion of hole and particle contributions such that for fixed active space size{,} the number of amplitudes is linear in molecular size. This approach is used to investigate single and double bond-breaking{,} the singlet--triplet gap of linear acenes{,} electronic transitions in three Ni(ii) octahedral complexes{,} the low-lying states of the 2{,}5-didehydrometaxylylene (DDMX) tetraradical and the ground state multiplicity of 28 non-Kekul{\'e} structures. The results suggest that this approach can provide a quite well balanced description of nearly degenerate electronic states at moderate computational cost.}, + author = {Casanova, David and Head-Gordon, Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1039/B911513G}, + journal = {Phys. Chem. Chem. 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Lett.}, + month = {Mar}, + numpages = {0}, + pages = {2457--2460}, + publisher = {American Physical Society}, + title = {Excitonic and Quasiparticle Gaps in Si Nanocrystals}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.84.2457}, + volume = {84}, + year = {2000}, + bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.84.2457}, + bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.84.2457}} + +@article{Delgado_2010, + author = {Delgado, Juan Luis and Bouit, Pierre-Antoine and Filippone, Salvatore and Herranz, Ma\'Angeles and Mart\'in, Nazario}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1039/c003088k}, + issn = {1359-7345, 1364-548X}, + journal = {Chem. Comm.}, + number = {27}, + pages = {4853}, + shorttitle = {Organic Photovoltaics}, + title = {Organic Photovoltaics: A Chemical Approach}, + volume = {46}, + year = {2010}, + bdsk-url-1 = {https://doi.org/10.1039/c003088k}} + +@article{Deur_2017, + author = {Deur, Killian and Mazouin, Laurent and Fromager, Emmanuel}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevB.95.035120}, + file = {/Users/loos/Zotero/storage/966B9AIB/Deur et al. - 2017 - Exact ensemble density functional theory for excit.pdf}, + issn = {2469-9950, 2469-9969}, + journal = {Phys. Rev. B}, + month = jan, + number = {3}, + pages = {035120}, + shorttitle = {Exact Ensemble Density Functional Theory for Excited States in a Model System}, + title = {Exact Ensemble Density Functional Theory for Excited States in a Model System: {{Investigating}} the Weight Dependence of the Correlation Energy}, + volume = {95}, + year = {2017}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.95.035120}} + +@article{Deur_2018, + abstract = {Gross\textendash{}Oliveira\textendash{}Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excitedstate densities. The ensemble energy (i.e. the weighted sum of ground- and excited-state energies) can be obtained variationally as a functional of the ensemble density. Like in DFT, the key ingredient to model in GOK-DFT is the exchange-correlation functional. Developing density-functional approximations (DFAs) for ensembles is a complicated task as both density and weight dependencies should in principle be reproduced. In a recent paper [Phys. Rev. B 95, 035120 (2017)], the authors applied exact GOK-DFT to the simple but nontrivial Hubbard dimer in order to investigate (numerically) the importance of weight dependence in the calculation of excitation energies. In this work, we derive analytical DFAs for various density and correlation regimes by means of a Legendre\textendash{}Fenchel transform formalism. Both functional and density driven errors are evaluated for each DFA. Interestingly, when the ensemble exact-exchange-only functional is used, these errors can be large, in particular if the dimer is symmetric, but they cancel each other so that the excitation energies obtained by linear interpolation are always accurate, even in the strongly correlated regime.}, + archiveprefix = {arXiv}, + author = {Deur, Killian and Mazouin, Laurent and Senjean, Bruno and Fromager, Emmanuel}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1140/epjb/e2018-90124-7}, + file = {/Users/loos/Zotero/storage/2398CIXN/Deur et al. - 2018 - Exploring weight-dependent density-functional appr.pdf}, + journal = {Eur. Phys. J. B}, + keywords = {Physics - Chemical Physics,Condensed Matter - Strongly Correlated Electrons}, + month = jul, + number = {7}, + pages = {162}, + title = {Exploring Weight-Dependent Density-Functional Approximations for Ensembles in the {{Hubbard}} Dimer}, + volume = {91}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1140/epjb/e2018-90124-7}} + +@article{Deur_2019, + author = {K. Deur and E. Fromager}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.5084312}, + journal = {J. Chem. Phys.}, + pages = {094106}, + title = {Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation}, + volume = {150}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1063/1.5084312}} + +@article{Diedrich_2005, + author = {Diedrich, Christian and L{\"u}chow, Arne and Grimme, Stefan}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1846654}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Jan}, + number = {2}, + pages = {021101}, + publisher = {AIP Publishing}, + title = {Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls}, + url = {http://dx.doi.org/10.1063/1.1846654}, + volume = {122}, + year = {2005}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.1846654}} + +@article{Dierksen_2004, + author = {Dierksen, M. and Grimme, S.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {J. Chem. Phys.}, + pages = {3544--3554}, + title = {A density functional calculation of the vibronic structure of electronic absorption spectra}, + volume = 120, + year = 2004} + +@article{Dierksen_2004b, + author = {Dierksen, M. and Grimme, S.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = JPCA, + pages = {10225-10237}, + title = {The Vibronic Structure of Electronic Absorption Spectra of Large Molecules: A Time-Dependent Density Functional Study on the Influence of \emph{Exact} Hartree-Fock Exchange}, + volume = 108, + year = 2004} + +@article{Doblhoff_Dier_2016, + author = {Doblhoff-Dier, Katharina and Meyer, J{\"o}rg and Hoggan, Philip E. and Kroes, Geert-Jan and Wagner, Lucas K.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.6b00160}, + issn = {1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = {Jun}, + number = {6}, + pages = {2583--2597}, + publisher = {American Chemical Society (ACS)}, + title = {Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules}, + url = {http://dx.doi.org/10.1021/acs.jctc.6b00160}, + volume = {12}, + year = {2016}, + bdsk-url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00160}} + +@article{Dolgov_2004, + author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/qua.10745}, + issn = {1097-461X}, + journal = {Int. J. Quantum Chem.}, + keywords = {nitrosomethane, excited states, torsion potential, CASSCF, MR-AQCC}, + number = {6}, + pages = {589--597}, + publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + title = {Ab Initio Description of the Structure and Dynamics of the Nitrosomethane Molecule in the First Excited Singlet and Triplet Electronic States}, + url = {http://dx.doi.org/10.1002/qua.10745}, + volume = {96}, + year = {2004}, + bdsk-url-1 = {http://dx.doi.org/10.1002/qua.10745}} + +@article{Dolgov_2004b, + author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Godunov, Igor A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/qua.10683}, + issn = {1097-461X}, + journal = {Int. J. Quantum Chem.}, + number = {3}, + pages = {193--201}, + title = {Structure of the Nitrosomethane Molecule (CH$_3$NO) in the Ground Electronic State: Testing of Ab Initio Methods for the Description of Potential Energy Surface}, + url = {http://dx.doi.org/10.1002/qua.10683}, + volume = {96}, + year = {2004}, + bdsk-url-1 = {http://dx.doi.org/10.1002/qua.10683}} + +@article{Dolgov_2004c, + author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/qua.20186}, + issn = {1097-461X}, + journal = {Int. J. Quantum Chem.}, + keywords = {excited electronic states, CASSCF, MR-CI, MR-AQCC, VibSCF}, + number = {4}, + pages = {509--518}, + publisher = {John Wiley & Sons, Inc.}, + title = {Structure and Vibrations of the CF$_3$NO Molecule in the Ground and Lowest Excited Electronic States: A Test of Ab Initio Methods}, + url = {http://dx.doi.org/10.1002/qua.20186}, + volume = {100}, + year = {2004}, + bdsk-url-1 = {http://dx.doi.org/10.1002/qua.20186}} + +@article{Doppler_2016, + author = {Doppler, J\"org and Mailybaev, Alexei A. and B\"ohm, Julian and Kuhl, Ulrich and Girschik, Adrian and Libisch, Florian and Milburn, Thomas J. and Rabl, Peter and Moiseyev, Nimrod and Rotter, Stefan}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1038/nature18605}, + file = {/Users/loos/Zotero/storage/5KBF7YTY/Doppler et al. - 2016 - Dynamically encircling an exceptional point for as.pdf}, + issn = {0028-0836, 1476-4687}, + journal = {Nature}, + month = sep, + number = {7618}, + pages = {76-79}, + title = {Dynamically Encircling an Exceptional Point for Asymmetric Mode Switching}, + volume = {537}, + year = {2016}, + bdsk-url-1 = {https://doi.org/10.1038/nature18605}} + +@article{Dreuw_2003, + author = {Dreuw, Andreas and Weisman, Jennifer L. and {Head-Gordon}, Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1590951}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = aug, + number = {6}, + pages = {2943-2946}, + title = {Long-Range Charge-Transfer Excited States in Time-Dependent Density Functional Theory Require Non-Local Exchange}, + volume = {119}, + year = {2003}, + bdsk-url-1 = {https://doi.org/10.1063/1.1590951}} + +@article{Dreuw_2004, + author = {Dreuw, Andreas and Head-Gordon, Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ja039556n}, + file = {/Users/loos/Zotero/storage/TSG4VHAB/Dreuw and Head-Gordon - 2004 - Failure of Time-Dependent Density Functional Theor.pdf}, + issn = {0002-7863, 1520-5126}, + journal = {J. Am. Chem. Soc.}, + month = mar, + number = {12}, + pages = {4007-4016}, + shorttitle = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}}, + title = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}: {{The Zincbacteriochlorin}}-{{Bacteriochlorin}} and {{Bacteriochlorophyll}}-{{Spheroidene Complexes}}}, + volume = {126}, + year = {2004}, + bdsk-url-1 = {https://doi.org/10.1021/ja039556n}} + +@article{Dreuw_2005, + author = {Dreuw, Andreas and Head-Gordon, Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/cr0505627}, + file = {/Users/loos/Zotero/storage/WKGXAHGE/Dreuw_2005.pdf}, + issn = {0009-2665, 1520-6890}, + journal = {Chem. Rev.}, + month = nov, + number = {11}, + pages = {4009--4037}, + title = {Single-{{Reference}} Ab {{Initio Methods}} for the {{Calculation}} of {{Excited States}} of {{Large Molecules}}}, + volume = {105}, + year = {2005}, + bdsk-url-1 = {https://dx.doi.org/10.1021/cr0505627}} + +@article{Dreuw_2015, + author = {Dreuw, Andreas and Wormit, Michael}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/wcms.1206}, + issn = {1759-0884}, + journal = {WIREs Comput. Mol. Sci.}, + number = {1}, + pages = {82--95}, + publisher = {Wiley Periodicals, Inc.}, + title = {The Algebraic Diagrammatic Construction Scheme for the Polarization Propagator for the Calculation of Excited States}, + url = {http://dx.doi.org/10.1002/wcms.1206}, + volume = {5}, + year = {2015}, + bdsk-url-1 = {http://dx.doi.org/10.1002/wcms.1206}} + +@article{Drowart_1967, + author = {J. Drowart and A. Pattoret and S. Smoes}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {Proc. Br. Ceram. Soc.}, + pages = {67−88}, + title = {Mass Spectrometric Studies of the Vaporization of Refractory Compounds}, + volume = {8}, + year = {1967}} + +@article{Dubeck__2016, + author = {Dubeck{\'y}, Mat{\'u}{\v s} and Mit\'a\v{s}, Lubos and Jure{\v c}ka, Petr}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.chemrev.5b00577}, + issn = {1520-6890}, + journal = {Chem. Rev.}, + month = {May}, + number = {9}, + pages = {5188--5215}, + publisher = {American Chemical Society (ACS)}, + title = {Noncovalent Interactions by Quantum Monte Carlo}, + url = {http://dx.doi.org/10.1021/acs.chemrev.5b00577}, + volume = {116}, + year = {2016}, + bdsk-url-1 = {http://dx.doi.org/10.1021/acs.chemrev.5b00577}} + +@article{Dubecky_2010, + author = {Dubeck{\'y}, M. and Derian, R. and Mitas, L. and {\v S}tich, I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3506028}, + file = {/Users/loos/Zotero/storage/CRWWWYSF/Dubeck{\'y} et al. - 2010 - Ground and excited electronic states of azobenzene.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = dec, + number = {24}, + pages = {244301}, + shorttitle = {Ground and Excited Electronic States of Azobenzene}, + title = {Ground and Excited Electronic States of Azobenzene: {{A}} Quantum {{Monte Carlo}} Study}, + volume = {133}, + year = {2010}, + bdsk-url-1 = {https://doi.org/10.1063/1.3506028}} + +@article{Dumont_2008, + author = {Dumont, Elise and Loos, Pierre-Francois and Assfeld, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/j.cplett.2008.05.010}, + file = {/Users/loos/Zotero/storage/5Q5WP253/12.pdf}, + issn = {00092614}, + journal = {Chem. Phys. Lett.}, + month = jun, + number = {4-6}, + pages = {276--280}, + title = {Effect of Ring Strain on Disulfide Electron Attachment}, + volume = {458}, + year = {2008}, + bdsk-url-1 = {https://dx.doi.org/10.1016/j.cplett.2008.05.010}} + +@article{Dumont_2008a, + author = {Dumont, Elise and Loos, Pierre-Francois and Assfeld, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/jp806465e}, + file = {/Users/loos/Zotero/storage/5FHSI4FF/14.pdf}, + issn = {1520-6106, 1520-5207}, + journal = {J. Phys. Chem. B}, + month = oct, + number = {43}, + pages = {13661--13669}, + title = {Factors {{Governing Electron Capture}} by {{Small Disulfide Loops}} in {{Two}}-{{Cysteine Peptides}}}, + volume = {112}, + year = {2008}, + bdsk-url-1 = {https://dx.doi.org/10.1021/jp806465e}} + +@article{Dumont_2008b, + author = {Dumont, Elise and Loos, Pierre-Francois and Laurent, Adele D. and Assfeld, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct800161m}, + file = {/Users/loos/Zotero/storage/AU5GAG48/13.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = aug, + number = {8}, + pages = {1171--1173}, + title = {Huge {{Disulfide}}-{{Linkage}}'{{S Electron Capture Variation Induced}} by {{$\alpha$}}-{{Helix Orientation}}}, + volume = {4}, + year = {2008}, + bdsk-url-1 = {https://dx.doi.org/10.1021/ct800161m}} + +@article{Dumont_2009, + author = {Dumont, Elise and Laurent, Adele D. and Loos, Pierre-Francois and Assfeld, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct900093h}, + file = {/Users/loos/Zotero/storage/DXBEWEYC/15.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory. Comput.}, + month = jun, + number = {6}, + pages = {1700--1708}, + title = {Analyzing the {{Selectivity}} and {{Successiveness}} of a {{Two}}-{{Electron Capture}} on a {{Multiply Disulfide}}-{{Linked Protein}}}, + volume = {5}, + year = {2009}, + bdsk-url-1 = {https://dx.doi.org/10.1021/ct900093h}} + +@article{Dumont_2010, + author = {Dumont, Elise and Loos, Pierre-Francois and Laurent, Adele D. and Assfeld, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/qua.22072}, + file = {/Users/loos/Zotero/storage/4VG63LZM/20.pdf}, + issn = {00207608, 1097461X}, + journal = {Int. J. Quantum Chem.}, + month = mar, + number = {3}, + pages = {513--523}, + title = {Electronic Effects and Ring Strain Influences on the Electron Uptake by Selenium-Containing Bonds}, + volume = {110}, + year = {2010}, + bdsk-url-1 = {https://dx.doi.org/10.1002/qua.22072}} + +@article{Dupuy_2015, + author = {Dupuy, Nicolas and Bouaouli, Samira and Mauri, Francesco and Sorella, Sandro and Casula, Michele}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4922048}, + file = {/Users/loos/Zotero/storage/EQRHVUV2/Dupuy et al. - 2015 - Vertical and adiabatic excitations in anthracene f.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = jun, + number = {21}, + pages = {214109}, + shorttitle = {Vertical and Adiabatic Excitations in Anthracene from Quantum {{Monte Carlo}}}, + title = {Vertical and Adiabatic Excitations in Anthracene from Quantum {{Monte Carlo}}: {{Constrained}} Energy Minimization for Structural and Electronic Excited-State Properties in the {{JAGP}} Ansatz}, + volume = {142}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1063/1.4922048}} + +@article{Durig_1984, + author = {Durig, J.R. and Whang, C.M. and Attia, G.M. and Li, Y.S.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/0022-2852(84)90182-6}, + issn = {00222852}, + journal = {J. Mol. Spectrosc.}, + month = dec, + number = {2}, + pages = {240-248}, + title = {Microwave Spectra, Structure, and Barrier to Internal Rotation of {{CH3SnH2D}}, {{CH3SnHD2}} and {{CH3SnD3}}}, + volume = {108}, + year = {1984}, + bdsk-url-1 = {https://doi.org/10.1016/0022-2852(84)90182-6}} + +@article{Dvorak_2019b, + author = {M. Dvorak and D. Golze and P. Rinke}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevMaterials.3.070801}, + journal = {Phys. Rev. Mat.}, + pages = {070801(R)}, + title = {Quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with $GW$/BSE}, + volume = {3}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.99.115134}} + +@article{Dykstra_1977, + author = {Dykstra, Clifford E. and Lucchese, Robert R. and Schaefer, Henry F.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.435214}, + issn = {00219606}, + journal = {J. Chem. Phys.}, + number = {6}, + pages = {2422}, + title = {Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal}, + volume = {67}, + year = {1977}, + bdsk-url-1 = {https://doi.org/10.1063/1.435214}} + +@article{Dykstra_1977a, + author = {Dykstra, Clifford E. and Lucchese, Robert R. and Schaefer, Henry F.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.435214}, + issn = {00219606}, + journal = {J. Chem. 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Phys.}, + month = may, + number = {18}, + pages = {184104}, + title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations}, + volume = {142}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1063/1.4919773}} + +@inbook{Filatov_2015b, + abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. 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Phys.}, + month = {Apr}, + number = {15}, + pages = {154107}, + publisher = {AIP Publishing}, + title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster}, + url = {http://dx.doi.org/10.1063/1.4980034}, + volume = {146}, + year = {2017}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.4980034}} + +@article{Garniron_2017b, + author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4992127}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + number = {3}, + pages = {034101}, + publisher = {AIP Publishing}, + title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory}, + url = {http://dx.doi.org/10.1063/1.4992127}, + volume = {147}, + year = {2017}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.4992127}} + +@article{Garniron_2018, + author = {Y. Garniron and A. Scemama and E. Giner and M. Caffarel and P. F. Loos}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.5044503}, + journal = {J. Chem. Phys.}, + pages = {064103}, + title = {Selected Configuration Interaction Dressed by Perturbation}, + volume = {149}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1063/1.5044503}} + +@article{Garniron_2019, + author = {Y. Garniron and K. Gasperich and T. Applencourt and A. Benali and A. Fert{\'e} and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.9b00176}, + journal = {J. Chem. Theory Comput.}, + pages = {3591}, + title = {Quantum Package 2.0: a open-source determinant-driven suite of programs}, + volume = {15}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.9b00176}} + +@article{Garziano_2016, + author = {Garziano, Luigi and Macr\`i, Vincenzo and Stassi, Roberto and Di Stefano, Omar and Nori, Franco and Savasta, Salvatore}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.117.043601}, + file = {/Users/loos/Zotero/storage/L994UR4E/Garziano et al. - 2016 - One Photon Can Simultaneously Excite Two or More A.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. 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Phys.}, + month = dec, + number = {24}, + pages = {244102}, + title = {Basis Functions for Electronic Structure Calculations on Spheres}, + volume = {141}, + year = {2014}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.4903984}} + +@article{Giner_2013, + author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1139/cjc-2013-0017}, + issn = {1480-3291}, + journal = {Can. J. Chem.}, + month = {Sep}, + number = {9}, + pages = {879--885}, + publisher = {Canadian Science Publishing}, + title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations}, + url = {http://dx.doi.org/10.1139/cjc-2013-0017}, + volume = {91}, + year = {2013}, + bdsk-url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}} + +@article{Giner_2015, + author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4905528}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Jan}, + number = {4}, + pages = {044115}, + publisher = {AIP Publishing}, + title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions}, + url = {http://dx.doi.org/10.1063/1.4905528}, + volume = {142}, + year = {2015}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.4905528}} + +@article{Giner_2016, + author = {Giner, E. and David, G. and Scemama, A. and Malrieu, J. P.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4940781}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Feb}, + number = {6}, + pages = {064101}, + publisher = {AIP Publishing}, + title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism}, + url = {http://dx.doi.org/10.1063/1.4940781}, + volume = {144}, + year = {2016}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.4940781}} + +@article{Giner_2017a, + author = {Giner, Emmanuel and Angeli, Celestino and Garniron, Yann and Scemama, Anthony and Malrieu, Jean-Paul}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4984616}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Jun}, + number = {22}, + pages = {224108}, + publisher = {AIP Publishing}, + title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves}, + url = {http://dx.doi.org/10.1063/1.4984616}, + volume = {146}, + year = {2017}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.4984616}} + +@article{Giner_2017b, + author = {Giner, E. and Angeli, C. and Scemama, A. and Malrieu, J.-P.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/j.comptc.2017.03.001}, + issn = {2210-271X}, + journal = {Comput. Theor. Chem.}, + month = {Sep}, + pages = {134--140}, + publisher = {Elsevier BV}, + title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects}, + url = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}, + volume = {1116}, + year = {2017}, + bdsk-url-1 = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}} + +@article{Giner_2018, + author = {E. Giner and B. Pradines and A. Fert{{\'e}} and R. Assaraf and A. Savin and J. 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Phys.}, + pages = {144118}, + title = {Chemically accurate excitation energies with small basis sets}, + volume = {151}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1063/1.5052714}} + +@article{Giner_2020, + author = {Giner,Emmanuel and Scemama,Anthony and Loos,Pierre-Fran{\c c}ois and Toulouse,Julien}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/5.0002892}, + journal = {J. Chem. Phys.}, + number = {17}, + pages = {174104}, + title = {A basis-set error correction based on density-functional theory for strongly correlated molecular systems}, + volume = {152}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1063/5.0002892}} + +@article{Goll_2005, + author = {Erich Goll and Hans-Joachim Werner and Hermann Stoll}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {Phys. Chem. Chem. 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Phys.}, + month = jan, + number = {1}, + pages = {014103}, + shorttitle = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics}, + title = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics: {{Resolving}} ``Delocalization'' Errors in a ``Correlation Free'' Density Functional}, + volume = {138}, + year = {2013}, + bdsk-url-1 = {https://doi.org/10.1063/1.4773284}} + +@article{Gould_2014, + author = {Gould, Tim and Toulouse, Julien}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.90.050502}, + file = {/Users/loos/Zotero/storage/QIMXFUQN/Gould and Toulouse - 2014 - Kohn-Sham potentials in exact density-functional t.pdf}, + issn = {1050-2947, 1094-1622}, + journal = {Phys. Rev. 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Lett.}, + month = dec, + number = {24}, + pages = {243001}, + shorttitle = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}}, + title = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}: {{Avoiding}} the {{Nonuniqueness Disaster}}}, + volume = {119}, + year = {2017}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.119.243001}} + +@article{Gould_2018a, + author = {Gould, Tim and Kronik, Leeor and Pittalis, Stefano}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.5022832}, + file = {/Users/loos/Zotero/storage/C5DEDGG2/Gould et al. - 2018 - Charge transfer excitations from exact and approxi.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + pages = {174101}, + title = {Charge Transfer Excitations from Exact and Approximate Ensemble {{Kohn}}-{{Sham}} Theory}, + volume = {148}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1063/1.5022832}} + +@article{Gould_2018b, + abstract = {The GMTKN55 benchmarking protocol introduced by [Goerigk et al.{,} Phys. Chem. Chem. Phys.{,} 2017{,} 19{,} 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55{'}s 1500 benchmarking values require energies for around 2500 systems to be calculated{,} making it a costly exercise. This manuscript introduces three subsets of GMTKN55{,} consisting of 30{,} 100 and 150 systems{,} as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach{,} and consequently can reproduce key results of the full GMTKN55 database{,} including ranking of approximations. Some results are also included for the recent MGCDB84 database.}, + author = {Gould, Tim}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1039/C8CP05554H}, + journal = {Phys. Chem. Chem. Phys.}, + pages = {27735-27739}, + publisher = {The Royal Society of Chemistry}, + title = {`Diet GMTKN55' offers accelerated benchmarking through a representative subset approach}, + volume = {20}, + year = {2018}, + bdsk-url-1 = {http://dx.doi.org/10.1039/C8CP05554H}} + +@article{Gould_2019, + author = {Gould, Tim and Pittalis, Stefano}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.123.016401}, + journal = {Phys. Rev. Lett.}, + pages = {016401}, + title = {Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States}, + volume = {123}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.123.016401}} + +@article{Gozem_2012, + abstract = {The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.}, + author = {Gozem, Samer and Huntress, Mark and Schapiro, Igor and Lindh, Roland and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct3003139}, + file = {/Users/loos/Zotero/storage/BBENY2RV/Gozem et al. - 2012 - Dynamic Electron Correlation Effects on the Ground.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = nov, + number = {11}, + pages = {4069-4080}, + title = {Dynamic {{Electron Correlation Effects}} on the {{Ground State Potential Energy Surface}} of a {{Retinal Chromophore Model}}}, + volume = {8}, + year = {2012}, + bdsk-url-1 = {https://doi.org/10.1021/ct3003139}} + +@article{Gozem_2013, + abstract = {This work investigates the performance of equation-ofmotion coupled-cluster (EOM-CC) methods for describing the changes in the potential energy surfaces of the penta-2,4-dieniminium cation, a reduced model of the retinal chromophore of visual pigments, due to dynamical electron correlation effects. The groundstate wave function of this model includes charge-transfer and diradical configurations whose weights vary along different displacements and are rapidly changing at the conical intersection between the ground and the first excited states, making the shape of the potential energy surface sensitive to a balanced description of nondynamical and dynamical correlation. Recently, variational (MRCISD) and perturbative (MRPT2) approaches for including dynamical correlation in CASSCF-based calculations were tested along three representative ground state paths. Here, we use the same three paths to compare the performance of single-reference EOM-CC methods against MRCISD and MRCISD+Q. We find that the spin-flip variant of EOM-CCSD with perturbative inclusion of triple excitations (dT or fT) produces potential energy profiles of the two lowest electronic states in quantitative agreement with MRCISD+Q (our highest-quality reference method). The nonparallelity errors and differences in vertical energy differences of the two surfaces along these scans are less than 1.4 kcal/mol (EOM-SF-CCSD(dT) versus MRCISD+Q). For comparison, the largest error of MRCISD versus MRCISD+Q is 1.7 kcal/mol. Our results show that the EOM-CC methods provide an alternative to multireference approaches and may be used to study photochemical systems like the one used in this work.}, + author = {Gozem, Samer and Krylov, Anna I. and Olivucci, Massimo}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct300759z}, + file = {/Users/loos/Zotero/storage/DG2HDM7R/Gozem et al. - 2013 - Conical Intersection and Potential Energy Surface .pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = jan, + number = {1}, + pages = {284-292}, + shorttitle = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}}, + title = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}: {{Comparison}} of {{EOM}}-{{CC}} and {{Multireference Methods}}}, + volume = {9}, + year = {2013}, + bdsk-url-1 = {https://doi.org/10.1021/ct300759z}} + +@article{Gozem_2013a, + author = {Gozem, Samer and Melaccio, Federico and Lindh, Roland and Krylov, Anna I. and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct400460h}, + file = {/Users/loos/Zotero/storage/PNMIDT7G/Gozem et al. - 2013 - Mapping the Excited State Potential Energy Surface.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = oct, + number = {10}, + pages = {4495-4506}, + title = {Mapping the {{Excited State Potential Energy Surface}} of a {{Retinal Chromophore Model}} with {{Multireference}} and {{Equation}}-of-{{Motion Coupled}}-{{Cluster Methods}}}, + volume = {9}, + year = {2013}, + bdsk-url-1 = {https://doi.org/10.1021/ct400460h}} + +@article{Gozem_2014, + abstract = {We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireference methods had been tested along the excited- and ground-state paths of PSB3 in our earlier work, the ability of these methods to correctly describe the potential energy surface shape along a CI branching plane has not yet been investigated. This is the focus of the present contribution. We find, in agreement with earlier studies by others, that standard time-dependent DFT (TDDFT) does not yield the correct two-dimensional (i.e., conical) crossing along the branching plane but rather a one-dimensional (i.e., linear) crossing along the same plane. The same type of behavior is found for SS-CASPT2(IPEA=0), SS-CASPT2(IPEA=0.25), spin-projected SF-TDDFT, EOM-SF-CCSD, and, finally, for the reference MRCISD+Q method. In contrast, we found that MRCISD, CASSCF, MS-CASPT2(IPEA=0), MS-CASPT2(IPEA=0.25), XMCQDPT2, QD-NEVPT2, non-spin-projected SF-TDDFT, and SI-SA-REKS yield the expected conical crossing. To assess the effect of the different crossing topologies (i.e., linear or conical) on the PSB3 photoisomerization efficiency, we discuss the results of 100 semiclassical trajectories computed by CASSCF and SS-CASPT2(IPEA=0.25) for a PSB3 derivative. We show that for the same initial conditions, the two methods yield similar dynamics leading to isomerization quantum yields that differ by only a few percent.}, + author = {Gozem, Samer and Melaccio, Federico and Valentini, Alessio and Filatov, Michael and {Huix-Rotllant}, Miquel and Ferr\'e, Nicolas and Frutos, Luis Manuel and Angeli, Celestino and Krylov, Anna I. and Granovsky, Alexander A. and Lindh, Roland and Olivucci, Massimo}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct500154k}, + file = {/Users/loos/Zotero/storage/VABYG9ND/Gozem et al. - 2014 - Shape of Multireference, Equation-of-Motion Couple.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = aug, + number = {8}, + pages = {3074-3084}, + title = {Shape of {{Multireference}}, {{Equation}}-of-{{Motion Coupled}}-{{Cluster}}, and {{Density Functional Theory Potential Energy Surfaces}} at a {{Conical Intersection}}}, + volume = {10}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1021/ct500154k}} + +@article{Grimme_2004, + author = {Grimme, S. and Izgorodina, E. I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {Chem. Phys.}, + pages = {223--230}, + title = {Calculation of 0--0 Excitation Energies of Organic Molecules by CIS(D) Quantum Chemical Methods}, + volume = 305, + year = {2004}} + +@article{Gross_1988, + author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.37.2809}, + file = {/Users/loos/Zotero/storage/H33LDJJ6/Gross et al. - 1988 - Density-functional theory for ensembles of fractio.pdf}, + issn = {0556-2791}, + journal = {Phys. Rev. A}, + month = apr, + number = {8}, + pages = {2809-2820}, + title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{I}}. {{Basic}} Formalism}, + volume = {37}, + year = {1988}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.37.2809}} + +@article{Gross_1988a, + author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.37.2805}, + file = {/Users/loos/Zotero/storage/24I8IUKS/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf}, + issn = {0556-2791}, + journal = {Phys. Rev. A}, + month = apr, + number = {8}, + pages = {2805-2808}, + title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States}, + volume = {37}, + year = {1988}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}} + +@article{Gross_1988b, + author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.37.2809}, + file = {/Users/loos/Zotero/storage/V9XVGNHV/Gross et al. - 1988 - Density-functional theory for ensembles of fractio.pdf}, + issn = {0556-2791}, + journal = {Phys. Rev. A}, + month = apr, + number = {8}, + pages = {2809-2820}, + title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{I}}. {{Basic}} Formalism}, + volume = {37}, + year = {1988}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.37.2809}} + +@article{Gross_1988c, + author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.37.2805}, + file = {/Users/loos/Zotero/storage/3T7YFYJX/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf}, + issn = {0556-2791}, + journal = {Phys. Rev. A}, + month = apr, + number = {8}, + pages = {2805-2808}, + title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States}, + volume = {37}, + year = {1988}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}} + +@article{Grossman_2001, + author = {Grossman, Jeffrey C. and Rohlfing, Michael and Mitas, Lubos and Louie, Steven G. and Cohen, Marvin L.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.86.472}, + file = {/Users/loos/Zotero/storage/FGCU52SP/Grossman et al. - 2001 - High Accuracy Many-Body Calculational Approaches f.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + month = jan, + number = {3}, + pages = {472-475}, + title = {High {{Accuracy Many}}-{{Body Calculational Approaches}} for {{Excitations}} in {{Molecules}}}, + volume = {86}, + year = {2001}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.86.472}} + +@article{Grossman_2002, + author = {Grossman, Jeffrey C.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1487829}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Jul}, + number = {4}, + pages = {1434--1440}, + publisher = {AIP Publishing}, + title = {Benchmark quantum Monte Carlo calculations}, + url = {http://dx.doi.org/10.1063/1.1487829}, + volume = {117}, + year = {2002}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.1487829}} + +@article{Guareschi_2013, + author = {Guareschi, Riccardo and Filippi, Claudia}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct400876y}, + file = {/Users/loos/Zotero/storage/HJKGZLDW/Guareschi and Filippi - 2013 - Ground- and Excited-State Geometry Optimization of.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = dec, + number = {12}, + pages = {5513-5525}, + title = {Ground- and {{Excited}}-{{State Geometry Optimization}} of {{Small Organic Molecules}} with {{Quantum Monte Carlo}}}, + volume = {9}, + year = {2013}, + bdsk-url-1 = {https://doi.org/10.1021/ct400876y}} + +@article{Guareschi_2014, + author = {Guareschi, Riccardo and Floris, Franca Maria and Amovilli, Claudio and Filippi, Claudia}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct500723s}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = dec, + number = {12}, + pages = {5528-5537}, + shorttitle = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}}, + title = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}: {{A Quantum Monte Carlo}} and {{Density Functional Study}}}, + volume = {10}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1021/ct500723s}} + +@article{Guareschi_2016a, + author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.6b00044}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = apr, + number = {4}, + pages = {1674-1683}, + shorttitle = {Introducing {{QMC}}/{{MMpol}}}, + title = {Introducing {{QMC}}/{{MMpol}}: {{Quantum Monte Carlo}} in {{Polarizable Force Fields}} for {{Excited States}}}, + volume = {12}, + year = {2016}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.6b00044}} + +@article{Gui_2018, + author = {Gui, Xin and Holzer, Christof and Klopper, Wim}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.8b00014}, + journal = {J. Chem. Theory Comput.}, + number = {4}, + pages = {2127-2136}, + title = {Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe--Salpeter Formalism}, + volume = {14}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b00014}} + +@article{Gunnarsson_1976, + author = {O. Gunnarsson and B. I. Lundqvist}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevB.13.4274}, + journal = {Phys. Rev. B}, + pages = {4274}, + title = {Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism}, + volume = {13}, + year = {1976}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.13.4274}} + +@article{Gunnarsson_2017, + author = {Gunnarsson, O. and Rohringer, G. and Sch\"afer, T. and Sangiovanni, G. and Toschi, A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.119.056402}, + issue = {5}, + journal = {Phys. Rev. Lett.}, + month = {Aug}, + numpages = {5}, + pages = {056402}, + publisher = {American Physical Society}, + title = {Breakdown of Traditional Many-Body Theories for Correlated Electrons}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.119.056402}, + volume = {119}, + year = {2017}, + bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.119.056402}, + bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.119.056402}} + +@article{Guo_2009, + author = {Guo, A. and Salamo, G. J. and Duchesne, D. and Morandotti, R. and {Volatier-Ravat}, M. and Aimez, V. and Siviloglou, G. A. and Christodoulides, D. N.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.103.093902}, + file = {/Users/loos/Zotero/storage/N9Z63NAV/Guo et al. - 2009 - Observation of P T -Symmetry Breaking in Complex O.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + month = aug, + number = {9}, + pages = {093902}, + title = {Observation of {{P T}} -{{Symmetry Breaking}} in {{Complex Optical Potentials}}}, + volume = {103}, + year = {2009}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.103.093902}} + +@article{Gwaltney_1995, + author = {Steven R. Gwaltney and Rodney J. Bartlett}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {https://doi.org/10.1016/0009-2614(95)00608-7}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + number = {1}, + pages = {26--32}, + title = {An Application of the Equation-Of-Motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone}, + url = {http://www.sciencedirect.com/science/article/pii/0009261495006087}, + volume = {241}, + year = {1995}, + bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/0009261495006087}, + bdsk-url-2 = {https://doi.org/10.1016/0009-2614(95)00608-7}} + +@article{Ha_1972, + author = {Ha, Tae-Kyu}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/0022-2860(72)85029-4}, + issn = {00222860}, + journal = {J. Mol. Struct.}, + month = may, + number = {2}, + pages = {171-178}, + title = {Ab Initio Calculation of Cis-Trans Isomerization in Glyoxal}, + volume = {12}, + year = {1972}, + bdsk-url-1 = {https://doi.org/10.1016/0022-2860(72)85029-4}} + +@article{Hadad_1993, + author = {Hadad, Christopher M. and Foresman, James B. and Wiberg, Kenneth B.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/j100119a010}, + journal = {J. Phys. Chem.}, + number = {17}, + pages = {4293--4312}, + title = {Excited States of Carbonyl Compounds. 1. Formaldehyde and Acetaldehyde}, + url = {http://dx.doi.org/10.1021/j100119a010}, + volume = {97}, + year = {1993}, + bdsk-url-1 = {http://dx.doi.org/10.1021/j100119a010}} + +@article{Haghighi_Mood_2017, + author = {Haghighi Mood, Kaveh and L{\"u}chow, Arne}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jpca.7b05798}, + issn = {1520-5215}, + journal = {J. Phys. Chem. A}, + month = {Aug}, + number = {32}, + pages = {6165--6171}, + publisher = {American Chemical Society (ACS)}, + title = {Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS}, + url = {http://dx.doi.org/10.1021/acs.jpca.7b05798}, + volume = {121}, + year = {2017}, + bdsk-url-1 = {http://dx.doi.org/10.1021/acs.jpca.7b05798}} + +@article{Hald_2002, + author = {Hald, Kasper and J\o{}rgensen, Poul and Christiansen, Ove and Koch, Henrik}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1457431}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = apr, + number = {14}, + pages = {5963-5970}, + title = {Implementation of Electronic Ground States and Singlet and Triplet Excitation Energies in Coupled Cluster Theory with Approximate Triples Corrections}, + volume = {116}, + year = {2002}, + bdsk-url-1 = {https://doi.org/10.1063/1.1457431}} + +@article{Hammond_1987, + author = {Brian L. Hammond and Peter J. Reynolds and William A. Lester}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.453345}, + journal = {J. Chem. Phys.}, + month = {jul}, + number = {2}, + pages = {1130--1136}, + publisher = {{AIP} Publishing}, + title = {Valence quantum Monte Carlo with ab initio effective core potentials}, + url = {https://doi.org/10.1063%2F1.453345}, + volume = {87}, + year = 1987, + bdsk-url-1 = {https://doi.org/10.1063%2F1.453345}, + bdsk-url-2 = {http://dx.doi.org/10.1063/1.453345}} + +@article{Handy_1999, + author = {Handy, Nicholas C. and Tozer, David J.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/(SICI)1096-987X(19990115)20:1<106::AID-JCC11>3.0.CO;2-P}, + issn = {0192-8651, 1096-987X}, + journal = {J. Comput. 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Phys.}, + month = apr, + number = {16}, + pages = {6244-6258}, + shorttitle = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes}, + title = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes: {{Benzene}} and Naphthalene}, + volume = {104}, + year = {1996}, + bdsk-url-1 = {https://doi.org/10.1063/1.471286}} + +@article{Hattig_2000, + author = {Hattig, C. and Weigend, F.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {J. Chem. Phys.}, + pages = {5154--5161}, + title = {CC2 Excitation Energy Calculations on Large Molecules Using the Resolution of the Identity Approximation}, + volume = 113, + year = 2000} + +@article{Hattig_2012, + author = {C. Hattig and W. Klopper and A. Kohn and D. P. Tew}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/cr200168z}, + journal = {Chem. 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Phys.}, + pages = {224108}, + title = {Density matrix renormalization group with efficient dynamical electron correlation through range separation}, + volume = {142}, + year = {2015}} + +@article{Hedegard_2018, + author = {Erik Donovan Hedegard and Julien Toulouse and Hans J{\o}rgen Aagaard Jensen}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.5013306}, + journal = {J. Chem. Phys.}, + pages = {214103}, + title = {Multiconfigurational short-range density-functional theory for open-shell systems}, + volume = {148}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1063/1.5013306}} + +@article{Hedin_1965, + author = {Hedin, Lars}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRev.139.A796}, + file = {/Users/loos/Zotero/storage/ZGMCVKPC/Hedin_1965.pdf}, + journal = {Phys. Rev.}, + number = {3A}, + pages = {A796}, + title = {New Method for Calculating the One-Particle {{Green}}'s Function with Application to the Electron-Gas Problem}, + volume = {139}, + year = {1965}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRev.139.A796}} + +@article{Heiss_1971, + author = {Heiss, W.D.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/0375-9474(71)90882-7}, + file = {/Users/loos/Zotero/storage/ZVKP6WKU/Heiss - 1971 - An effective single-particle potential.pdf}, + issn = {03759474}, + journal = {Nucl. Phys. A}, + month = jul, + number = {2}, + pages = {248-256}, + title = {An Effective Single-Particle Potential}, + volume = {169}, + year = {1971}, + bdsk-url-1 = {https://doi.org/10.1016/0375-9474(71)90882-7}} + +@article{Heiss_1990, + abstract = {The connection between level repulsions and the singularities associated with the analytically continued energy levels is investigated. We also conjecture that there are necessarily specific consequences for the state vectors when the statistical analysis of the energy spectrum indicates quantum chaos. A procedure which allows a qualitative assessment of the positions of the exceptional points is suggested. The importance of their distribution for quantum chaos is discussed within this context.}, + author = {Heiss, W D and Sannino, A L}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/0305-4470/23/7/022}, + file = {/Users/loos/Zotero/storage/6EJMT34Y/Heiss and Sannino - 1990 - Avoided level crossing and exceptional points.pdf}, + issn = {0305-4470, 1361-6447}, + journal = {J. Phys. Math. Gen.}, + month = apr, + number = {7}, + pages = {1167-1178}, + title = {Avoided Level Crossing and Exceptional Points}, + volume = {23}, + year = {1990}, + bdsk-url-1 = {https://doi.org/10.1088/0305-4470/23/7/022}} + +@article{Heiss_1991, + author = {Heiss, W. D. and Sannino, A. L.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.43.4159}, + file = {/Users/loos/Zotero/storage/69VRYNVI/Heiss and Sannino - 1991 - Transitional regions of finite Fermi systems and q.pdf}, + issn = {1050-2947, 1094-1622}, + journal = {Phys. Rev. A}, + month = apr, + number = {8}, + pages = {4159-4166}, + title = {Transitional Regions of Finite {{Fermi}} Systems and Quantum Chaos}, + volume = {43}, + year = {1991}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.43.4159}} + +@article{Heiss_1999, + author = {W. D. Heiss}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1007/s100530050339}, + journal = {Eur. Phys. J. D}, + pages = {1}, + title = {Phases of wave functions and level repulsion}, + volume = {7}, + year = {1999}, + bdsk-url-1 = {https://doi.org/10.1007/s100530050339}} + +@article{Heiss_2012, + abstract = {A short re\textasciiacute{}sume\textasciiacute{} is given about the nature of exceptional points (EPs) followed by discussions about their ubiquitous occurrence in a great variety of physical problems. EPs feature in classical as well as in quantum mechanical problems. They are associated with symmetry breaking for PT -symmetric Hamiltonians, where a great number of experiments has been performed, in particular in optics, and to an increasing extent in atomic and molecular physics. EPs are involved in quantum phase transition and quantum chaos; they produce dramatic effects in multichannel scattering, specific time dependence and more. In nuclear physics, they are associated with instabilities and continuum problems. Being spectral singularities they also affect approximation schemes.}, + author = {Heiss, W D}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/1751-8113/45/44/444016}, + file = {/Users/loos/Zotero/storage/IEXPZWNZ/Heiss - 2012 - The physics of exceptional points.pdf}, + issn = {1751-8113, 1751-8121}, + journal = {J. Phys. Math. Theor.}, + month = nov, + number = {44}, + pages = {444016}, + title = {The Physics of Exceptional Points}, + volume = {45}, + year = {2012}, + bdsk-url-1 = {https://doi.org/10.1088/1751-8113/45/44/444016}} + +@article{Heiss_2016, + author = {Heiss, Dieter}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1038/nphys3864}, + file = {/Users/loos/Zotero/storage/ZBT6XXR3/Heiss - Circling exceptional points.pdf}, + journal = {Nat. Phys.}, + pages = {823--824}, + title = {Circling Exceptional Points}, + volume = {12}, + year = {2016}, + bdsk-url-1 = {https://doi.org/10.1038/nphys3864}} + +@article{Helbig_2011, + author = {Helbig, N. and Fuks, J.I. and Tokatly, I.V. and Appel, H. and Gross, E.K.U. and Rubio, A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/j.chemphys.2011.06.010}, + issn = {03010104}, + journal = {Chem. Phys.}, + month = nov, + number = {1}, + pages = {1-10}, + shorttitle = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons}, + title = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons: {{Exact}} versus Adiabatic Approximations}, + volume = {391}, + year = {2011}, + bdsk-url-1 = {https://doi.org/10.1016/j.chemphys.2011.06.010}} + +@book{Helgakerbook, + author = {T. Helgaker and P. J{\o}rgensen and J. Olsen}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + owner = {joshua}, + publisher = {John Wiley \& Sons, Inc.}, + timestamp = {2014.11.24}, + title = {Molecular Electronic-Structure Theory}, + year = {2013}} + +@article{Henderson_2014b, + author = {Henderson, Thomas M. and Scuseria, Gustavo E. and Dukelsky, Jorge and Signoracci, Angelo and Duguet, Thomas}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-09 21:22:59 +0100}, + doi = {10.1103/PhysRevC.89.054305}, + file = {/home/antoinem/Zotero/storage/NBW3DPNI/Henderson et al. - 2014 - Quasiparticle coupled cluster theory for pairing i.pdf;/home/antoinem/Zotero/storage/URGVY3VT/PhysRevC.89.html}, + journal = {Phys. Rev. C}, + pages = {054305}, + publisher = {{American Physical Society}}, + title = {Quasiparticle Coupled Cluster Theory for Pairing Interactions}, + volume = {89}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevC.89.054305}} + +@article{Henderson_2014a, + author = {Henderson, Thomas M. and Bulik, Ireneusz W. and Stein, Tamar and Scuseria, Gustavo E.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4904384}, + file = {/home/antoinem/Zotero/storage/D9XMVKVQ/Henderson et al. - 2014 - Seniority-based coupled cluster theory.pdf}, + journal = {J. Chem. Phys.}, + pages = {244104}, + publisher = {{American Institute of Physics}}, + title = {Seniority-Based Coupled Cluster Theory}, + volume = {141}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1063/1.4904384}} + +@article{Henderson_2015, + author = {Henderson, Thomas M. and Bulik, Ireneusz W. and Scuseria, Gustavo E.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4921986}, + file = {/home/antoinem/Zotero/storage/YSB8DTFZ/Henderson et al. - 2015 - Pair extended coupled cluster doubles.pdf}, + journal = {J. Chem. Phys.}, + pages = {214116}, + publisher = {{American Institute of Physics}}, + title = {Pair Extended Coupled Cluster Doubles}, + volume = {142}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1063/1.4921986}} + +@article{Hernandez_2006, + author = {E Hern\'{a}ndez and A J\'{a}uregui and A Mondrag\'{a}n}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {J. Phys. A: Math. Theor.}, + pages = {10087}, + title = {{Non-Hermitian degeneracy of two unbound states}}, + volume = {39}, + year = {2006}} + +@article{Heully_1996, + author = {Heully, J. L. and Malrieu, J. P. and Zaitsevskii, A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.471982}, + file = {/Users/loos/Zotero/storage/D3SYMXH6/Heully et al. - 1996 - On the origin of size inconsistency of the second‐.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = oct, + number = {16}, + pages = {6887--6891}, + title = {On the Origin of Size Inconsistency of the Second-order State-specific Effective {{Hamiltonian}} Method}, + volume = {105}, + year = {1996}, + bdsk-url-1 = {https://doi.org/10.1063/1.471982}} + +@article{Hirao_1983, + author = {Hirao, K.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.445594}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = nov, + number = {10}, + pages = {5000-5010}, + title = {Direct Cluster Expansion Method. {{Application}} to Glyoxal}, + volume = {79}, + year = {1983}, + bdsk-url-1 = {https://doi.org/10.1063/1.445594}} + +@article{Hirata_2004, + author = {Hirata, S.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {J. Chem. Phys.}, + pages = {51--59}, + title = {Higher-Order Equation-of-Motion Coupled-Cluster Methods}, + volume = 121, + year = 2004} + +@article{Hirata_2015, + author = {Hirata, So and Hermes, Matthew R. and Simons, Jack and Ortiz, J. V.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.5b00005}, + file = {/Users/loos/Zotero/storage/FECAFSNP/Hirata_2015.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = apr, + number = {4}, + pages = {1595--1606}, + title = {General-{{Order Many}}-{{Body Green}}'s {{Function Method}}}, + volume = {11}, + year = {2015}, + bdsk-url-1 = {https://dx.doi.org/10.1021/acs.jctc.5b00005}} + +@article{Hirose_2015, + author = {Hirose, Daichi and Noguchi, Yoshifumi and Sugino, Osamu}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + 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{Hiscock_2014, + abstract = {We investigate the Hartree-Fock solutions to H2 in a minimal basis. We note the properties of the solutions and their disappearance with geometry and propose a new method, called Holomorphic Hartree-Fock theory, where we modify the self-consistent field (SCF) equations to avoid disappearance of the solutions. We use these solutions as a basis for a nonorthogonal configuration interaction to produce a smooth binding curve over a complete range of geometries.}, + author = {Hiscock, Hamish G. and Thom, Alex J. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct5007696}, + file = {/Users/loos/Zotero/storage/ZDU946HN/Hiscock and Thom - 2014 - Holomorphic Hartree--Fock Theory and Configuration .pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = nov, + number = {11}, + pages = {4795-4800}, + title = {Holomorphic {{Hartree}}\textendash{{Fock Theory}} and {{Configuration Interaction}}}, + volume = {10}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1021/ct5007696}} + +@article{Hohenberg_1964, + annote = {Hohenberg-Kohn theorem}, + author = {P. Hohenberg and W. Kohn}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRev.136.B864}, + journal = {Phys. 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Theory Comput.}, + number = {11}, + pages = {5340-5359}, + 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}, + volume = {11}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.5b00619}} + +@article{Jacquemin_2017a, + author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jpclett.7b00381}, + journal = {J. Phys. Chem. Lett.}, + number = {7}, + pages = {1524-1529}, + title = {Is the Bethe--Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD}, + volume = {8}, + year = {2017}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.7b00381}} + +@article{Jacquemin_2017b, + author = {Jacquemin, Denis and Duchemin, Ivan and Blondel, Aymeric and Blase, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.6b01169}, + journal = {J. Chem. Theory Comput.}, + number = {2}, + pages = {767-783}, + title = {Benchmark of Bethe-Salpeter for Triplet Excited-States}, + volume = {13}, + year = {2017}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.6b01169}} + +@article{Janesko_2009, + author = {B. G. Janesko and T. M. Henderson and G. E. Scuseria}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {J. Chem. 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Size consistency is often violated by Hartree\`AFock when symmetries of the exact wave function are imposed on the Hartree\`AFock determinant. Relaxing the requirement that the Hartree\`AFock wave function be a spin eigenfunction leads to unrestricted Hartree\`AFock, which is often (but not always) sizeconsistent. In this Perspective, we discuss the usually forgotten fact that imposing none of the exact symmetries in what is known as generalized Hartree\`AFock allows Hartree\`AFock to always be size-consistent and allows size extensive correlated methods such as coupled cluster theory to also be size-consistent. Furthermore, with all symmetries broken, dissociation curves connect the molecule to the fragments better than with symmetries imposed, although the curves are not smooth and show derivative discontinuities akin to unphysical phase transitions. In many cases, correlated dissociation curves based on this generalized Hartree\`AFock reference are discontinuous.}, + author = {{Jim\'enez-Hoyos}, Carlos A. and Henderson, Thomas M. and Scuseria, Gustavo E.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct200345a}, + file = {/Users/loos/Zotero/storage/6X8X4P2P/Jim{\'e}nez-Hoyos et al. - 2011 - Generalized Hartree--Fock Description of Molecular .pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = sep, + number = {9}, + pages = {2667-2674}, + title = {Generalized {{Hartree}}\textendash{{Fock Description}} of {{Molecular Dissociation}}}, + volume = {7}, + year = {2011}, + bdsk-url-1 = {https://doi.org/10.1021/ct200345a}} + +@article{Jones_2005, + author = {H. F. Jones}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/0305-4470/38/8/010}, + journal = {J. Phys. A: Math. 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Phys.}, + month = may, + number = {18}, + pages = {18A540}, + shorttitle = {Fundamental Gaps with Approximate Density Functionals}, + title = {Fundamental Gaps with Approximate Density Functionals: {{The}} Derivative Discontinuity Revealed from Ensemble Considerations}, + volume = {140}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1063/1.4871462}} + +@article{Krause_2017, + abstract = {A software update solving the Bethe−Salpeter equation ...}, + author = {Krause, Katharina and Klopper, Wim}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/jcc.24688}, + journal = {J. Comput. Chem.}, + number = {6}, + pages = {383-388}, + title = {Implementation of the Bethe-Salpeter equation in the TURBOMOLE program}, + volume = {38}, + year = {2017}, + bdsk-url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24688}, + bdsk-url-2 = {https://doi.org/10.1002/jcc.24688}} + +@article{Krogel_2016, + author = {Krogel, Jaron T. and Santana, Juan A. and Reboredo, Fernando A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevB.93.075143}, + issue = {7}, + journal = {Phys. Rev. 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David and Head-Gordon,Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1311292}, + eprint = {https://doi.org/10.1063/1.1311292}, + journal = {The Journal of Chemical Physics}, + number = {16}, + pages = {6509-6527}, + title = {Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models}, + url = {https://doi.org/10.1063/1.1311292}, + volume = {113}, + year = {2000}, + bdsk-url-1 = {https://doi.org/10.1063/1.1311292}} + +@article{Krylov_2001, + author = {Krylov, Anna I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/S0009-2614(01)01316-1}, + issn = {00092614}, + journal = {Chem. Phys. Lett.}, + number = {5-6}, + pages = {522}, + shorttitle = {Spin-Flip Configuration Interaction}, + title = {Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent}, + volume = {350}, + year = {2001}, + bdsk-url-1 = {https://doi.org/10.1016/S0009-2614(01)01316-1}} + +@article{Krylov_2001a, + abstract = {A new approach to the bond-breaking problem is proposed. Both closed and open shell singlet states are described within a single reference formalism as spin-flipping, e.g., α→β, excitations from a triplet (Ms=1) reference state for which both dynamical and non-dynamical correlation effects are much smaller than for the corresponding singlet state. Formally, the new theory can be viewed as an equation-of-motion (EOM) model where excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of α and β electrons. The results for two simplest members of the proposed hierarchy of approximations are presented.}, + author = {Anna I. Krylov}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {https://doi.org/10.1016/S0009-2614(01)00287-1}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + number = {4}, + pages = {375 - 384}, + title = {Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model}, + url = {http://www.sciencedirect.com/science/article/pii/S0009261401002871}, + volume = {338}, + year = {2001}, + bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401002871}, + bdsk-url-2 = {https://doi.org/10.1016/S0009-2614(01)00287-1}} + +@article{Krylov_2001b, + abstract = {A new approach to the bond-breaking problem is proposed. Both closed and open shell singlet states are described within a single reference formalism as spin-flipping, e.g., α→β, excitations from a triplet (Ms=1) reference state for which both dynamical and non-dynamical correlation effects are much smaller than for the corresponding singlet state. Formally, the new theory can be viewed as an equation-of-motion (EOM) model where excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of α and β electrons. The results for two simplest members of the proposed hierarchy of approximations are presented.}, + author = {Anna I. Krylov}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {https://doi.org/10.1016/S0009-2614(01)00287-1}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + number = {4}, + pages = {375 - 384}, + title = {Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model}, + url = {http://www.sciencedirect.com/science/article/pii/S0009261401002871}, + volume = {338}, + year = {2001}, + bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401002871}, + bdsk-url-2 = {https://doi.org/10.1016/S0009-2614(01)00287-1}} + +@article{Krylov_2001c, + author = {Krylov, Anna I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/S0009-2614(01)01316-1}, + issn = {00092614}, + journal = {Chem. Phys. Lett.}, + month = dec, + number = {5-6}, + pages = {522-530}, + shorttitle = {Spin-Flip Configuration Interaction}, + title = {Spin-Flip Configuration Interaction: An Electronic Structure Model That Is Both Variational and Size-Consistent}, + volume = {350}, + year = {2001}, + bdsk-url-1 = {https://doi.org/10.1016/S0009-2614(01)01316-1}} + +@article{Krylov_2002, + author = {Krylov,Anna I. and Sherrill,C. David}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1445116}, + journal = {J. Chem. Phys.}, + number = {8}, + pages = {3194-3203}, + title = {Perturbative corrections to the equation-of-motion spin--flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals}, + volume = {116}, + year = {2002}, + bdsk-url-1 = {https://doi.org/10.1063/1.1445116}} + +@article{Krylov_2005, + author = {Krylov, Anna I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/jp0528212}, + journal = {J. Phys. Chem. A}, + number = {47}, + pages = {10638-10645}, + title = {Triradicals}, + volume = {109}, + year = {2005}, + bdsk-url-1 = {https://doi.org/10.1021/jp0528212}} + +@article{Krylov_2006, + author = {Krylov, Anna I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ar0402006}, + journal = {Acc. Chem. Res.}, + pages = {83-91}, + title = {Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals}, + volume = {39}, + year = {2006}, + bdsk-url-1 = {https://doi.org/10.1021/ar0402006}} + +@article{Krylov_2008, + abstract = { The equation-of-motion coupled-cluster (EOM-CC) approach is a versatile electronic-structure tool that allows one to describe a variety of multiconfigurational wave functions within single-reference formalism. This review provides a guide to established EOM methods illustrated by examples that demonstrate the types of target states currently accessible by EOM. It focuses on applications of EOM-CC to electronically excited and open-shell species. The examples emphasize EOM's advantages for selected situations often perceived as multireference cases [e.g., interacting states of different nature, Jahn-Teller (JT) and pseudo-JT states, dense manifolds of ionized states, diradicals, and triradicals]. I also discuss limitations and caveats and offer practical solutions to some problematic situations. The review also touches on some formal aspects of the theory and important current developments. }, + author = {Krylov, Anna I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1146/annurev.physchem.59.032607.093602}, + journal = {Annu. Rev. Phys. Chem.}, + number = {1}, + pages = {433-462}, + title = {Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space}, + volume = {59}, + year = {2008}, + bdsk-url-1 = {https://doi.org/10.1146/annurev.physchem.59.032607.093602}} + +@article{Kulahlioglu_2014, + author = {Kulahlioglu, Adem H. and Rasch, Kevin and Hu, Shuming and Mitas, Lubos}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/j.cplett.2013.11.033}, + file = {/Users/loos/Zotero/storage/ZEQVYDYX/Kulahlioglu et al. - 2014 - Density dependence of fixed-node errors in diffusi.pdf}, + issn = {00092614}, + journal = {Chem. Phys. 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Phys.}, + number = {1}, + pages = {1--12}, + title = {Calculation of the Electronic and Photoelectronic Spectra of Nitroso Compounds: A Reinvestigation by Use of Configuration Interaction Methods}, + url = {http://www.sciencedirect.com/science/article/pii/S0301010400001774}, + volume = {258}, + year = {2000}, + bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010400001774}, + bdsk-url-2 = {https://doi.org/10.1016/S0301-0104(00)00177-4}} + +@article{Lange_2018, + author = {Lange, Malte F. and Berkelbach, Timothy C.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.8b00455}, + file = {/Users/loos/Zotero/storage/AKMRCRNU/Lange and Berkelbach - 2018 - On the Relation between Equation-of-Motion Coupled.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = aug, + number = {8}, + pages = {4224-4236}, + title = {On the {{Relation}} between {{Equation}}-of-{{Motion Coupled}}-{{Cluster Theory}} and the {{{\emph{GW}}}} {{Approximation}}}, + volume = {14}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b00455}} + +@article{Langreth_1975, + author = {D. C. Langreth and J. P. Perdew}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/0038-1098(75)90618-3}, + journal = {Solid. State Commun.}, + pages = {1425}, + title = {The exchange-correlation energy of a metallic surface}, + volume = {17}, + year = {1975}, + bdsk-url-1 = {https://doi.org/10.1016/0038-1098(75)90618-3}} + +@article{Lappe_2000, + author = {Lappe, Jason and Cave, Robert J.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/jp992518z}, + issn = {1089-5639, 1520-5215}, + journal = {J. Phys. Chem. A}, + month = mar, + number = {11}, + pages = {2294-2300}, + title = {On the {{Vertical}} and {{Adiabatic Excitation Energies}} of the 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -1,3-{{Butadiene}}}, + volume = {104}, + year = {2000}, + bdsk-url-1 = {https://doi.org/10.1021/jp992518z}} + +@article{Laurent_2013, + author = {Laurent, Ad{\`e}le D. and Jacquemin, Denis}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/qua.24438}, + journal = {Int. J. Quantum Chem.}, + pages = {2019--2039}, + title = {TD-DFT Benchmarks: A Review}, + volume = {113}, + year = {2013}, + bdsk-url-1 = {https://doi.org/10.1002/qua.24438}} + +@article{Leang_2012, + author = {Leang, Sarom S. and Zahariev, Federico and Gordon, Mark S.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {J. Chem. Phys.}, + pages = {104101}, + title = {Benchmarking the Performance of Time-Dependent Density Functional Methods}, + volume = {136}, + year = {2012}} + +@article{Lee_2011, + author = {Lee, R. M. and Conduit, G. J. and Nemec, N. and L{\'o}pez R{\'\i}os, P. and Drummond, N. D.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/physreve.83.066706}, + issn = {1550-2376}, + journal = {Phys. Rev. E}, + month = {Jun}, + number = {6}, + pages = {066706}, + publisher = {American Physical Society (APS)}, + title = {Strategies for improving the efficiency of quantum Monte Carlo calculations}, + url = {http://dx.doi.org/10.1103/PhysRevE.83.066706}, + volume = {83}, + year = {2011}, + bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevE.83.066706}, + bdsk-url-2 = {http://dx.doi.org/10.1103/physreve.83.066706}} + +@misc{Lee_2018, + author = {J. Lee and M. {Head-Gordon}}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + eprint = {arXiv:1812.05266}, + title = {Distinguishing Artificial and Essential Symmetry Breaking in a Single Determinant: Approach and Application to the \ce{C60}, \ce{C36}, and \ce{C20} Fullerenes}, + year = {2018}} + +@article{Lee_2019, + author = {Lee, Joonho and Small, David W. and {Head-Gordon}, Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.5128795}, + file = {/home/antoinem/Zotero/storage/2F6799N9/Lee et al. - 2019 - Excited states via coupled cluster theory without .pdf}, + journal = {J. Chem. Phys.}, + pages = {214103}, + publisher = {{American Institute of Physics}}, + title = {Excited States via Coupled Cluster Theory without Equation-of-Motion Methods: {{Seeking}} Higher Roots with Application to Doubly Excited States and Double Core Hole States}, + volume = {151}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1063/1.5128795}} + +@article{Lefebvre_2009, + author = {Lefebvre, R. and Atabek, O. and {\v S}indelka, M. and Moiseyev, N.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.103.123003}, + file = {/Users/loos/Zotero/storage/95HC7RY3/Lefebvre et al. - 2009 - Resonance Coalescence in Molecular Photodissociati.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + month = sep, + number = {12}, + title = {Resonance {{Coalescence}} in {{Molecular Photodissociation}}}, + volume = {103}, + year = {2009}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.103.123003}} + +@article{Lefebvre_2010, + abstract = {The strict coalescence of two resonance states may never occur (due to the sensitivity to small external perturbations). However, its existence can have noticeable effects on measurable quantities. The coalescence of resonances is associated with exceptional points (EPs) in the spectrum of the system under study. The determination of exceptional points is often a hard numerical task, due to the need to calculate many eigenvalues of a non-Hermitian Hamiltonian as a function of the potential's parameters which are to be varied adiabatically. The method presented here is based on the Pade\textasciiacute{} algorithm. This enables one to calculate the EPs with a small number of solutions. As an illustrative numerical example an EP of H+2 in strong laser fields is calculated.}, + author = {Lefebvre, R and Moiseyev, N}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/0953-4075/43/9/095401}, + file = {/Users/loos/Zotero/storage/A4CI7CZL/Lefebvre and Moiseyev - 2010 - Localization of exceptional points with Pad{\'e} appro.pdf}, + issn = {0953-4075, 1361-6455}, + journal = {J. Phys. B At. Mol. Opt. Phys.}, + month = may, + number = {9}, + pages = {095401}, + title = {Localization of Exceptional Points with {{Pad\'e}} Approximants}, + volume = {43}, + year = {2010}, + bdsk-url-1 = {https://doi.org/10.1088/0953-4075/43/9/095401}} + +@article{Lefrancois_2015, + author = {Lefrancois,Daniel and Wormit,Michael and Dreuw,Andreas}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4931653}, + journal = {J. Chem. Phys.}, + number = {12}, + pages = {124107}, + title = {Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz}, + volume = {143}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1063/1.4931653}} + +@article{Lefrancois_2016, + author = {Lefrancois,Daniel and Rehn,Dirk R. and Dreuw,Andreas}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4961298}, + journal = {J. Chem. Phys.}, + number = {8}, + pages = {084102}, + title = {Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator}, + volume = {145}, + year = {2016}, + bdsk-url-1 = {https://doi.org/10.1063/1.4961298}} + +@article{LeGuennic_2015, + author = {Le Guennic, Boris and Jacquemin, Denis}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ar500447q}, + journal = {Acc. Chem. Res.}, + pages = {530--537}, + title = {Taking Up the Cyanine Challenge with Quantum Tools}, + url = {http://dx.doi.org/10.1021/ar500447q}, + volume = {48}, + year = {2015}, + bdsk-url-1 = {http://dx.doi.org/10.1021/ar500447q}} + +@article{Leininger_1997, + author = {T. Leininger and H. Stoll and H.-J. Werner and A. Savin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {Chem. Phys. 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Theory Comput.}, + pages = {4547--4554}, + title = {Electronic Excitations of Polythiophene within Many-Body Perturbation Theory with and without the Tamm-Dancoff Approximation}, + volume = {15}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.9b00223}} + +@article{Levchenko_2004, + author = {Levchenko,Sergey V. and Krylov,Anna I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1630018}, + journal = {J. Chem. Phys.}, + number = {1}, + pages = {175-185}, + title = {Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene}, + volume = {120}, + year = {2004}, + bdsk-url-1 = {https://doi.org/10.1063/1.1630018}} + +@article{Levine_2006a, + author = {Levine, Benjamin G. and Ko, Chaehyuk and Quenneville, Jason and Mart\'Inez, Todd J.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1080/00268970500417762}, + journal = {Mol. 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Phys.}, + number = {6}, + pages = {064106}, + title = {Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory}, + volume = {133}, + year = {2010}, + bdsk-url-1 = {https://doi.org/10.1063/1.3463799}} + +@article{Li_2011, + author = {Xiangzhu Li and Josef Paldus}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3595513}, + journal = {J. Chem. Phys.}, + number = {21}, + pages = {214118}, + title = {Multi-Reference State-Universal Coupled-Cluster Approaches to Electronically Excited States}, + url = {https://doi.org/10.1063/1.3595513}, + volume = {134}, + year = {2011}, + bdsk-url-1 = {https://doi.org/10.1063/1.3595513}} + +@article{Li_2011a, + author = {Li,Zhendong and Liu,Wenjian and Zhang,Yong and Suo,Bingbing}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3573374}, + journal = {J. Chem. Phys.}, + number = {13}, + pages = {134101}, + title = {Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application}, + volume = {134}, + year = {2011}, + bdsk-url-1 = {https://doi.org/10.1063/1.3573374}} + +@article{Li_2011b, + author = {Li,Zhendong and Liu,Wenjian}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3660688}, + journal = {J. Chem. Phys.}, + number = {19}, + pages = {194106}, + title = {Spin-adapted open-shell time-dependent density functional theory. III. 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Phys.}, + pages = {044105}, + title = {All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals}, + volume = {152}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1063/1.5123290}} + +@article{Livak_1971, + author = {Livak, D.T. and Innes, K.K.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/0022-2852(71)90282-7}, + issn = {00222852}, + journal = {J. Mol. Spectrosc.}, + month = jul, + number = {1}, + pages = {115-122}, + title = {A Triplet-Singlet Transition of s-Tetrazine}, + volume = {39}, + year = {1971}, + bdsk-url-1 = {https://doi.org/10.1016/0022-2852(71)90282-7}} + +@article{Loh_1990, + author = {E. Y. Loh and J. E. Gubernatis and R. T. Scalettar and S. R. White and D. J. Scalapino and R. L. Sugar}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {Phys. Rev. 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Quantum Chem.}, + number = {12}, + pages = {2243--2252}, + title = {Core-Ionized and Core-Excited States of Macromolecules}, + volume = {107}, + year = {2007}, + bdsk-url-1 = {https://dx.doi.org/10.1002/qua.21410}} + +@article{Loos_2007a, + author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Rivail, Jean-Louis}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1007/s00214-007-0258-x}, + file = {/Users/loos/Zotero/storage/S6FBKP2M/5.pdf}, + issn = {1432-881X, 1432-2234}, + journal = {Theor. Chem. Acc.}, + month = jun, + number = {1}, + pages = {165--171}, + title = {Intramolecular Interactions and Cis Peptidic Bonds}, + volume = {118}, + year = {2007}, + bdsk-url-1 = {https://dx.doi.org/10.1007/s00214-007-0258-x}} + +@inproceedings{Loos_2007b, + author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier}, + booktitle = {{{AIP Conference Proceedings}}}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + file = {/Users/loos/Zotero/storage/HGKGXAMT/10.pdf}, + pages = {308--315}, + publisher = {{AIP}}, + title = {On {{The Frontier Bond Location In The QM}}/{{MM Description Of Peptides And Proteins}}.}, + volume = {963}, + year = {2007}} + +@article{Loos_2007c, + author = {Loos, P. F. and Fornili, A. and Sironi, M. and Assfeld, X.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + file = {/Users/loos/Zotero/storage/CAHLR8H8/9.pdf}, + journal = {Computing Letters}, + number = {2-4}, + pages = {2--4}, + shorttitle = {Removing Extra Frontier Parameters in {{QM}}/{{MM}} Methods}, + title = {Removing Extra Frontier Parameters in {{QM}}/{{MM}} Methods: A Tentative with the {{Local Self}}-{{Consistent Field}} Approach}, + volume = {3}, + year = {2007}} + +@article{Loos_2007d, + author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct6003214}, + file = {/Users/loos/Zotero/storage/A9TSDVGQ/6.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = may, + number = {3}, + pages = {1047--1053}, + title = {Self-{{Consistent Strictly Localized Orbitals}}}, + volume = {3}, + year = {2007}, + bdsk-url-1 = {https://dx.doi.org/10.1021/ct6003214}} + +@article{Loos_2008, + author = {Loos, Pierre-Fran{\c c}ois and Preat, Julien and Laurent, Ad{\`e}le D. and Michaux, Catherine and Jacquemin, Denis and Perp{\`e}te, Eric A. and Assfeld, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct700188w}, + file = {/Users/loos/Zotero/storage/LSU72HGK/11.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = apr, + number = {4}, + pages = {637--645}, + shorttitle = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( $<$span Style="font-Variant}, + title = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( {\textsc{l}} -Glutamic Acid) {{Featuring}} a {{Photochromic Azobenzene Side Chain}}}, + volume = {4}, + year = {2008}, + bdsk-url-1 = {https://dx.doi.org/10.1021/ct700188w}} + +@article{Loos_2009, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3275519}, + file = {/Users/loos/Zotero/storage/E9MV4JCJ/19.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = dec, + number = {24}, + pages = {241101}, + title = {Correlation Energy of Two Electrons in the High-Density Limit}, + volume = {131}, + year = {2009}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.3275519}} + +@article{Loos_2009a, + author = {Loos, P. F. and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.79.062517}, + file = {/Users/loos/Zotero/storage/R9N5FN2F/17.pdf}, + issn = {1050-2947, 1094-1622}, + journal = {Phys. Rev. A}, + number = {6}, + pages = {062517}, + title = {Ground state of two electrons on a sphere}, + volume = {79}, + year = {2009}, + bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevA.79.062517}} + +@article{Loos_2009b, + author = {Loos, Pierre-Francois and Dumont, Elise and Laurent, Adele D. and Assfeld, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/j.cplett.2009.05.041}, + file = {/Users/loos/Zotero/storage/QDEXZPUE/16.pdf}, + issn = {00092614}, + journal = {Chem. Phys. Lett.}, + month = jun, + number = {1-3}, + pages = {120--123}, + title = {Important Effects of Neighbouring Nucleotides on Electron Induced {{DNA}} Single-Strand Breaks}, + volume = {475}, + year = {2009}, + bdsk-url-1 = {https://dx.doi.org/10.1016/j.cplett.2009.05.041}} + +@article{Loos_2009c, + author = {Loos, P. F. and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.103.123008}, + file = {/Users/loos/Zotero/storage/GRFHDW5F/18.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + number = {12}, + pages = {123008}, + shorttitle = {Two {{Electrons}} on a {{Hypersphere}}}, + title = {Two Electrons on a Hypersphere: A Quasiexactly Solvable Model}, + volume = {103}, + year = {2009}, + bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevLett.103.123008}} + +@article{Loos_2010, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/j.cplett.2010.09.019}, + file = {/Users/loos/Zotero/storage/DJKJNV2H/27.pdf}, + issn = {00092614}, + journal = {Chem. Phys. Lett.}, + month = nov, + number = {1-3}, + pages = {1--8}, + shorttitle = {A Tale of Two Electrons}, + title = {A Tale of Two Electrons: {{Correlation}} at High Density}, + volume = {500}, + year = {2010}, + bdsk-url-1 = {https://dx.doi.org/10.1016/j.cplett.2010.09.019}} + +@article{Loos_2010a, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3455706}, + file = {/Users/loos/Zotero/storage/QWSE9HHH/24.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = jun, + number = {23}, + pages = {234111}, + title = {Correlation Energy of Two Electrons in a Ball}, + volume = {132}, + year = {2010}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.3455706}} + +@article{Loos_2010b, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.81.052510}, + file = {/Users/loos/Zotero/storage/3MZKVWT9/23.pdf}, + issn = {1050-2947, 1094-1622}, + journal = {Phys. Rev. A}, + month = may, + number = {5}, + pages = {052510}, + title = {Ground State of Two Electrons on Concentric Spheres}, + volume = {81}, + year = {2010}, + bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevA.81.052510}} + +@article{Loos_2010c, + author = {Loos, Pierre-Fran{\c c}ois}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.81.032510}, + file = {/Users/loos/Zotero/storage/KJEJ5D77/21.pdf}, + issn = {1050-2947, 1094-1622}, + journal = {Phys. Rev. A}, + month = mar, + number = {3}, + pages = {032510}, + title = {Hooke's Law Correlation in Two-Electron Systems}, + volume = {81}, + year = {2010}, + bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevA.81.032510}} + +@article{Loos_2010d, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.105.113001}, + file = {/Users/loos/Zotero/storage/I2UH4CU5/26.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + month = sep, + number = {11}, + pages = {113001}, + title = {Invariance of the {{Correlation Energy}} at {{High Density}} and {{Large Dimension}} in {{Two}}-{{Electron Systems}}}, + volume = {105}, + year = {2010}, + bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevLett.105.113001}} + +@article{Loos_2010e, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1080/00268976.2010.508472}, + file = {/Users/loos/Zotero/storage/TLWJZ3HQ/25.pdf}, + issn = {0026-8976, 1362-3028}, + journal = {Mol. Phys.}, + month = oct, + number = {19-20}, + pages = {2527--2532}, + title = {Excited States of Spherium}, + volume = {108}, + year = {2010}, + bdsk-url-1 = {https://dx.doi.org/10.1080/00268976.2010.508472}} + +@article{Loos_2011, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevB.84.033103}, + file = {/Users/loos/Zotero/storage/NK4SJ24B/29.pdf}, + issn = {1098-0121, 1550-235X}, + journal = {Phys. Rev. B}, + month = jul, + number = {3}, + pages = {033103}, + title = {Correlation Energy of the Spin-Polarized Uniform Electron Gas at High Density}, + volume = {84}, + year = {2011}, + bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevB.84.033103}} + +@article{Loos_2011a, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevB.83.233102}, + file = {/Users/loos/Zotero/storage/2QNIQXM5/28.pdf}, + issn = {1098-0121, 1550-235X}, + journal = {Phys. Rev. B}, + month = jun, + number = {23}, + pages = {233102}, + title = {Exact Energy of the Spin-Polarized Two-Dimensional Electron Gas at High Density}, + volume = {83}, + year = {2011}, + bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevB.83.233102}} + +@article{Loos_2011b, + author = {Loos, P. F. and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3665393}, + file = {/Users/loos/Zotero/storage/R8SHV7JI/31.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + number = {21}, + pages = {214111}, + shorttitle = {Thinking Outside the Box}, + title = {Thinking outside the box: The uniform electron gas on a hypersphere}, + volume = {135}, + year = {2011}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.3665393}} + +@article{Loos_2012, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.108.083002}, + file = {/Users/loos/Zotero/storage/D5YVLEB5/34.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + month = feb, + number = {8}, + pages = {083002}, + title = {Exact {{Wave Functions}} of {{Two}}-{{Electron Quantum Rings}}}, + volume = {108}, + year = {2012}, + bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevLett.108.083002}} + +@article{Loos_2012a, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1080/00268976.2012.679634}, + file = {/Users/loos/Zotero/storage/H82N8B89/35.pdf}, + issn = {0026-8976, 1362-3028}, + journal = {Mol. Phys.}, + month = oct, + number = {19-20}, + pages = {2337--2342}, + title = {Harmonically Trapped Jellium}, + volume = {110}, + year = {2012}, + bdsk-url-1 = {https://dx.doi.org/10.1080/00268976.2012.679634}} + +@article{Loos_2012b, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/qua.23155}, + file = {/Users/loos/Zotero/storage/PMVR53GF/33.pdf}, + issn = {00207608}, + journal = {Int. J. Quantum Chem.}, + month = mar, + number = {6}, + pages = {1712--1716}, + title = {Leading-Order Behavior of the Correlation Energy in the Uniform Electron Gas}, + volume = {112}, + year = {2012}, + bdsk-url-1 = {https://dx.doi.org/10.1002/qua.23155}} + +@article{Loos_2012c, + author = {Loos, Pierre-Fran{\c c}ois}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/j.physleta.2012.05.010}, + file = {/Users/loos/Zotero/storage/JUPS4RAD/36.pdf}, + issn = {03759601}, + journal = {Phys. Lett. A}, + month = may, + number = {26-27}, + pages = {1997--2000}, + title = {Understanding Excitons Using Spherical Geometry}, + volume = {376}, + year = {2012}, + bdsk-url-1 = {https://dx.doi.org/10.1016/j.physleta.2012.05.010}} + +@article{Loos_2013, + author = {Loos, Pierre-Fran{\c c}ois}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4790613}, + file = {/Users/loos/Zotero/storage/47LGX76U/37.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = feb, + number = {6}, + pages = {064108}, + title = {High-Density Correlation Energy Expansion of the One-Dimensional Uniform Electron Gas}, + volume = {138}, + year = {2013}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.4790613}} + +@article{Loos_2013a, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4802589}, + file = {/Users/loos/Zotero/storage/5Q2YJGTX/38.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = apr, + number = {16}, + pages = {164124}, + title = {Uniform Electron Gases. {{I}}. {{Electrons}} on a Ring}, + volume = {138}, + year = {2013}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.4802589}} + +@article{Loos_2014, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/j.physleta.2013.11.045}, + file = {/Users/loos/Zotero/storage/BRNDKC4F/40.pdf}, + issn = {03759601}, + journal = {Phys. Lett. A}, + month = jan, + number = {4}, + pages = {329--333}, + title = {Exact Wave Functions for Concentric Two-Electron Systems}, + volume = {378}, + year = {2014}, + bdsk-url-1 = {https://dx.doi.org/10.1016/j.physleta.2013.11.045}} + +@article{Loos_2014a, + author = {Loos, Pierre-Fran{\c c}ois}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.89.052523}, + file = {/Users/loos/Zotero/storage/E8XZBSLG/42.pdf}, + issn = {1050-2947, 1094-1622}, + journal = {Phys. Rev. A}, + month = may, + number = {5}, + pages = {052523}, + title = {Generalized Local-Density Approximation and One-Dimensional Finite Uniform Electron Gases}, + volume = {89}, + year = {2014}, + bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevA.89.052523}} + +@article{Loos_2014b, + author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4867910}, + file = {/Users/loos/Zotero/storage/QD667QG2/41.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = may, + number = {18}, + pages = {18A524}, + title = {Uniform Electron Gases. {{II}}. {{The}} Generalized Local Density Approximation in One Dimension}, + volume = {140}, + year = {2014}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.4867910}} + +@article{Loos_2015a, + author = {Loos, Pierre-Fran{\c c}ois and Bloomfield, Nathaniel J. and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4935374}, + file = {/Users/loos/Zotero/storage/HEH82IUH/47.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = nov, + number = {18}, + pages = {181101}, + shorttitle = {Communication}, + title = {Communication: {{Three}}-Electron Coalescence Points in Two and Three Dimensions}, + volume = {143}, + year = {2015}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.4935374}} + +@article{Loos_2015b, + author = {Loos, Pierre-Fran{\c c}ois and Bressanini, Dario}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4922159}, + file = {/Users/loos/Zotero/storage/UBTEMR7G/45.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = jun, + number = {21}, + pages = {214112}, + title = {Nodal Surfaces and Interdimensional Degeneracies}, + volume = {142}, + year = {2015}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.4922159}} + +@article{Loos_2015c, + author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1039/C4CP03571B}, + file = {/Users/loos/Zotero/storage/4JXMCN8L/44.pdf}, + issn = {1463-9076, 1463-9084}, + journal = {Phys. Chem. Chem. Phys.}, + number = {5}, + pages = {3196--3206}, + title = {Chemistry in One Dimension}, + volume = {17}, + year = {2015}, + bdsk-url-1 = {https://dx.doi.org/10.1039/C4CP03571B}} + +@article{Loos_2016, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/wcms.1257}, + file = {/Users/loos/Zotero/storage/HEXYAMEN/50.pdf}, + issn = {17590876}, + journal = {WIREs Comput. Mol. Sci.}, + month = jul, + number = {4}, + pages = {410--429}, + shorttitle = {The Uniform Electron Gas}, + title = {{{The}} Uniform Electron Gas}, + volume = {6}, + year = {2016}, + bdsk-url-1 = {https://dx.doi.org/10.1002/wcms.1257}} + +@article{Loos_2017, + author = {Loos, Pierre-Fran{\c c}ois and Rivail, Jean-Louis and Assfeld, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1007/s00894-017-3347-3}, + file = {/Users/loos/Zotero/storage/BFLICA2H/55.pdf}, + issn = {1610-2940, 0948-5023}, + journal = {Journal of Molecular Modeling}, + month = jun, + number = {6}, + title = {Iterative Stochastic Subspace Self-Consistent Field Method}, + volume = {23}, + year = {2017}, + bdsk-url-1 = {https://dx.doi.org/10.1007/s00894-017-3347-3}} + +@article{Loos_2017a, + author = {Loos, Pierre-Fran{\c c}ois}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4978409}, + file = {/Users/loos/Zotero/storage/NJ3WTVZZ/54.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = mar, + number = {11}, + pages = {114108}, + title = {Exchange Functionals Based on Finite Uniform Electron Gases}, + volume = {146}, + year = {2017}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.4978409}} + +@article{Loos_2018, + author = {Loos, Pierre-Fran{\c c}ois and Galland, Nicolas and Jacquemin, Denis}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jpclett.8b02058}, + journal = {J. Phys. Chem. Lett.}, + pages = {4646--4651}, + title = {Theoretical 0--0 Energies with Chemical Accuracy}, + volume = {9}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.8b02058}} + +@article{Loos_2018a, + author = {P. F. Loos and P. Romaniello and J. A. Berger}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.8b00260}, + journal = {J. Chem. Theory Comput.}, + pages = {3071}, + title = {Green Functions and Self-Consistency: Insights From the Spherium Model}, + volume = {14}, + year = {2018}, + bdsk-url-1 = {https://dx.doi.org/10.1021/acs.jctc.8b00260}} + +@article{Loos_2018b, + author = {P. F. Loos and A. Scemama and A. Blondel and Y. Garniron and M. Caffarel and D. Jacquemin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.8b00406}, + journal = {J. Chem. Theory Comput.}, + pages = {4360}, + title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks}, + volume = {14}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b00406}} + +@article{Loos_2019a, + author = {Loos, Pierre-Francois and Jacquemin, Denis}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.8b01103}, + journal = {J. Chem. Theory Comput.}, + pages = {2481--2491}, + title = {Chemically Accurate 0-0 Energies with not-so-Accurate Excited State Geometries}, + volume = {15}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}} + +@article{Loos_2019b, + author = {Loos, Pierre-Francois and Jacquemin, Denis}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/cptc.201900070}, + journal = {ChemPhotoChem}, + pages = {684--696}, + title = {Evaluating 0-0 Energies with Theoretical Tools: a Short Review}, + volume = {3}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1002/cptc.201900070}} + +@article{Loos_2019c, + author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-09 22:09:17 +0100}, + doi = {10.1021/acs.jctc.8b01205}, + journal = {J. Chem. Theory Comput.}, + number = {3}, + pages = {1939--1956}, + title = {Reference Energies for Double Excitations}, + volume = {15}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}} + +@article{Loos_2019d, + author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jpclett.9b01176}, + journal = {J. Phys. Chem. Lett.}, + pages = {2931--2937}, + title = {A Density-Based Basis-Set Correction for Wave Function Theory}, + volume = {10}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}} + +@article{Loos_2020a, + author = {P. F. Loos and B. Pradines and A. Scemama and E. Giner and J. Toulouse}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.9b01067}, + journal = {J. Chem. Theory Comput.}, + pages = {1018--1028}, + title = {A Density-Based Basis-Set Incompleteness Correction for {{$GW$}} Methods}, + volume = {16}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}} + +@article{Loos_2020b, + author = {Loos, Pierre-Fran{\c c}ois and Jacquemin, Denis}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jpclett.9b03652}, + journal = {J. Phys. Chem. Lett.}, + number = {3}, + pages = {974-980}, + title = {Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?}, + volume = {11}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.9b03652}} + +@article{Loos_2020c, + author = {P. F. Loos and F. Lipparini and M. Boggio-Pasqua and A. Scemama and D. Jacquemin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.9b01216}, + journal = {J. Chem. Theory Comput.}, + pages = {1711--1741}, + title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Sized Molecules}, + volume = {16}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.9b01216}} + +@article{Loos_2020d, + author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Jacquemin, Denis}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jpclett.0c00014}, + journal = {J. Phys. Chem. Lett.}, + number = {6}, + pages = {2374-2383}, + title = {The Quest for Highly Accurate Excitation Energies: A Computational Perspective}, + volume = {11}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.0c00014}} + +@article{Loos_2020e, + author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Duchemin, Ivan and Jacquemin, Denis and Blase, Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jpclett.0c00460}, + journal = {J. Phys. Chem. Lett.}, + number = {9}, + pages = {3536-3545}, + title = {Pros and Cons of the Bethe--Salpeter Formalism for Ground-State Energies}, + volume = {11}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.0c00460}} + +@article{Loos_2020f, + author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Boggio-Pasqua, Martial and Jacquemin, Denis}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.0c00227}, + journal = {J. Chem. Theory Comput.}, + number = {6}, + pages = {3720-3736}, + title = {Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals}, + volume = {16}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c00227}} + +@article{Loos_2020g, + author = {Loos,Pierre-Fran{\c c}ois and Fromager,Emmanuel}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/5.0007388}, + journal = {J. Chem. Phys.}, + number = {21}, + pages = {214101}, + title = {A weight-dependent local correlation density-functional approximation for ensembles}, + volume = {152}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1063/5.0007388}} + +@article{Loos_2020h, + author = {Loos,Pierre-Fran{\c c}ois and Blase,Xavier}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/5.0023168}, + journal = {J. Chem. Phys.}, + number = {11}, + pages = {114120}, + title = {Dynamical correction to the Bethe--Salpeter equation beyond the plasmon-pole approximation}, + volume = {153}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1063/5.0023168}} + +@article{Loos_2020i, + author = {Loos,Pierre-Fran{\c c}ois and Damour,Yann and Scemama,Anthony}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/5.0027617}, + journal = {J. Chem. 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Comput.}, + pages = {257--265}, + title = {Modeling the Excited States of Biological Chromophores within Many-Body Green's Function Theory}, + volume = {6}, + 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{Mahapatra_2008, + author = {Mahapatra, Uttam Sinha and Chattopadhyay, Sudip and Chaudhuri, Rajat K.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.2952666}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = jul, + number = {2}, + pages = {024108}, + title = {Molecular Applications of State-Specific Multireference Perturbation Theory to {{HF}}, {{H2O}}, {{H2S}}, {{C2}}, and {{N2}} Molecules}, + volume = {129}, + year = {2008}, + bdsk-url-1 = {https://doi.org/10.1063/1.2952666}} + +@article{Mailybaev_2005, + author = {Mailybaev, Alexei A. and Kirillov, Oleg N. and Seyranian, Alexander P.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.72.014104}, + file = {/Users/loos/Zotero/storage/ZXETU3ZJ/Mailybaev et al. - 2005 - Geometric phase around exceptional points.pdf}, + issn = {1050-2947, 1094-1622}, + journal = {Phys. Rev. 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Phys.}, + number = {13}, + pages = {5932}, + title = {Double excitations within time-dependent density functional theory linear response}, + volume = {120}, + year = {2004}, + bdsk-url-1 = {https://doi.org/10.1063/1.1651060}} + +@inbook{Maitra_2012, + address = {Berlin, Heidelberg}, + author = {Maitra, Neepa T.}, + booktitle = {Fundamentals of Time-Dependent Density Functional Theory}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1007/978-3-642-23518-4_8}, + editor = {Marques, Miguel A.L. and Maitra, Neepa T. and Nogueira, Fernando M.S. and Gross, E.K.U. and Rubio, Angel}, + file = {/Users/loos/Zotero/storage/MAFNZHIQ/Maitra - 2012 - Memory History , Initial-State Dependence , and D.pdf}, + isbn = {978-3-642-23517-7 978-3-642-23518-4}, + pages = {167}, + publisher = {Springer Berlin Heidelberg}, + volume = {837}, + year = {2012}, + bdsk-url-1 = {https://doi.org/10.1007/978-3-642-23518-4_8}} + +@article{Maitra_2016, + author = {N. T. Maitra}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4953039}, + journal = {J. Chem. Phys.}, + pages = {220901}, + title = {Fundamental aspects of time-dependent density functional theory}, + volume = {144}, + year = {2016}, + bdsk-url-1 = {https://doi.org/10.1063/1.4953039}} + +@article{Maitra_2017, + author = {N. T. Maitra}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {J. Phys. Cond. Matt.}, + keywords = {10.1088/1361-648X/aa836e}, + pages = {423001}, + title = {Charge Transfer In Time-Dependent Density Functional Theory}, + volume = {29}, + year = {2017}} + +@article{Malrieu_1985, + abstract = {The theory of effective Hamiltonians is well established. However, limitations appear in its applicability for many problems in molecular physics and quantum chemistry. The standard effective Hamiltonians may become strongly non-Hermitian when there is a large coupling between the model space, in which they are defined, and the outer space. Moreover, in the presence of intruder states, discontinuities appear in the matrix elements of these effective Hamiltonians as a function of the internuclear distances. To solve these difficulties, a new class of effective Hamiltonians (called intermediate Hamiltonians) is presented: only one part of their roots are exact eigen energies of the full Hamiltonian. The theory of these intermediate Hamiltonians is presented by means of a new waveoperator R which is the analogue of the wave-operator R in the theory of effective Hamiltonians. Solutions are obtained by a generalised degenerate perturbation theory (GDPT) and by iterative procedures. Two model systems are numerically solved which demonstrate the good convergence properties of GDFT with respect to standard degenerate perturbation theory (DPT). Continuity of the solutions is also checked in the presence of an intruder state.}, + author = {Malrieu, J P and Durand, P and Daudey, J P}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/0305-4470/18/5/014}, + file = {/Users/loos/Zotero/storage/KUDRGJEN/Malrieu et al. - 1985 - Intermediate Hamiltonians as a new class of effect.pdf}, + issn = {0305-4470, 1361-6447}, + journal = {J. Phys. Math. Gen.}, + month = apr, + number = {5}, + pages = {809--826}, + title = {Intermediate {{Hamiltonians}} as a New Class of Effective {{Hamiltonians}}}, + volume = {18}, + year = {1985}, + bdsk-url-1 = {https://doi.org/10.1088/0305-4470/18/5/014}} + +@article{Manathunga_2016, + author = {Manathunga, Madushanka and Yang, Xuchun and Luk, Hoi Ling and Gozem, Samer and Frutos, Luis Manuel and Valentini, Alessio and Ferr\`e, Nicolas and Olivucci, Massimo}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/acs.jctc.5b00945}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = feb, + number = {2}, + pages = {839-850}, + title = {Probing the {{Photodynamics}} of {{Rhodopsins}} with {{Reduced Retinal Chromophores}}}, + volume = {12}, + year = {2016}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.5b00945}} + +@article{Manohar_2008, + author = {Manohar,Prashant U. and Krylov,Anna I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3013087}, + journal = {J. Chem. Phys.}, + number = {19}, + pages = {194105}, + title = {A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions}, + volume = {129}, + year = {2008}, + bdsk-url-1 = {https://doi.org/10.1063/1.3013087}} + +@article{Manohar_2009, + author = {Manohar, Prashant U. and Koziol, Lucas and Krylov, Anna I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/jp810522e}, + journal = {J. Phys. Chem. A}, + number = {11}, + pages = {2591-2599}, + title = {Effect of a Heteroatom on Bonding Patterns and Triradical Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene}, + volume = {113}, + year = {2009}, + bdsk-url-1 = {https://doi.org/10.1021/jp810522e}} + +@article{Manten_2001, + author = {Manten, Sebastian and L{\"u}chow, Arne}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1394757}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Sep}, + number = {12}, + pages = {5362--5366}, + publisher = {AIP Publishing}, + title = {On the accuracy of the fixed-node diffusion quantum Monte Carlo method}, + url = {http://dx.doi.org/10.1063/1.1394757}, + volume = {115}, + year = {2001}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.1394757}} + +@misc{Marie_2020, + archiveprefix = {arXiv}, + author = {Antoine Marie and Hugh G. A. Burton and Pierre-Fran{\c c}ois Loos}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + eprint = {2012.03688}, + primaryclass = {physics.chem-ph}, + title = {Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them}, + year = {2020}} + +@article{Marquart_1963, + author = {Marquart, J. R. and Berkowitz, J.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1734242}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Jul}, + number = {2}, + pages = {283--285}, + publisher = {AIP Publishing}, + title = {Dissociation Energies of Some Metal Sulfides}, + url = {http://dx.doi.org/10.1063/1.1734242}, + volume = {39}, + year = {1963}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.1734242}} + +@article{Marut_2020, + abstract = {Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-independent extension of density-functional theory (DFT) which allows the computation of excited-state energies via the derivatives of the ensemble energy with respect to the ensemble weights. Contrary to the time-dependent version of DFT (TD-DFT){,} double excitations can be easily computed within GOK-DFT. However{,} to take full advantage of this formalism{,} one must have access to a weight-dependent exchange--correlation functional in order to model the infamous ensemble derivative contribution to the excitation energies. In the present article{,} we discuss the construction of first-rung (i.e.{,} local) weight-dependent exchange--correlation density-functional approximations for two-electron atomic and molecular systems (He and H2) specifically designed for the computation of double excitations within GOK-DFT. In the spirit of optimally-tuned range-separated hybrid functionals{,} a two-step system-dependent procedure is proposed to obtain accurate energies associated with double excitations.}, + author = {Marut, Clotilde and Senjean, Bruno and Fromager, Emmanuel and Loos, Pierre-Fran{\c c}ois}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1039/D0FD00059K}, + journal = {Faraday Discuss.}, + pages = {402}, + title = {Weight dependence of local exchange--correlation functionals in ensemble density-functional theory: double excitations in two-electron systems}, + volume = {224}, + year = {2020}, + bdsk-url-1 = {http://dx.doi.org/10.1039/D0FD00059K}} + +@article{Mason_1959, + author = {Mason, S. F.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1039/JR9590001263}, + issn = {0368-1769}, + journal = {J. Chem. Soc.}, + number = {0}, + pages = {1263-1268}, + title = {248. {{The}} Electronic Spectra of {{N}}-Heteroaromatic Systems. {{Part IV}}. {{The}} Vibrational Structure of the N$\rightarrow\pi$ Band of Sym-Tetrazine}, + volume = {0}, + year = {1959}, + bdsk-url-1 = {https://doi.org/10.1039/JR9590001263}} + +@article{Matos_1987, + author = {Matos, J. Mauricio O. and Roos, Bj\"orn O. and Malmqvist, Per-\AA{}ke}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.452235}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = feb, + number = {3}, + pages = {1458-1466}, + title = {A {{CASSCF}}-{{CCI}} Study of the Valence and Lower Excited States of the Benzene Molecule}, + volume = {86}, + year = {1987}, + bdsk-url-1 = {https://doi.org/10.1063/1.452235}} + +@article{Matthew_2017, + author = {Matthew, Daniel J. and Tieu, Erick and Morse, Michael D.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4979679}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Apr}, + number = {14}, + pages = {144310}, + publisher = {AIP Publishing}, + title = {Determination of the bond dissociation energies of FeX and NiX (X = C, S, Se)}, + url = {http://dx.doi.org/10.1063/1.4979679}, + volume = {146}, + year = {2017}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.4979679}} + +@article{Mayhall_2014, + author = {N. J. Mayhall and P. R. Horn and E. J. Sundstrom and M. {Head-Gordon}}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1039/c4cp02818j}, + journal = {Phys. Chem. Chem. Phys.}, + pages = {22694}, + title = {Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules}, + volume = {16}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1039/c4cp02818j}} + +@article{Mayhall_2014a, + author = {Mayhall,Nicholas J. and Head-Gordon,Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4889918}, + journal = {J. Chem. Phys.}, + number = {4}, + pages = {044112}, + title = {Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation}, + volume = {141}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1063/1.4889918}} + +@article{Mayhall_2014b, + author = {Mayhall, Nicholas J. and Goldey, Matthew and Head-Gordon, Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/ct400898p}, + journal = {J. Chem. Phys.}, + number = {2}, + pages = {589-599}, + title = {A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations}, + volume = {10}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1021/ct400898p}} + +@article{Mayhall_2014c, + abstract = {In this paper{,} we report the development{,} implementation{,} and assessment of a novel method for describing strongly correlated systems{,} spin--flip non-orthogonal configuration interaction (SF-NOCI). The wavefunction is defined to be a linear combination of independently relaxed Slater determinants obtained from all possible spin--flipping excitations within a localized orbital active-space{,} typically taken to be the singly occupied orbitals of a high-spin ROHF wavefunction. The constrained orbital optimization of each CI basis configuration is defined such that only non-active-space orbitals are allowed to relax (all active space orbitals are fixed). A number of simplifications and benefits arise due to the fact that only a restricted number of orbital rotations are permitted{,} (1) basis states cannot coalesce during SCF{,} (2) basis state optimization is better conditioned due to a larger effective HOMO--LUMO gap{,} (3) smooth potential energy surfaces are easily obtained{,} (4) the Hamiltonian coupling between two basis states with non-orthogonal orbitals is greatly simplified. To illustrate the advantages over a conventional orthogonal CI expansion{,} we investigate exchange coupling constants of bimetallic complexes{,} the avoided crossing of the lowest singlet states during LiF dissociation{,} and ligand non-innocence in an organometallic complex. These numerical examples indicate that good qualitative agreement can be obtained with SF-NOCI{,} but dynamical correlation must be included to obtain quantitative accuracy.}, + author = {Mayhall, Nicholas J. and Horn, Paul R. and Sundstrom, Eric J. and Head-Gordon, Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1039/C4CP02818J}, + journal = {Phys. Chem. Chem. Phys.}, + pages = {22694-22705}, + title = {Spin--flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules}, + volume = {16}, + year = {2014}, + bdsk-url-1 = {http://dx.doi.org/10.1039/C4CP02818J}} + +@article{Mazur_2009, + author = {Mazur, Grzegorz and W\l{}odarczyk, Rados\l{}aw}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/jcc.21102}, + file = {/Users/loos/Zotero/storage/6CVASLJL/Mazur and W{\l}odarczyk - 2009 - Application of the dressed time-dependent density .pdf}, + issn = {01928651, 1096987X}, + journal = {J. Comput. Chem.}, + month = apr, + number = {5}, + pages = {811-817}, + title = {Application of the Dressed Time-Dependent Density Functional Theory for the Excited States of Linear Polyenes}, + volume = {30}, + year = {2009}, + bdsk-url-1 = {https://doi.org/10.1002/jcc.21102}} + +@article{Mazur_2011, + author = {Mazur, Grzegorz and Makowski, Marcin and W\l{}odarczyk, Rados\l{}aw and Aoki, Yuriko}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/qua.22876}, + file = {/Users/loos/Zotero/storage/AY9ELBET/Mazur et al. - 2011 - Dressed TDDFT study of low-lying electronic excite.pdf}, + issn = {00207608}, + journal = {Int. J. Quantum Chem.}, + month = mar, + number = {4}, + pages = {819-825}, + title = {Dressed {{TDDFT}} Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes}, + volume = {111}, + year = {2011}, + bdsk-url-1 = {https://doi.org/10.1002/qua.22876}} + +@article{McDiarmid_1985, + author = {McDiarmid, R. and Sablji\'c, A. and Doering, J. P.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.449304}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = sep, + number = {5}, + pages = {2147-2152}, + title = {Valence Transitions in 1,3-cyclopentadiene, 1,3-cyclohexadiene, and 1,3-cycloheptadiene}, + volume = {83}, + year = {1985}, + bdsk-url-1 = {https://doi.org/10.1063/1.449304}} + +@article{McDiarmid_1988, + author = {McDiarmid, Ruth and Sheybani, Abdol-Hakim}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.455177}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = aug, + number = {3}, + pages = {1255-1261}, + title = {Reinterpretation of the Main Absorption Band of 1,3-butadiene}, + volume = {89}, + year = {1988}, + bdsk-url-1 = {https://doi.org/10.1063/1.455177}} + +@article{McDonald_1933, + author = {J. K. L. McDonald}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {Phys. Rev.}, + pages = {830}, + volume = {43}, + year = {1933}} + +@article{Mehri-Dehnavi_2008, + author = {{Mehri-Dehnavi}, Hossein and Mostafazadeh, Ali}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.2968344}, + file = {/Users/loos/Zotero/storage/JGDJXU8C/Mehri-Dehnavi and Mostafazadeh - 2008 - Geometric phase for non-Hermitian Hamiltonians and.pdf}, + issn = {0022-2488, 1089-7658}, + journal = {J. Math. Phys.}, + month = aug, + number = {8}, + pages = {082105}, + title = {Geometric Phase for Non-{{Hermitian Hamiltonians}} and Its Holonomy Interpretation}, + volume = {49}, + year = {2008}, + bdsk-url-1 = {https://doi.org/10.1063/1.2968344}} + +@article{Melton_2016, + author = {Melton, Cody A. and Zhu, Minyi and Guo, Shi and Ambrosetti, Alberto and Pederiva, Francesco and Mit\'a\v{s}, Lubos}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/physreva.93.042502}, + issn = {2469-9934}, + journal = {Phys. Rev. A}, + month = {Apr}, + number = {4}, + publisher = {American Physical Society (APS)}, + title = {Spin-orbit interactions in electronic structure quantum Monte Carlo methods}, + url = {http://dx.doi.org/10.1103/PhysRevA.93.042502}, + volume = {93}, + year = {2016}, + bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevA.93.042502}, + bdsk-url-2 = {http://dx.doi.org/10.1103/physreva.93.042502}} + +@article{Merchan_1995, + author = {Merch\'an, Manuela and Roos, Bj\"orn O.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1007/BF01125948}, + issn = {0040-5744, 1432-2234}, + journal = {Theor. Chem. Acc.}, + month = oct, + number = {4}, + pages = {227-239}, + title = {A Theoretical Determination of the Electronic Spectrum of Formaldehyde}, + volume = {92}, + year = {1995}, + bdsk-url-1 = {https://doi.org/10.1007/BF01125948}} + +@article{Mestechkin_1979, + author = {Mestechkin, M.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/qua.560150606}, + file = {/Users/loos/Zotero/storage/RN8PSK66/Mestechkin - 1979 - Instability threshold and peculiar solutions of Ha.pdf}, + issn = {0020-7608, 1097-461X}, + journal = {Int. J. Quantum Chem.}, + month = jun, + number = {6}, + pages = {601-610}, + title = {Instability Threshold and Peculiar Solutions of {{Hartree}}-{{Fock}} Equations}, + volume = {15}, + year = {1979}, + bdsk-url-1 = {https://doi.org/10.1002/qua.560150606}} + +@article{Mestechkin_1988, + author = {Mestechkin, M.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/0166-1280(88)80489-5}, + file = {:Users/hughburton/Documents/Papers/Mestechkin{\_}1988.pdf:pdf}, + issn = {01661280}, + journal = {J. Mol. Struct. THEOCHEM}, + pages = {231}, + title = {{Potential energy surface near the Hartree--Fock instability threshold}}, + volume = {181}, + year = {1988}, + bdsk-url-1 = {https://doi.org/10.1016/0166-1280(88)80489-5}} + +@article{Mihalka_2017, + author = {Mih\'alka, Zsuzsanna \'E. and Surj\'an, P\'eter R.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.96.062106}, + journal = {Phys. Rev. A}, + pages = {062106}, + title = {Analytic-continuation approach to the resummation of divergent series in {Rayleigh-Schr\"odinger} perturbation theory}, + volume = {96}, + year = {2017}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.96.062106}} + +@article{Mihalka_2019, + abstract = {Previous attempts to the resummation of divergent power series by means of analytic continuation are improved applying the Cauchy integral formula for complex functions. The idea is tested on divergent M\o{}ller-Plesset perturbation expansions of the electron correlation energy. In particular, the potential curve of the LiH molecule is computed from single reference MPn results which are divergent for bond distances larger than 3.6 \AA. Preliminary results for the Hartree-Fock molecule are also tabulated.}, + author = {Mih\'alka, Zsuzsanna \'E. and Szabados, \'Agnes and Surj\'an, P\'eter R.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.5083191}, + file = {/Users/loos/Zotero/storage/3UBDYMTC/Mih{\'a}lka et al. - 2019 - Application of the Cauchy integral formula as a to.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = jan, + number = {3}, + pages = {031101}, + title = {Application of the {{Cauchy}} Integral Formula as a Tool of Analytic Continuation for the Resummation of Divergent Perturbation Series}, + volume = {150}, + year = {2019}, + bdsk-url-1 = {https://doi.org/10.1063/1.5083191}} + +@article{Minezawa_2009, + author = {Minezawa, Noriyuki and Gordon, Mark S.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/jp908032x}, + issn = {1089-5639, 1520-5215}, + journal = {J. Phys. Chem. A}, + month = nov, + number = {46}, + pages = {12749-12753}, + shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}}, + title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}}, + volume = {113}, + year = {2009}, + bdsk-url-1 = {https://doi.org/10.1021/jp908032x}} + +@article{Minezawa_2009a, + author = {Minezawa, Noriyuki and Gordon, Mark S.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/jp908032x}, + issn = {1089-5639, 1520-5215}, + journal = {J. Phys. Chem. A}, + month = nov, + number = {46}, + pages = {12749-12753}, + shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}}, + title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}}, + volume = {113}, + year = {2009}, + bdsk-url-1 = {https://doi.org/10.1021/jp908032x}} + +@article{Miranda_2005, + author = {Miranda, Katrina M.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/j.ccr.2004.08.010}, + issn = {00108545}, + journal = {Coord. Chem. Rev.}, + month = feb, + number = {3-4}, + pages = {433-455}, + title = {The Chemistry of Nitroxyl ({{HNO}}) and Implications in Biology}, + volume = {249}, + year = {2005}, + bdsk-url-1 = {https://doi.org/10.1016/j.ccr.2004.08.010}} + +@article{Mitas_1991, + author = {Lubo{\v{s}} Mit{\'{a}}{\v{s}} and Eric L. Shirley and David M. Ceperley}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.460849}, + journal = {J. Chem. Phys.}, + month = {sep}, + number = {5}, + pages = {3467--3475}, + publisher = {{AIP} Publishing}, + title = {Nonlocal pseudopotentials and diffusion Monte Carlo}, + url = {https://doi.org/10.1063%2F1.460849}, + volume = {95}, + year = 1991, + bdsk-url-1 = {https://doi.org/10.1063%2F1.460849}, + bdsk-url-2 = {http://dx.doi.org/10.1063/1.460849}} + +@inbook{Mitas_1993, + author = {L. Mit\'a\v{s}}, + booktitle = {Computer Simulations Studies in Condensed Matter V}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + editor = {D. P. Landau and K. K. Mon and H. B. Sch\"uttler}, + pages = {94}, + publisher = {Springer, Berlin}, + year = {1993}} + +@article{Mitas_1994, + author = {L. Mit\'a\v{s}}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.49.4411}, + issue = {6}, + journal = {Phys. Rev. A}, + month = {Jun}, + numpages = {0}, + pages = {4411--4414}, + publisher = {American Physical Society}, + title = {Quantum Monte Carlo calculation of the Fe atom}, + url = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411}, + volume = {49}, + year = {1994}, + bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411}, + bdsk-url-2 = {http://dx.doi.org/10.1103/PhysRevA.49.4411}} + +@article{Mitas_2006, + author = {Mitas, Lubos}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevLett.96.240402}, + file = {/Users/loos/Zotero/storage/8RF2NYW3/Mitas - 2006 - Structure of Fermion Nodes and Nodal Cells.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + month = jun, + number = {24}, + pages = {240402}, + title = {Structure of {{Fermion Nodes}} and {{Nodal Cells}}}, + volume = {96}, + year = {2006}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.96.240402}} + +@article{Moiseyev_1998, + author = {Nimrod Moiseyev}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {Phys. Rep.}, + pages = {211}, + title = {{Quantum theory of resonances: calculating energies, widths and cross-sections by complex scaling}}, + volume = {302}, + year = {1998}} + +@article{Moiseyev_2011, + author = {Moiseyev, Nimrod}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.83.052125}, + file = {/Users/loos/Zotero/storage/KC2M9X67/Moiseyev - 2011 - Crossing rule for a PT -symmetric two-level time-p.pdf}, + issn = {1050-2947, 1094-1622}, + journal = {Phys. Rev. A}, + month = may, + number = {5}, + title = {Crossing Rule for a {{PT}} -Symmetric Two-Level Time-Periodic System}, + volume = {83}, + year = {2011}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.83.052125}} + +@book{MoiseyevBook, + author = {N. Moiseyev}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + publisher = {Cambridge University Press}, + title = {Non-Hermitian Quantum Mechanics}, + year = {2011}} + +@article{Moreau_2004, + author = {Moreau, Y. and Loos, P.-F. and Assfeld, X.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1007/s00214-004-0581-4}, + file = {/Users/loos/Zotero/storage/I2GBGPYP/1.pdf}, + issn = {1432-881X, 1432-2234}, + journal = {Theor. Chem. Acc.}, + month = sep, + number = {4}, + shorttitle = {Solvent Effects on the Asymmetric {{Diels}}?}, + title = {Solvent Effects on the Asymmetric {{Diels}}?{{Alder}} Reaction between Cyclopentadiene and (?)-Menthyl Acrylate Revisited with the Three-Layer Hybrid Local Self-Consistent Field/Molecular Mechanics/Self-Consistent Reaction Field Method}, + volume = {112}, + year = {2004}, + bdsk-url-1 = {https://dx.doi.org/10.1007/s00214-004-0581-4}} + +@article{Mosher_1973, + author = {Mosher, Oren A. and Flicker, Wayne M. and Kuppermann, Aron}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1680030}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = dec, + number = {12}, + pages = {6502-6511}, + title = {Electronic Spectroscopy of {\emph{S-trans}} 1,3-butadiene by Electron Impact}, + volume = {59}, + year = {1973}, + bdsk-url-1 = {https://doi.org/10.1063/1.1680030}} + +@article{Mostafazadeh_1996, + author = {Mostafazadeh, Ali}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.531457}, + file = {/Users/loos/Zotero/storage/MYCWSEQG/Mostafazadeh - 1996 - Geometric phase, bundle classification, and group .pdf}, + issn = {0022-2488, 1089-7658}, + journal = {J. Math. Phys.}, + month = mar, + number = {3}, + pages = {1218-1233}, + title = {Geometric Phase, Bundle Classification, and Group Representation}, + volume = {37}, + year = {1996}, + bdsk-url-1 = {https://doi.org/10.1063/1.531457}} + +@article{Mostafazadeh_1997, + author = {Mostafazadeh, Ali}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.531864}, + file = {/Users/loos/Zotero/storage/XFH9SG4X/Mostafazadeh - 1997 - Quantum canonical transformations and exact soluti.pdf}, + issn = {0022-2488, 1089-7658}, + journal = {J. Math. Phys.}, + month = jul, + number = {7}, + pages = {3489-3496}, + title = {Quantum Canonical Transformations and Exact Solution of the {{Schr\"odinger}} Equation}, + volume = {38}, + year = {1997}, + bdsk-url-1 = {https://doi.org/10.1063/1.531864}} + +@article{Mostafazadeh_2002, + author = {Mostafazadeh, Ali}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1489072}, + file = {/Users/loos/Zotero/storage/AAITP6CE/Mostafazadeh - 2002 - Pseudo-Hermiticity versus PT-symmetry III Equival.pdf}, + issn = {0022-2488, 1089-7658}, + journal = {J. Math. Phys.}, + month = aug, + number = {8}, + pages = {3944-3951}, + shorttitle = {Pseudo-{{Hermiticity}} versus {{PT}}-Symmetry {{III}}}, + title = {Pseudo-{{Hermiticity}} versus {{PT}}-Symmetry {{III}}: {{Equivalence}} of Pseudo-{{Hermiticity}} and the Presence of Antilinear Symmetries}, + volume = {43}, + year = {2002}, + bdsk-url-1 = {https://doi.org/10.1063/1.1489072}} + +@article{Mostafazadeh_2002a, + author = {Mostafazadeh, Ali}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1461427}, + file = {/Users/loos/Zotero/storage/GH3FUXYM/Mostafazadeh - 2002 - Pseudo-Hermiticity versus PT-symmetry. II. A compl.pdf}, + issn = {00222488}, + journal = {J. Math. Phys.}, + number = {5}, + pages = {2814}, + title = {Pseudo-{{Hermiticity}} versus {{PT}}-Symmetry. {{II}}. {{A}} Complete Characterization of Non-{{Hermitian Hamiltonians}} with a Real Spectrum}, + volume = {43}, + year = {2002}, + bdsk-url-1 = {https://doi.org/10.1063/1.1461427}} + +@article{Mostafazadeh_2002b, + author = {Mostafazadeh, Ali}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1418246}, + file = {/Users/loos/Zotero/storage/2P58GGD7/Mostafazadeh - 2002 - Pseudo-Hermiticity versus PT symmetry The necessa.pdf}, + issn = {0022-2488, 1089-7658}, + journal = {J. Math. Phys.}, + month = jan, + number = {1}, + pages = {205-214}, + shorttitle = {Pseudo-{{Hermiticity}} versus {{PT}} Symmetry}, + title = {Pseudo-{{Hermiticity}} versus {{PT}} Symmetry: {{The}} Necessary Condition for the Reality of the Spectrum of a Non-{{Hermitian Hamiltonian}}}, + volume = {43}, + year = {2002}, + bdsk-url-1 = {https://doi.org/10.1063/1.1418246}} + +@article{Mostafazadeh_2005, + author = {A. Mostafazadeh}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/0305-4470/38/29/010}, + journal = {J. Phys. A: Math. Gen.}, + pages = {6557}, + title = {{\cal PT} -symmetric cubic anharmonic oscillator as a physical model}, + volume = {38}, + year = {2005}, + bdsk-url-1 = {https://doi.org/10.1088/0305-4470/38/29/010}} + +@article{Muller_2001, + author = {M{\"u}ller, Thomas and Lischka, Hans}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + day = {01}, + doi = {10.1007/s002140100286}, + issn = {1432-2234}, + journal = {Theor. Chem. Acc.}, + month = {Oct}, + number = {5}, + pages = {369--378}, + title = {Simultaneous Calculation of Rydberg and Valence Excited States of Formaldehyde}, + url = {https://doi.org/10.1007/s002140100286}, + volume = {106}, + year = {2001}, + bdsk-url-1 = {https://doi.org/10.1007/s002140100286}} + +@article{Mussard_2015, + author = {B. Mussard and P. Reinhardt and J. G. \'Angy\'an and J. Toulouse}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {J. Chem. Phys.}, + note = {Erratum: J. Chem. Phys. {\bf 142}, 219901 (2015)}, + pages = {154123}, + title = {Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights}, + volume = {142}, + year = {2015}} + +@article{Nagy_1998, + author = {Nagy, \'A}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/(SICI)1097-461X(1998)69:3<247::AID-QUA4>3.0.CO;2-V}, + file = {/Users/loos/Zotero/storage/28AU5L4W/Nagy - 1998 - Optimized potential method for ensembles of excite.pdf}, + issn = {0020-7608, 1097-461X}, + journal = {Int. J. Quantum Chem.}, + number = {3}, + pages = {247-254}, + title = {Optimized Potential Method for Ensembles of Excited States}, + volume = {69}, + year = {1998}, + bdsk-url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)69:3%3C247::AID-QUA4%3E3.0.CO;2-V}} + +@article{Nagy_2001, + abstract = {Recently an optimized potential method (OPM) has been derived for ensembles of excited states. Here an alternative OPM is proposed. The ensemble Kohn\textendash{}Sham potential in the generalized version of the Krieger\textendash{}Li\textendash{}Iafrate approximation to the OPM method is obtained.}, + author = {Nagy, \'A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1088/0953-4075/34/12/305}, + file = {/Users/loos/Zotero/storage/N7CH5INL/Nagy - 2001 - An alternative optimized potential method for ense.pdf}, + issn = {0953-4075, 1361-6455}, + journal = {J. Phys. B At. Mol. Opt. Phys.}, + month = jun, + number = {12}, + pages = {2363-2370}, + title = {An Alternative Optimized Potential Method for Ensembles of Excited States}, + volume = {34}, + year = {2001}, + bdsk-url-1 = {https://doi.org/10.1088/0953-4075/34/12/305}} + +@article{Nagy_2005, + author = {Nagy, \'A. and Liu, S. and Bartolloti, L.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.1871933}, + file = {/Users/loos/Zotero/storage/J4ZHPWPL/Nagy et al. - 2005 - Generalized density functional theory for degenera.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = apr, + number = {13}, + pages = {134107}, + title = {Generalized Density Functional Theory for Degenerate States}, + volume = {122}, + year = {2005}, + bdsk-url-1 = {https://doi.org/10.1063/1.1871933}} + +@article{Nakano_1993a, + author = {Nakano, Haruyuki}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/0009-2614(93)89016-b}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + month = {May}, + number = {4-6}, + pages = {372--378}, + publisher = {Elsevier BV}, + title = {MCSCF reference quasidegenerate perturbation theory with Epstein---Nesbet partitioning}, + url = {http://dx.doi.org/10.1016/0009-2614(93)89016-B}, + volume = {207}, + year = {1993}, + bdsk-url-1 = {http://dx.doi.org/10.1016/0009-2614(93)89016-B}, + bdsk-url-2 = {http://dx.doi.org/10.1016/0009-2614(93)89016-b}} + +@article{Nakano_1993b, + author = {Nakano, Haruyuki}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.465674}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Nov}, + number = {10}, + pages = {7983--7992}, + publisher = {AIP Publishing}, + title = {Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions}, + url = {http://dx.doi.org/10.1063/1.465674}, + volume = {99}, + year = {1993}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.465674}} + +@article{Nakayama_1998, + author = {Nakayama, Kenichi and Nakano, Haruyuki and Hirao, Kimihiko}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U}, + issn = {0020-7608, 1097-461X}, + journal = {Int. J. Quantum Chem.}, + number = {2}, + pages = {157-175}, + shorttitle = {Theoretical Study of The ?}, + title = {Theoretical Study of the ???* Excited States of Linear Polyenes: {{The}} Energy Gap between {{11Bu}}+ and {{21Ag}}? States and Their Character}, + volume = {66}, + year = {1998}, + bdsk-url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)66:2%3C157::AID-QUA7%3E3.0.CO;2-U}} + +@article{Nemec_2010, + author = {Nemec, Norbert and Towler, Michael D. and Needs, R. J.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.3288054}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Jan}, + number = {3}, + pages = {034111}, + publisher = {AIP Publishing}, + title = {Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules}, + url = {http://dx.doi.org/10.1063/1.3288054}, + volume = {132}, + year = {2010}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.3288054}} + +@book{NISTbook, + address = {New York}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + editor = {F. W. J. Olver and D. W. Lozier and R. F. Boisvert and C. W. Clark}, + keywords = {maths}, + publisher = {Cambridge University Press}, + title = {NIST handbook of mathematical functions}, + year = {2010}} + +@article{Noga_1987, + author = {Jozef Noga and Rodney J. Bartlett}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.452353}, + journal = {J. Chem. Phys.}, + number = {12}, + pages = {7041--7050}, + title = {The Full CCSDT Model for Molecular Electronic Structure}, + url = {https://doi.org/10.1063/1.452353}, + volume = {86}, + year = {1987}, + bdsk-url-1 = {https://doi.org/10.1063/1.452353}} + +@article{Noga_1994, + author = {J. Noga and W. Kutzelnigg}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + journal = {J. Chem. Phys.}, + pages = {7738}, + title = {Coupled Cluster Theory That Takes Care Of The Correlation Cusp By Inclusion Of Linear Terms In The Interelectronic Coordinates}, + volume = {101}, + year = {1994}} + +@article{Nooijen_1999, + author = {Nooijen, Marcel}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1016/S1386-1425(98)00261-3}, + issn = {13861425}, + journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy}, + month = mar, + number = {3}, + pages = {539-559}, + title = {Similarity Transformed Equation of Motion Coupled-Cluster Study of Excited States of Selected Azabenzenes}, + volume = {55}, + year = {1999}, + bdsk-url-1 = {https://doi.org/10.1016/S1386-1425(98)00261-3}} + +@article{Nooijen_2000, + author = {Nooijen, Marcel}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1021/jp993983z}, + issn = {1089-5639, 1520-5215}, + journal = {J. Phys. Chem. A}, + month = may, + number = {19}, + pages = {4553-4561}, + shorttitle = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}}, + title = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}: {{An Extended}}-{{STEOM}}-{{CCSD Study}}}, + volume = {104}, + year = {2000}, + bdsk-url-1 = {https://doi.org/10.1021/jp993983z}} + +@article{Noro_2000, + author = {Noro, Takeshi and Sekiya, Masahiro and Koga, Toshikatsu and Matsuyama, Hisashi}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1007/s002140000126}, + issn = {1432-2234}, + journal = {Theor. Chem. Acc.}, + month = {Jun}, + number = {2}, + pages = {146--152}, + publisher = {Springer Nature}, + title = {Valence and correlated basis sets for the first-row transition atoms from Sc to Zn}, + url = {http://dx.doi.org/10.1007/s002140000126}, + volume = {104}, + year = {2000}, + bdsk-url-1 = {http://dx.doi.org/10.1007/s002140000126}} + +@article{Ohtsuka_2017, + author = {Ohtsuka, Yuhki and Hasegawa, Jun-ya}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1063/1.4993214}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Jul}, + number = {3}, + pages = {034102}, + publisher = {AIP Publishing}, + title = {Selected configuration interaction method using sampled first-order corrections to wave functions}, + url = {http://dx.doi.org/10.1063/1.4993214}, + volume = {147}, + year = {2017}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.4993214}} + +@article{Oliveira_1988, + author = {Oliveira, L. N. and Gross, E. K. U. and Kohn, W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:37 +0100}, + doi = {10.1103/PhysRevA.37.2821}, + file = {/Users/loos/Zotero/storage/2HMU9WUU/Oliveira et al. - 1988 - Density-functional theory for ensembles of fractio.pdf}, + issn = {0556-2791}, + journal = {Phys. Rev. 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Phys.}, + number = {17}, + pages = {174101}, + title = {Block Correlated Coupled Cluster Method with the Complete Active-Space Self-Consistent-Field Reference Function: Applications for Low-Lying Electronic Excited States}, + url = {https://doi.org/10.1063/1.3256297}, + volume = {131}, + year = {2009}, + bdsk-url-1 = {https://doi.org/10.1063/1.3256297}} + +@article{Shepherd_2014, + author = {Shepherd, James J. and Henderson, Thomas M. and Scuseria, Gustavo E.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.4867783}, + file = {/home/antoinem/Zotero/storage/2DZWRD8B/Shepherd et al. - 2014 - Coupled cluster channels in the homogeneous electr.pdf;/home/antoinem/Zotero/storage/M5ZMFCCW/1.html}, + journal = {J. Chem. Phys.}, + pages = {124102}, + publisher = {{American Institute of Physics}}, + title = {Coupled Cluster Channels in the Homogeneous Electron Gas}, + volume = {140}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1063/1.4867783}} + +@article{Shepherd_2014a, + author = {Shepherd, James J. and Henderson, Thomas M. and Scuseria, Gustavo E.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1103/PhysRevLett.112.133002}, + file = {/home/antoinem/Zotero/storage/A7GBTM2R/Shepherd et al. - 2014 - Range-Separated Brueckner Coupled Cluster Doubles .pdf;/home/antoinem/Zotero/storage/EH5HT3EX/PhysRevLett.112.html}, + journal = {Phys. Rev. Lett.}, + pages = {133002}, + publisher = {{American Physical Society}}, + title = {Range-{{Separated Brueckner Coupled Cluster Doubles Theory}}}, + volume = {112}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.112.133002}} + +@article{Sherrill_1998, + author = {Sherrill,C. David and Krylov,Anna I. and Byrd,Edward F. C. and Head-Gordon,Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.477023}, + eprint = {https://doi.org/10.1063/1.477023}, + journal = {J. Chem. Phys.}, + number = {11}, + pages = {4171-4181}, + title = {Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+}, + url = {https://doi.org/10.1063/1.477023}, + volume = {109}, + year = {1998}, + bdsk-url-1 = {https://doi.org/10.1063/1.477023}} + +@article{Shi_2011, + author = {Shi, Deheng and Zhang, Xiaoniu and Sun, Jinfeng and Zhu, Zunlue}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1080/00268976.2011.564593}, + issn = {0026-8976, 1362-3028}, + journal = {Mol. Phys.}, + month = jun, + number = {11}, + pages = {1453-1465}, + title = {{{MRCI}} Study on Spectroscopic and Molecular Properties of {{B}} {\textsuperscript{1}} {{$\Delta$}} {\textsubscript{g}} , , {{C}} {\textsuperscript{1}} {{$\Pi$}} {\textsubscript{g}} , , and 1 {\textsuperscript{1}} {{$\Delta$}} {\textsubscript{u}} Electronic States of the {{C}} {\textsubscript{2}} Radical}, + volume = {109}, + year = {2011}, + bdsk-url-1 = {https://doi.org/10.1080/00268976.2011.564593}} + +@article{Shu_2017, + author = {Shu, Yinan and Truhlar, Donald G.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1021/jacs.7b06283}, + issn = {0002-7863, 1520-5126}, + journal = {J. Am. Chem. Soc.}, + month = oct, + number = {39}, + pages = {13770-13778}, + title = {Doubly {{Excited Character}} or {{Static Correlation}} of the {{Reference State}} in the {{Controversial}} 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -{{Butadiene}}?}, + volume = {139}, + year = {2017}, + bdsk-url-1 = {https://doi.org/10.1021/jacs.7b06283}} + +@article{Siebbeles_2010, + author = {Siebbeles, Laurens D. A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1038/nchem.720}, + file = {/Users/loos/Zotero/storage/MEHX8KLF/Siebbeles - 2010 - Two electrons from one photon Organic solar cells.pdf}, + issn = {1755-4330, 1755-4349}, + journal = {Nat. Chem.}, + month = aug, + number = {8}, + pages = {608-609}, + shorttitle = {Two Electrons from One Photon}, + title = {Two Electrons from One Photon: {{Organic}} Solar Cells}, + volume = {2}, + year = {2010}, + bdsk-url-1 = {https://doi.org/10.1038/nchem.720}} + +@article{Silva-Junior_2008, + author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.2973541}, + journal = {J. Chem. Phys.}, + pages = {104103}, + title = {Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction}, + volume = 129, + year = 2008, + bdsk-url-1 = {https://doi.org/10.1063/1.2973541}} + +@article{Silva-Junior_2010, + author = {Silva-Junior, M. R. and Thiel, W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + journal = {J. Chem. Theory Comput.}, + pages = {1546--1564}, + title = {Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2}, + volume = {6}, + year = 2010} + +@article{Silva-Junior_2010b, + author = {Silva-Junior, M. R. and Sauer, S. P. A. and Schreiber, M. and Thiel, W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1080/00268970903549047}, + journal = {Mol. Phys.}, + pages = {453--465}, + title = {Basis Set Effects on Coupled Cluster Benchmarks of Electronically Excited States: CC3, CCSDR(3) and CC2}, + volume = 108, + year = 2010, + bdsk-url-1 = {https://doi.org/10.1080/00268970903549047}} + +@article{Silva-Junior_2010c, + author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.3499598}, + journal = {J. Chem. Phys.}, + pages = {174318}, + title = {Benchmarks of Electronically Excited States: Basis Set Effecs Benchmarks of Electronically Excited States: Basis Set Effects on CASPT2 Results}, + volume = 133, + year = 2010, + bdsk-url-1 = {https://doi.org/10.1063/1.3499598}} + +@article{Slipchenko_2002, + author = {Slipchenko,Lyudmila V. and Krylov,Anna I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.1498819}, + journal = {J. Chem. Phys.}, + number = {10}, + pages = {4694-4708}, + title = {Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study}, + volume = {117}, + year = {2002}, + bdsk-url-1 = {https://doi.org/10.1063/1.1498819}} + +@article{Slipchenko_2003, + author = {Slipchenko,Lyudmila V. and Krylov,Anna I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.1561052}, + journal = {J. Chem. Phys.}, + number = {15}, + pages = {6874-6883}, + title = {Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies}, + volume = {118}, + year = {2003}, + bdsk-url-1 = {https://doi.org/10.1063/1.1561052}} + +@article{Smith_2016, + author = {Smith, J. C. and {Pribram-Jones}, A. and Burke, K.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1103/PhysRevB.93.245131}, + file = {/Users/loos/Zotero/storage/QI89EFQI/Smith et al. - 2016 - Exact thermal density functional theory for a mode.pdf}, + issn = {2469-9950, 2469-9969}, + journal = {Phys. Rev. B}, + month = jun, + number = {24}, + pages = {245131}, + shorttitle = {Exact Thermal Density Functional Theory for a Model System}, + title = {Exact Thermal Density Functional Theory for a Model System: {{Correlation}} Components and Accuracy of the Zero-Temperature Exchange-Correlation Approximation}, + volume = {93}, + year = {2016}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.93.245131}} + +@article{Smith_2017, + author = {James E. T. Smith and Bastien Mussard and Adam A. Holmes and Sandeep Sharma}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1021/acs.jctc.7b00900}, + journal = {J. Chem. Theory Comput.}, + month = {nov}, + number = {11}, + pages = {5468--5478}, + publisher = {American Chemical Society ({ACS})}, + title = {Cheap and Near Exact {CASSCF} with Large Active Spaces}, + url = {https://doi.org/10.1021%2Facs.jctc.7b00900}, + volume = {13}, + year = 2017, + bdsk-url-1 = {https://doi.org/10.1021%2Facs.jctc.7b00900}, + bdsk-url-2 = {https://doi.org/10.1021/acs.jctc.7b00900}} + +@article{Sneskov_2012, + abstract = {Abstract We review coupled cluster (CC) theory for electronically excited states. We outline the basics of a CC response theory framework that allows the transfer of the attractive accuracy and convergence properties associated with CC methods over to the calculation of electronic excitation energies and properties. Key factors affecting the accuracy of CC excitation energy calculations are discussed as are some of the key CC models in this field. To aid both the practitioner as well as the developer of CC excited state methods, we also briefly discuss the key computational steps in a working CC response implementation. Approaches aimed at extending the application range of CC excited state methods either in terms of molecular size and phenomena or in terms of environment (solution and proteins) are also discussed. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods}, + author = {Sneskov, Kristian and Christiansen, Ove}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {https://doi.org/10.1002/wcms.99}, + eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.99}, + journal = {WIREs Comput. Mol. Sci.}, + pages = {566--584}, + title = {Excited State Coupled Cluster Methods}, + volume = {2}, + year = {2012}, + bdsk-url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.99}, + bdsk-url-2 = {https://doi.org/10.1002/wcms.99}} + +@article{Sobolewski_2003, + author = {Sobolewski, Andrzej L. and Domcke, Wolfgang}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1016/S0301-0104(03)00388-4}, + issn = {03010104}, + journal = {Chem. Phys.}, + month = oct, + number = {1}, + pages = {73-83}, + title = {Ab Initio Study of the Excited-State Coupled Electron\textendash{}Proton-Transfer Process in the 2-Aminopyridine Dimer}, + volume = {294}, + year = {2003}, + bdsk-url-1 = {https://doi.org/10.1016/S0301-0104(03)00388-4}} + +@article{Sokolov_2016a, + author = {Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.4941606}, + issn = {0021-9606, 1089-7690}, + journal = {The Journal of Chemical Physics}, + month = feb, + number = {6}, + pages = {064102}, + title = {A Time-Dependent Formulation of Multi-Reference Perturbation Theory}, + volume = {144}, + year = {2016}, + bdsk-url-1 = {https://doi.org/10.1063/1.4941606}} + +@article{Sokolova_2000, + author = {Sokolova, Svetlana and L{\"u}chow, Arne}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1016/s0009-2614(00)00276-1}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + month = {Apr}, + number = {5-6}, + pages = {421--424}, + publisher = {Elsevier BV}, + title = {An ab initio study of TiC with the diffusion quantum Monte Carlo method}, + url = {http://dx.doi.org/10.1016/S0009-2614(00)00276-1}, + volume = {320}, + year = {2000}, + bdsk-url-1 = {http://dx.doi.org/10.1016/S0009-2614(00)00276-1}, + bdsk-url-2 = {http://dx.doi.org/10.1016/s0009-2614(00)00276-1}} + +@article{Stan_2015, + author = {Adrian Stan and Pina Romaniello and Santiago Rigamonti and Lucia Reining and J A Berger}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1088/1367-2630/17/9/093045}, + journal = {New J. Phys.}, + number = {9}, + pages = {093045}, + title = {Unphysical and physical solutions in many-body theories: from weak to strong correlation}, + volume = {17}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1088/1367-2630/17/9/093045}} + +@article{Stanton_1993, + author = {Stanton,John F. and Bartlett,Rodney J.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-09 22:07:59 +0100}, + doi = {10.1063/1.464746}, + journal = {J. Chem. Phys.}, + pages = {7029-7039}, + title = {The equation of motion coupled‐cluster method. 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Phys.}, + month = oct, + number = {1-3}, + pages = {39-49}, + title = {How Much Double Excitation Character Do the Lowest Excited States of Linear Polyenes Have?}, + volume = {329}, + year = {2006}, + bdsk-url-1 = {https://doi.org/10.1016/j.chemphys.2006.07.020}} + +@article{Stein_2009, + author = {Tamar Stein and Leeor Kronik and Roi Baer}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1021/ja8087482}, + journal = {J. Am. Chem. Soc.}, + pages = {2818}, + title = {Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory}, + volume = {131}, + year = {2009}, + bdsk-url-1 = {https://doi.org/10.1021/ja8087482}} + +@article{Stein_2014, + author = {Stein, Tamar and Henderson, Thomas M. and Scuseria, Gustavo E.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.4880819}, + file = {/home/antoinem/Zotero/storage/KI25I3H5/Stein et al. - 2014 - Seniority zero pair coupled cluster doubles theory.pdf}, + journal = {J. Chem. Phys.}, + pages = {214113}, + publisher = {{American Institute of Physics}}, + title = {Seniority Zero Pair Coupled Cluster Doubles Theory}, + volume = {140}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1063/1.4880819}} + +@article{Stiefel_1996, + author = {Stiefel, Edward I.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1021/bk-1996-0653.ch001}, + isbn = {0841216029}, + issn = {1947-5918}, + journal = {Trans. Metal Sulfur Chem.}, + month = {Nov}, + pages = {2--38}, + publisher = {American Chemical Society}, + title = {Transition Metal Sulfur Chemistry: Biological and Industrial Significance and Key Trends}, + url = {http://dx.doi.org/10.1021/bk-1996-0653.ch001}, + year = {1996}, + bdsk-url-1 = {http://dx.doi.org/10.1021/bk-1996-0653.ch001}} + +@article{Strinati_1980, + author = {Strinati, G. and Mattausch, H. 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Phys.}, + month = sep, + number = {10}, + pages = {4677-4683}, + title = {A Revised {{MRCI}}-Algorithm Coupled to an Effective Valence-Shell {{Hamiltonian}}. {{II}}. {{Application}} to the Valence Excitations of Butadiene}, + volume = {117}, + year = {2002}, + bdsk-url-1 = {https://doi.org/10.1063/1.1497678}} + +@article{Su_2011, + author = {Su, Peifeng and Wu, Jifang and Gu, Junjing and Wu, Wei and Shaik, Sason and Hiberty, Philippe C.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1021/ct100577v}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + month = jan, + number = {1}, + pages = {121-130}, + shorttitle = {Bonding {{Conundrums}} in the {{C}} {\textsubscript{2}} {{Molecule}}}, + title = {Bonding {{Conundrums}} in the {{C}} {\textsubscript{2}} {{Molecule}}: {{A Valence Bond Study}}}, + volume = {7}, + year = {2011}, + bdsk-url-1 = {https://doi.org/10.1021/ct100577v}} + +@article{Sundstrom_2014, + author = {Sundstrom, Eric J. and {Head-Gordon}, Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.4868120}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = mar, + number = {11}, + pages = {114103}, + title = {Non-Orthogonal Configuration Interaction for the Calculation of Multielectron Excited States}, + volume = {140}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1063/1.4868120}} + +@article{Surjan_2018, + abstract = {An algorithm is discussed to find boundary values to partial differential equations in the knowledge of the solution of that equation inside a part of the domain enclosed by the boundary. The method is used as a tool of analytic continuation to complement a method proposed recently (Mih\'alka and Surj\'an, in Phys Rev A 96:062106, 2017) for finding resummed values of divergent perturbation series.}, + author = {Surj\'an, P\'eter R. and Mih\'alka, Zsuzsanna \'E. and Szabados, \'Agnes}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1007/s00214-018-2372-3}, + file = {/Users/loos/Zotero/storage/URECICWT/Surj{\'a}n et al. - 2018 - The inverse boundary value problem application in.pdf}, + issn = {1432-881X, 1432-2234}, + journal = {Theor. Chem. Acc.}, + month = nov, + number = {11}, + shorttitle = {The Inverse Boundary Value Problem}, + title = {The Inverse Boundary Value Problem: Application in Many-Body Perturbation Theory}, + volume = {137}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1007/s00214-018-2372-3}} + +@book{SzaboBook, + address = {New York}, + author = {A. Szabo and N. S. 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Phys.}, + month = aug, + number = {3}, + pages = {1486-1501}, + shorttitle = {Time-dependent Coupled Cluster Approach}, + title = {Time-dependent Coupled Cluster Approach: {{Excitation}} Energy Calculation Using an Orthogonally Spin-adapted Formalism}, + volume = {85}, + year = {1986}, + bdsk-url-1 = {https://doi.org/10.1063/1.451241}} + +@article{Takano_2004, + author = {Takano, Shuro and Yamamoto, Satoshi and Saito, Shuji}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1016/j.jms.2004.01.003}, + issn = {0022-2852}, + journal = {J. Mol. 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Sci.}, + pages = {114}, + title = {Explicitly Correlated Electronic Structure Theory From R12/F12 Ansatze}, + volume = {2}, + year = {2012}, + bdsk-url-1 = {https://doi.org/10.1002/wcms.68}} + +@article{Tenno_2012b, + author = {S. Ten-no}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1007/s00214-011-1070-1}, + journal = {Theor. Chem. Acc.}, + pages = {1070}, + title = {Explicitly Correlated Wave Functions: Summary And Perspective}, + volume = {131}, + year = {2012}, + bdsk-url-1 = {https://doi.org/10.1007/s00214-011-1070-1}} + +@article{Tew_2007, + author = {D. P. Tew and W. Klopper and C. Neiss and C. Hattig}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1039/b617230j}, + journal = {Phys. Chem. Chem. Phys.}, + pages = {1921}, + title = {Quintuple-{{$\zeta$}} Quality Coupled-Cluster Correlation Energies With Triple-{{$\zeta$}} Basis Sets}, + volume = {9}, + year = {2007}, + bdsk-url-1 = {https://doi.org/10.1039/b617230j}} + +@article{Theophilou_1979, + abstract = {In this paper it is shown that the density can be used as the basic variable for calculating the properties of excited states. The correspondence is not between an eigenstate and its density, as is the case with the ground state, but between the subspace spanned by the number of lowest-energy eigenstates and the sum of their densities. An extension of the Hohenberg-Kohn-Sham theory for excited states has also been developed. The equations derived are similar in form to those for the ground-state density but the interpretation is different. 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Phys.}, + pages = {124113}, + title = {Hartree--Fock solutions as a quasidiabatic basis for nonorthogonal configuration interactions}, + volume = {131}, + year = {2009}, + bdsk-url-1 = {https://doi.org/10.1063/1.3236841}} + +@article{Tiago_2003, + author = {Tiago, Murilo L. and Northrup, John E. and Louie, Steven G.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + 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{Tognetti_2016, + author = {Tognetti, Vincent and Loos, Pierre-Fran{\c c}ois}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.4940919}, + file = {/Users/loos/Zotero/storage/B35RYULA/48.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = feb, + number = {5}, + pages = {054108}, + title = {Natural Occupation Numbers in Two-Electron Quantum Rings}, + volume = {144}, + year = {2016}, + bdsk-url-1 = {https://dx.doi.org/10.1063/1.4940919}} + +@article{Toulouse_2004, + author = {J. Toulouse and F. Colonna and A. Savin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1103/PhysRevA.70.062505}, + journal = {Phys. Rev. A}, + number = {6}, + pages = {062505}, + publisher = {APS}, + title = {Long-range--short-range separation of the electron-electron interaction in density-functional theory}, + volume = {70}, + year = {2004}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.70.062505}} + +@article{Toulouse_2007, + author = {Toulouse, Julien and Umrigar, C. J.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.2437215}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Feb}, + number = {8}, + pages = {084102}, + publisher = {AIP Publishing}, + title = {Optimization of quantum Monte Carlo wave functions by energy minimization}, + url = {http://dx.doi.org/10.1063/1.2437215}, + volume = {126}, + year = {2007}, + bdsk-url-1 = {http://dx.doi.org/10.1063/1.2437215}} + +@article{Toulouse_2008, + author = {Toulouse, Julien and Umrigar, C. J.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.2908237}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = may, + number = {17}, + pages = {174101}, + title = {Full Optimization of {{Jastrow}}\textendash{{Slater}} Wave Functions with Application to the First-Row Atoms and Homonuclear Diatomic Molecules}, + volume = {128}, + year = {2008}, + bdsk-url-1 = {https://doi.org/10.1063/1.2908237}} + +@article{Toulouse_2009, + author = {J. Toulouse and I. C. Gerber and G. Jansen and A. Savin and J. G. \'Angy\'an}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + journal = {Phys. Rev. Lett.}, + pages = {096404}, + title = {Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation}, + volume = {102}, + year = {2009}} + +@article{Toulouse_2011, + author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angy\'an}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + journal = {J. Chem. Phys.}, + pages = {084119}, + title = {Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions}, + volume = {135}, + year = {2011}} + +@article{Tozer_1998, + author = {Tozer, David J. and Handy, Nicholas C.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.477711}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = dec, + number = {23}, + pages = {10180-10189}, + shorttitle = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues}, + title = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues: {{Application}} to Excitation Energies and Static Polarizabilities}, + volume = {109}, + year = {1998}, + bdsk-url-1 = {https://doi.org/10.1063/1.477711}} + +@article{Tozer_1999, + author = {Tozer, David J. and Amos, Roger D. and Handy, Nicholas C. and Roos, Bjorn O. and {Serrano-ANDRES}, Luis}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1080/00268979909482888}, + issn = {0026-8976, 1362-3028}, + journal = {Mol. Phys.}, + month = oct, + number = {7}, + pages = {859-868}, + title = {Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds?}, + volume = {97}, + year = {1999}, + bdsk-url-1 = {https://doi.org/10.1080/00268979909482888}} + +@article{Tozer_2000, + author = {Tozer, David J. and Handy, Nicholas C.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1039/a910321j}, + file = {/Users/loos/Zotero/storage/TFJP3V8Z/Tozer and Handy - 2000 - On the determination of excitation energies using .pdf}, + issn = {14639076, 14639084}, + journal = {Phys. Chem. Chem. Phys.}, + number = {10}, + pages = {2117-2121}, + title = {On the Determination of Excitation Energies Using Density Functional Theory}, + volume = {2}, + year = {2000}, + bdsk-url-1 = {https://doi.org/10.1039/a910321j}} + +@article{Tozer_2003, + author = {Tozer, David J.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.1633756}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = dec, + number = {24}, + pages = {12697-12699}, + title = {Relationship between Long-Range Charge-Transfer Excitation Energy Error and Integer Discontinuity in {{Kohn}}\textendash{{Sham}} Theory}, + volume = {119}, + year = {2003}, + bdsk-url-1 = {https://doi.org/10.1063/1.1633756}} + +@article{Trail_2015, + author = {J. R. Trail and R. J. Needs}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.4907589}, + journal = {J. Chem. Phys.}, + number = {6}, + pages = {064110}, + title = {Correlated electron pseudopotentials for 3d-transition metals}, + url = {https://doi.org/10.1063/1.4907589}, + volume = {142}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1063/1.4907589}, + bdsk-url-2 = {http://dx.doi.org/10.1063/1.4907589}} + +@article{Troyer_2005, + author = {M. Troyer and U.-J. Wiese}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + journal = {Phys. Rev. Lett.}, + pages = {170201}, + volume = {94}, + year = {2005}} + +@article{Tubman_2016, + author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and Head-Gordon, Martin and Whaley, K. Birgitta}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.4955109}, + issn = {1089-7690}, + journal = {J. Chem. 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Sci.}, + month = apr, + number = {1989}, + pages = {20120045-20120045}, + title = {2 x 2 {{PT}}-Symmetric Matrices and Their Applications}, + volume = {371}, + year = {2013}, + bdsk-url-1 = {https://doi.org/10.1098/rsta.2012.0045}} + +@article{Wanko_2005, + author = {Wanko, M. and Hoffmann, M. and Strodel, P. and Koslowski, A. and Thiel, W. and Neese, F. and Frauenheim, T. and Elstner, M.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1021/jp0463060}, + issn = {1520-6106, 1520-5207}, + journal = {J. Phys. Chem. 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Theory Comput.}, + number = {11}, + pages = {4013--4018}, + title = {Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment}, + volume = {8}, + year = {2012}, + bdsk-url-1 = {http://dx.doi.org/10.1021/ct300591z}} + +@article{Watson_2013, + author = {Watson, Thomas J. and Lotrich, Victor F. and Szalay, Peter G. and Perera, Ajith and Bartlett, Rodney J.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1021/jp308634q}, + eprint = {http://dx.doi.org/10.1021/jp308634q}, + journal = {J. Phys. Chem. 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Phys.}, + month = aug, + number = {7}, + pages = {074103}, + shorttitle = {Restricted and Unrestricted Non-{{Hermitian Hartree}}-{{Fock}}}, + title = {Restricted and Unrestricted Non-{{Hermitian Hartree}}-{{Fock}}: {{Theory}}, Practical Considerations, and Applications to Metastable Molecular Anions}, + volume = {143}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1063/1.4928529}} + +@article{White_2015a, + author = {White, Alec F. and McCurdy, C. William and {Head-Gordon}, Martin}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.4928529}, + file = {/Users/loos/Zotero/storage/Z6Z5TR6K/White et al. - 2015 - Restricted and unrestricted non-Hermitian Hartree-.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = aug, + number = {7}, + pages = {074103}, + shorttitle = {Restricted and Unrestricted Non-{{Hermitian Hartree}}-{{Fock}}}, + title = {Restricted and Unrestricted Non-{{Hermitian Hartree}}-{{Fock}}: {{Theory}}, Practical Considerations, and Applications to Metastable Molecular Anions}, + volume = {143}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1063/1.4928529}} + +@article{Whitten_1969, + author = {Whitten, J. L. and Hackmeyer, Melvyn}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.1671985}, + issn = {1089-7690}, + journal = {J. Chem. Phys.}, + month = {Dec}, + number = {12}, + pages = {5584--5596}, + publisher = {AIP Publishing}, + title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. 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Effect of Basis Sets}, + volume = {106}, + year = 2002} + +@article{Wilhelm_2018, + author = {Wilhelm, Jan and Golze, Dorothea and Talirz, Leopold and Hutter, J{\"u}rg and Pignedoli, Carlo A.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1021/acs.jpclett.7b02740}, + eprint = {https://doi.org/10.1021/acs.jpclett.7b02740}, + journal = {The Journal of Physical Chemistry Letters}, + note = {PMID: 29280376}, + number = {2}, + pages = {306-312}, + title = {Toward GW Calculations on Thousands of Atoms}, + url = {https://doi.org/10.1021/acs.jpclett.7b02740}, + volume = {9}, + year = {2018}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.7b02740}} + +@article{Williams_1975, + author = {Williams, G.R.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1016/0009-2614(75)80039-X}, + issn = {00092614}, + journal = {Chem. Phys. Lett.}, + month = feb, + number = {3}, + pages = {495-497}, + title = {A Theoretical Study of the Excited States of the Nitroxyl Radical ({{HNO}}) via the Equations of Motion Method}, + volume = {30}, + year = {1975}, + bdsk-url-1 = {https://doi.org/10.1016/0009-2614(75)80039-X}} + +@article{Williamson_2002, + author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1103/PhysRevLett.89.196803}, + file = {/Users/loos/Zotero/storage/7PV4DECC/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + month = oct, + number = {19}, + pages = {196803}, + shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}}, + title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}}, + volume = {89}, + year = {2002}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}} + +@article{Williamson_2002a, + author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1103/PhysRevLett.89.196803}, + file = {/Users/loos/Zotero/storage/XMBEEF79/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + month = oct, + number = {19}, + pages = {196803}, + shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}}, + title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}}, + volume = {89}, + year = {2002}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}} + +@article{Winter_2013, + abstract = {In the present study a benchmark set of medium-sized and large aromatic organic molecules with 10--78 atoms is presented. For this test set 0--0 transition energies measured in supersonic jets are compared to those calculated with DFT and the B3LYP functional{,} ADC(2){,} CC2 and the spin-scaled CC2 variants SOS-CC2 and SCS-CC2. Geometries of the ground and excited states have been optimized with these methods in polarized triple zeta basis sets. Zero-point vibrational corrections have been calculated with the same methods and basis sets. In addition the energies have been corrected by single point calculations with a triple zeta basis augmented with diffuse functions{,} aug-cc-pVTZ. The deviations of the theoretical results from experimental electronic origins{,} which have all been measured in the gas phase with high-resolution techniques{,} were evaluated. The accuracy of SOS-CC2 is comparable to that of unscaled CC2{,} whereas ADC(2) has slightly larger errors. The lowest errors were found for SCS-CC2. All correlated wave function methods provide significantly better results than DFT with the B3LYP functional. The effects of the energy corrections from the augmented basis set and the method-consistent calculation of the zero-point vibrational corrections are small. With this benchmark set reliable reference data for 0--0 transition energies for larger organic chromophores are available that can be used to benchmark the accuracy of other quantum chemical methods such as new DFT functionals or semi-empirical methods for excitation energies and structures and thereby augments available benchmark sets augments present benchmark sets which include mainly smaller molec}, + author = {Winter, Nina O. C. and Graf, Nora K. and Leutwyler, Samuel and H\"attig, Christof}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1039/C2CP42694C}, + issue = {18}, + journal = {Phys. Chem. Chem. Phys.}, + pages = {6623-6630}, + publisher = {The Royal Society of Chemistry}, + title = {Benchmarks for 0--0 Transitions of Aromatic Organic Molecules: DFT/B3LYP{,} ADC(2){,} CC2{,} SOS-CC2 and SCS-CC2 Compared to High-resolution Gas-Phase Data}, + url = {http://dx.doi.org/10.1039/C2CP42694C}, + volume = {15}, + year = {2013}, + bdsk-url-1 = {http://dx.doi.org/10.1039/C2CP42694C}} + +@article{Witek_2003, + author = {Witek, Henryk A. and Nakano, Haruyuki and Hirao, Kimihiko}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1002/jcc.10311}, + issn = {0192-8651, 1096-987X}, + journal = {J. Comput. Chem.}, + month = sep, + number = {12}, + pages = {1390-1400}, + title = {Multireference Perturbation Theory with Optimized Partitioning. {{II}}. {{Applications}} to Molecular Systems}, + volume = {24}, + year = {2003}, + bdsk-url-1 = {https://doi.org/10.1002/jcc.10311}} + +@article{Woodcock_2002, + author = {Woodcock, H. Lee and Schaefer, Henry F. and Schreiner, Peter R.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1021/jp0212895}, + file = {/Users/loos/Zotero/storage/T47SGG9V/Woodcock et al. - 2002 - Problematic Energy Differences between Cumulenes a.pdf}, + issn = {1089-5639, 1520-5215}, + journal = {J. Phys. Chem. A}, + month = dec, + number = {49}, + pages = {11923-11931}, + shorttitle = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes}, + title = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes: {{Does This Point}} to a {{Systematic Improvement}} of {{Density Functional Theory}}?}, + volume = {106}, + year = {2002}, + bdsk-url-1 = {https://doi.org/10.1021/jp0212895}} + +@article{Wouters_2014, + author = {Wouters, Sebastian and Poelmans, Ward and Ayers, Paul W. and Van Neck, Dimitri}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1016/j.cpc.2014.01.019}, + issn = {00104655}, + journal = {Computer Physics Communications}, + month = jun, + number = {6}, + pages = {1501-1514}, + shorttitle = {{{CheMPS2}}}, + title = {{{CheMPS2}}: {{A}} Free Open-Source Spin-Adapted Implementation of the Density Matrix Renormalization Group for Ab Initio Quantum Chemistry}, + volume = {185}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1016/j.cpc.2014.01.019}} + +@article{Wu_2007, + author = {Wu, Z. J. and Wang, M. Y. and Su, Z. M.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1002/jcc.20603}, + issn = {1096-987X}, + journal = {J. Comput. Chem.}, + month = {Feb}, + number = {3}, + pages = {703--714}, + publisher = {Wiley-Blackwell}, + title = {Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)}, + url = {http://dx.doi.org/10.1002/jcc.20603}, + volume = {28}, + year = {2007}, + bdsk-url-1 = {http://dx.doi.org/10.1002/jcc.20603}} + +@article{Xiao_2016, + author = {Xiao, Suo and Li, Xiaopeng and Sun, Weiwei and Guan, Baoqin and Wang, Yong}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1016/j.cej.2016.05.068}, + issn = {1385-8947}, + journal = {Chem. Eng. 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We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.}, + author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1021/jz301935x}, + file = {/Users/loos/Zotero/storage/W3NS8BIA/Xu et al. - 2013 - Combined Self-Consistent-Field and Spin-Flip Tamm--.pdf}, + issn = {1948-7185}, + journal = {J. Phys. Chem. 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Chem.}, + keywords = {FN-DMC ⋅ barrier heights ⋅ H-transfer reactions ⋅ CCSD(T) ⋅ density functional theory}, + number = {11}, + pages = {798--806}, + title = {Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method}, + url = {http://dx.doi.org/10.1002/jcc.24750}, + volume = {38}, + year = {2017}, + bdsk-url-1 = {http://dx.doi.org/10.1002/jcc.24750}} + +@article{Zimmerman_2009, + author = {Zimmerman, Paul M. and Toulouse, Julien and Zhang, Zhiyong and Musgrave, Charles B. and Umrigar, C. J.}, + date-added = {2021-01-06 09:31:37 +0100}, + date-modified = {2021-01-06 09:31:38 +0100}, + doi = {10.1063/1.3220671}, + file = {/Users/loos/Zotero/storage/RAGHIL93/Zimmerman et al. - 2009 - Excited states of methylene from quantum Monte Car.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. 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Phys.}, + pages = {S91-S96}, + publisher = {{American Institute of Physics}}, + title = {Natural {{Orbitals}} and {{Geminals}} of the {{Beryllium Atom}}}, + volume = {43}, + year = {1965}, + bdsk-url-1 = {https://doi.org/10.1063/1.1701519}} + +@incollection{Surjan_2010, + address = {{Dordrecht}}, + author = {Surj{\'a}n, P{\'e}ter R. and Szabados, {\'A}gnes}, + booktitle = {Recent {{Progress}} in {{Coupled Cluster Methods}}: {{Theory}} and {{Applications}}}, + doi = {10.1007/978-90-481-2885-3_19}, + editor = {C{\'a}rsky, Petr and Paldus, Josef and Pittner, Jir{\'\i}}, + file = {/home/antoinem/Zotero/storage/W2VI6LTN/Surj{\'a}n and Szabados - 2010 - On The Coupled-Cluster Equations. Stability Analys.pdf}, + isbn = {978-90-481-2885-3}, + pages = {513--534}, + publisher = {{Springer Netherlands}}, + series = {Challenges and {{Advances}} in {{Computational Chemistry}} and {{Physics}}}, + title = {On {{The Coupled}}-{{Cluster Equations}}. {{Stability Analysis And Nonstandard Correction Schemes}}}, + year = {2010}, + bdsk-url-1 = {https://doi.org/10.1007/978-90-481-2885-3_19}} + +@article{Surjan_2012, + author = {Surj{\'a}n, P{\'e}ter R. and Szabados, {\'A}gnes and Jeszenszki, P{\'e}ter and Zoboki, Tam{\'a}s}, + doi = {10.1007/s10910-011-9849-9}, + file = {/home/antoinem/Zotero/storage/LJ85ETFC/Surj{\'a}n et al. - 2012 - Strongly orthogonal geminals size-extensive and v.pdf}, + journal = {J Math Chem}, + pages = {534--551}, + title = {Strongly Orthogonal Geminals: Size-Extensive and Variational Reference States}, + volume = {50}, + year = {2012}, + bdsk-url-1 = {https://doi.org/10.1007/s10910-011-9849-9}} + +@book{Szabo_1996, + address = {{Mineola, N.Y}}, + author = {Szabo, Attila and Ostlund, Neil S.}, + isbn = {978-0-486-69186-2}, + lccn = {QD462 .S95 1996}, + publisher = {{Dover Publications}}, + title = {Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory}, + year = {1996}} + +@article{Szalay_1995, + author = {Szalay, P{\'e}ter G. and Nooijen, Marcel and Bartlett, Rodney J.}, + doi = {10.1063/1.469641}, + file = {/home/antoinem/Zotero/storage/D8R228UG/1.html}, + journal = {J. Chem. Phys.}, + pages = {281--298}, + publisher = {{American Institute of Physics}}, + title = {Alternative Ans\"atze in Single Reference Coupled-cluster Theory. {{III}}. {{A}} Critical Analysis of Different Methods}, + volume = {103}, + year = {1995}, + bdsk-url-1 = {https://doi.org/10.1063/1.469641}} + +@article{Taube_2006, + author = {Taube, Andrew G. and Bartlett, Rodney J.}, + doi = {10.1002/qua.21198}, + file = {/home/antoinem/Zotero/storage/8TAJIR45/qua.html}, + journal = {Int. J. Quantum Chem.}, + pages = {3393--3401}, + title = {New Perspectives on Unitary Coupled-Cluster Theory}, + volume = {106}, + year = {2006}, + bdsk-url-1 = {https://doi.org/10.1002/qua.21198}} + +@article{Tecmer_2014, + author = {Tecmer, Pawe{\l} and Boguslawski, Katharina and Johnson, Paul A. and Limacher, Peter A. and Chan, Matthew and Verstraelen, Toon and Ayers, Paul W.}, + doi = {10.1021/jp502127v}, + file = {/home/antoinem/Zotero/storage/Q2XDCYBY/Tecmer et al. - 2014 - Assessing the Accuracy of New Geminal-Based Approa.pdf;/home/antoinem/Zotero/storage/GNPWKYBS/jp502127v.html}, + journal = {J. Phys. Chem. A}, + pages = {9058--9068}, + publisher = {{American Chemical Society}}, + title = {Assessing the {{Accuracy}} of {{New Geminal}}-{{Based Approaches}}}, + volume = {118}, + year = {2014}, + bdsk-url-1 = {https://doi.org/10.1021/jp502127v}} + +@article{Tecmer_2015, + author = {Tecmer, Pawe{\l} and Boguslawski, Katharina and Ayers, Paul W.}, + doi = {10.1039/C4CP05293E}, + file = {/home/antoinem/Zotero/storage/XPJR6GIB/unauth.html}, + journal = {Phys. Chem. Chem. Phys.}, + pages = {14427--14436}, + publisher = {{The Royal Society of Chemistry}}, + title = {Singlet Ground State Actinide Chemistry with Geminals}, + volume = {17}, + year = {2015}, + bdsk-url-1 = {https://doi.org/10.1039/C4CP05293E}} + +@article{Thouless_1960, + author = {Thouless, D. J.}, + doi = {10.1016/0029-5582(60)90048-1}, + file = {/home/antoinem/Zotero/storage/S3P8LGRT/0029558260900481.html}, + journal = {Nuc. Phys.}, + pages = {225--232}, + title = {Stability Conditions and Nuclear Rotations in the {{Hartree}}-{{Fock}} Theory}, + volume = {21}, + year = {1960}, + bdsk-url-1 = {https://doi.org/10.1016/0029-5582(60)90048-1}} + +@article{VanVoorhis_2000, + author = {Van Voorhis, Troy and {Head-Gordon}, Martin}, + doi = {10.1063/1.1319643}, + file = {/home/antoinem/Zotero/storage/23DME9B2/Van Voorhis and Head-Gordon - 2000 - Benchmark variational coupled cluster doubles resu.pdf;/home/antoinem/Zotero/storage/U3QHBK94/1.html}, + journal = {J. Chem. Phys.}, + pages = {8873--8879}, + publisher = {{American Institute of Physics}}, + title = {Benchmark Variational Coupled Cluster Doubles Results}, + volume = {113}, + year = {2000}, + bdsk-url-1 = {https://doi.org/10.1063/1.1319643}} + +@article{Veillard_1967, + author = {Veillard, A. and Clementi, E.}, + doi = {10.1007/BF01151915}, + file = {/home/antoinem/Zotero/storage/QINAFG45/Veillard and Clementi - 1967 - Complete multi-configuration self-consistent field.pdf}, + journal = {Theoret. Chim. Acta}, + pages = {133--143}, + title = {Complete Multi-Configuration Self-Consistent Field Theory}, + volume = {7}, + year = {1967}, + bdsk-url-1 = {https://doi.org/10.1007/BF01151915}} + +@article{Verschelde_1994, + author = {Verschelde, Jan and Cools, Ronald}, + doi = {10.1016/0377-0427(94)90329-8}, + file = {/home/antoinem/Zotero/storage/PVNJ4HY7/Verschelde and Cools - 1994 - Symmetric homotopy construction.pdf;/home/antoinem/Zotero/storage/QHP6VGMW/0377042794903298.html}, + journal = {J. Comp. App. Math.}, + pages = {575--592}, + title = {Symmetric Homotopy Construction}, + volume = {50}, + year = {1994}, + bdsk-url-1 = {https://doi.org/10.1016/0377-0427(94)90329-8}} + +@article{Weinhold_1967, + author = {Weinhold, Frank and Wilson, E. Bright}, + doi = {10.1063/1.1841109}, + file = {/home/antoinem/Zotero/storage/ZQGEKBXV/1.html}, + journal = {J. Chem. Phys.}, + pages = {2752--2758}, + publisher = {{American Institute of Physics}}, + title = {Reduced {{Density Matrices}} of {{Atoms}} and {{Molecules}}. {{I}}. {{The}} 2 {{Matrix}} of {{Double}}-{{Occupancy}}, {{Configuration}}-{{Interaction Wavefunctions}} for {{Singlet States}}}, + volume = {46}, + year = {1967}, + bdsk-url-1 = {https://doi.org/10.1063/1.1841109}} + +@article{Wick_1950, + author = {Wick, G. C.}, + doi = {10.1103/PhysRev.80.268}, + file = {/home/antoinem/Zotero/storage/4VNM94R4/PhysRev.80.html;/home/antoinem/Zotero/storage/QLKHYATG/PhysRev.80.html}, + ids = {Wick\_1950a}, + journal = {Phys. Rev.}, + pages = {268--272}, + publisher = {{American Physical Society}}, + title = {The {{Evaluation}} of the {{Collision Matrix}}}, + volume = {80}, + year = {1950}, + bdsk-url-1 = {https://doi.org/10.1103/PhysRev.80.268}} + +@article{Zivkovic_1978, + author = {{\v Z}ivkovi{\'c}, Tomislav P. and Monkhorst, Hendrik J.}, + doi = {10.1063/1.523761}, + file = {/home/antoinem/Zotero/storage/YZRH66CZ/1.html}, + journal = {J. Math. Phys.}, + pages = {1007--1022}, + publisher = {{American Institute of Physics}}, + title = {Analytic Connection between Configuration\textendash Interaction and Coupled-cluster Solutions}, + volume = {19}, + year = {1978}, + bdsk-url-1 = {https://doi.org/10.1063/1.523761}} + +@article{Olsen_1989, + abstract = {Using a split valence with diffuse and polarization functions full configuration interaction excitation energies, transition moments and polarizabilities have been calculated for CH+. Comparisons have been made with multiconfiguration linear response calculations for various active orbital spaces and the active orbital space that gives results close to the full configuration interaction limit has been established.}, + author = {Jeppe Olsen and Alfredo M.S{\'a}nchez {De Me{\'r}as} and Hans J{\o}rgen Aa. Jensen and Poul J{\o}rgensen}, + doi = {https://doi.org/10.1016/0009-2614(89)85373-4}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + number = {4}, + pages = {380-386}, + title = {Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations}, + url = {https://www.sciencedirect.com/science/article/pii/0009261489853734}, + volume = {154}, + year = {1989}, + bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/0009261489853734}, + bdsk-url-2 = {https://doi.org/10.1016/0009-2614(89)85373-4}} + +@article{Koch_1995, + abstract = {Excitation energies in the coupled cluster model hierarchy CCS, CC2, CCSD and CC3 have been calculated for Ne, BH and CH2 and compared with full configuration interaction (FCI) results. Single replacement dominated excitations are improved at each level in this hierarchy, with a decrease in the error compared to FCI of about a factor of three at each level. This decrease is in accordance with the fact that the single replacement dominated excitations in CCS, CC2, CCSD and CC3 are correct through respectively first, second and third order in the fluctuation potential. The improvement from CC2 to CCSD is due to the fact that CCSD gives a full coupled cluster treatment in the singles, doubles space. Double replacement dominated excitations can only be described at the CCSD and CC3 levels, and are correct through first and second order, respectively. The CC3 double replacement dominated excitations have similar quality as the single replacement dominated excitations in CC2. The scaling of CCS, CC2, CCSD and CC3 is N4, N5, N6 and N7, respectively, where N is the number of orbitals.}, + author = {Henrik Koch and Ove Christiansen and Poul J{\o}rgensen and Jeppe Olsen}, + doi = {https://doi.org/10.1016/0009-2614(95)00914-P}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + number = {1}, + pages = {75-82}, + title = {Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models}, + url = {https://www.sciencedirect.com/science/article/pii/000926149500914P}, + volume = {244}, + year = {1995}, + bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/000926149500914P}, + bdsk-url-2 = {https://doi.org/10.1016/0009-2614(95)00914-P}} + +@article{Carter-Fenk_2020, + author = {Carter-Fenk, Kevin and Herbert, John M.}, + date-modified = {2021-03-23 22:42:36 +0100}, + doi = {10.1021/acs.jctc.0c00502}, + journal = {J. Chem. Theory Comput.}, + number = {8}, + pages = {5067-5082}, + title = {State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions}, + volume = {16}, + year = {2020}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c00502}} + +@misc{Hait_2021, + archiveprefix = {arXiv}, + author = {Diptarka Hait and Martin Head-Gordon}, + eprint = {2103.04573}, + primaryclass = {physics.chem-ph}, + title = {Orbital Optimized Density Functional Theory for Electronic Excited States}, + year = {2021}} + +@article{Nowak_2019, + abstract = {We scrutinize the performance of different variants of equation of motion coupled cluster (EOM-CC) methods to predict electronic excitation energies and excited state potential energy surfaces in closed-shell actinide species. We focus our analysis on various recently presented pair coupled cluster doubles (pCCD) models [J. Chem. Phys.{,} 2016{,} 23{,} 234105 and J. Chem. Theory Comput.{,} 2019{,} 15{,} 18--24] and compare their performance to the conventional EOM-CCSD approach and to the completely renormalized EOM-CCSD with perturbative triples ansatz. Since the single-reference pCCD model allows us to efficiently describe static/nondynamic electron correlation{,} while dynamical electron correlation is accounted for a posteriori{,} the investigated pCCD-based methods represent a good compromise between accuracy and computational cost. Such a feature is particularly advantageous when modelling electronic structures of actinide-containing compounds with stretched bonds. Our work demonstrates that EOM-pCCD-based methods reliably predict electronic spectra of small actinide building blocks containing thorium{,} uranium{,} and protactinium atoms. Specifically{,} the standard errors in adiabatic and vertical excitation energies obtained by the conventional EOM-CCSD approach are reduced by a factor of 2 when employing the EOM-pCCD-LCCSD variant resulting in a mean error of 0.05 eV and a standard deviation of 0.25 eV.}, + author = {Nowak, Artur and Tecmer, Pawe{\l} and Boguslawski, Katharina}, + doi = {10.1039/C9CP03678D}, + issue = {35}, + journal = {Phys. Chem. Chem. Phys.}, + pages = {19039-19053}, + publisher = {The Royal Society of Chemistry}, + title = {Assessing the accuracy of simplified coupled cluster methods for electronic excited states in f0 actinide compounds}, + url = {http://dx.doi.org/10.1039/C9CP03678D}, + volume = {21}, + year = {2019}, + bdsk-url-1 = {http://dx.doi.org/10.1039/C9CP03678D}} + +@article{Kowalski_2001b, + abstract = {The recently developed equation-of-motion coupled-cluster (EOMCC) method with singles, doubles, and a selected set of triples defined through active orbitals (EOMCCSDt) is applied to the excited-state potential energy curves of the CH+ ion. The results are compared with the EOMCCSD (EOMCC singles and doubles), EOMCCSDT (EOMCC singles, doubles, and triples), and full configuration interaction results. It is demonstrated that the EOMCCSDt method provides the excited-state potentials of the EOMCCSDT quality and that the EOMCCSDt and EOMCCSDT methods restore the asymptotic degeneracy of excited states, which is broken by the EOMCCSD and other EOMCC doubles models.}, + author = {Karol Kowalski and Piotr Piecuch}, + date-modified = {2021-03-23 22:43:05 +0100}, + doi = {https://doi.org/10.1016/S0009-2614(01)01010-7}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + number = {1}, + pages = {237-246}, + title = {Excited-state potential energy curves of CH+: a comparison of the EOMCCSDt and full EOMCCSDT results}, + url = {https://www.sciencedirect.com/science/article/pii/S0009261401010107}, + volume = {347}, + year = {2001}, + bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/S0009261401010107}, + bdsk-url-2 = {https://doi.org/10.1016/S0009-2614(01)01010-7}} diff --git a/Manuscript/my_article.tex b/Manuscript/my_article.tex new file mode 100644 index 0000000..535065b --- /dev/null +++ b/Manuscript/my_article.tex @@ -0,0 +1,101 @@ +\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1} +\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,wrapfig,txfonts} +\usepackage[version=4]{mhchem} +%\usepackage{natbib} +%\bibliographystyle{achemso} + +\newcommand{\ie}{\textit{i.e.}} +\newcommand{\eg}{\textit{e.g.}} +\newcommand{\alert}[1]{\textcolor{red}{#1}} +\usepackage[normalem]{ulem} +\newcommand{\titou}[1]{\textcolor{red}{#1}} +\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}} +\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}} +\newcommand{\SI}{\textcolor{blue}{Supporting Information}} + +\newcommand{\mc}{\multicolumn} +\newcommand{\fnm}{\footnotemark} +\newcommand{\fnt}{\footnotetext} +\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}} +\newcommand{\QP}{\textsc{quantum package}} + +\newcommand{\hI}{\Hat{1}} +\newcommand{\hH}{\Hat{H}} + +\newcommand{\EHF}{E_\text{HF}} + +\usepackage[ + colorlinks=true, + citecolor=blue, + breaklinks=true + ]{hyperref} +\urlstyle{same} + +\begin{document} + +\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} + +\title{My Paper} + +\author{Firstname1 \surname{Surname1}} + \email{email1@irsamc.ups-tlse.fr} + \affiliation{\LCPQ} +\author{Firstname2 \surname{Surname2}} + \email{email2@irsamc.ups-tlse.fr} + \affiliation{\LCPQ} + +% Abstract +\begin{abstract} +% +%\bigskip +%\begin{center} +% \boxed{\includegraphics[width=0.4\linewidth]{TOC}} +%\end{center} +%\bigskip +\end{abstract} + +% Title +\maketitle + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\section{Introduction} +\label{sec:intro} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\section{Computational details} +\label{sec:compdet} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +We use {\QP}. \cite{Garniron_2019} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\section{Results and discussion} +\label{sec:res} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\section{Conclusion} +\label{sec:ccl} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{acknowledgements} +This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481). +\end{acknowledgements} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\section*{Supporting information available} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\section*{Data availability statement} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%The data that support the findings of this study are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\bibliography{my_article} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\end{document} diff --git a/Notebooks/.gitignore b/Notebooks/.gitignore new file mode 100644 index 0000000..f63b3e1 --- /dev/null +++ b/Notebooks/.gitignore @@ -0,0 +1,243 @@ +## Core latex/pdflatex auxiliary files: +*.aux +*.lof +*.log +*.lot +*.fls +*.out +*.toc +*.fmt +*.fot +*.cb +*.cb2 +.*.lb + +## Intermediate documents: +*.dvi +*.xdv +*-converted-to.* +# these rules might exclude image files for figures etc. +# *.ps +# *.eps +# *.pdf + +*.sw* +## Generated if empty string is given at "Please type another file name for output:" +.pdf + +## Bibliography auxiliary files (bibtex/biblatex/biber): +*.bbl +*.bcf +*.blg +*-blx.aux +*-blx.bib +*.run.xml + +## Build tool auxiliary files: +*.fdb_latexmk +*.synctex +*.synctex(busy) +*.synctex.gz +*.synctex.gz(busy) +*.pdfsync + +## Auxiliary and intermediate files from other packages: +# algorithms +*.alg +*.loa + +# achemso +acs-*.bib + +# amsthm +*.thm + +# beamer +*.nav +*.pre +*.snm +*.vrb + +# changes +*.soc + +# cprotect +*.cpt + +# elsarticle (documentclass of Elsevier journals) +*.spl + +# endnotes +*.ent + +# fixme +*.lox + +# feynmf/feynmp +*.mf +*.mp +*.t[1-9] +*.t[1-9][0-9] +*.tfm + +#(r)(e)ledmac/(r)(e)ledpar +*.end +*.?end +*.[1-9] +*.[1-9][0-9] +*.[1-9][0-9][0-9] +*.[1-9]R +*.[1-9][0-9]R +*.[1-9][0-9][0-9]R +*.eledsec[1-9] +*.eledsec[1-9]R +*.eledsec[1-9][0-9] +*.eledsec[1-9][0-9]R +*.eledsec[1-9][0-9][0-9] +*.eledsec[1-9][0-9][0-9]R + +# glossaries +*.acn +*.acr +*.glg +*.glo +*.gls +*.glsdefs + +# gnuplottex +*-gnuplottex-* + +# gregoriotex +*.gaux +*.gtex + +# htlatex +*.4ct +*.4tc +*.idv +*.lg +*.trc +*.xref + +# hyperref +*.brf + +# knitr +*-concordance.tex +# TODO Comment the next line if you want to keep your tikz graphics files +*.tikz +*-tikzDictionary + +# listings +*.lol + +# makeidx +*.idx +*.ilg +*.ind +*.ist + +# minitoc +*.maf +*.mlf +*.mlt +*.mtc[0-9]* +*.slf[0-9]* +*.slt[0-9]* +*.stc[0-9]* + +# minted +_minted* +*.pyg + +# morewrites +*.mw + +# nomencl +*.nlg +*.nlo +*.nls + +# pax +*.pax + +# pdfpcnotes +*.pdfpc + +# sagetex +*.sagetex.sage +*.sagetex.py +*.sagetex.scmd + +# scrwfile +*.wrt + +# sympy +*.sout +*.sympy +sympy-plots-for-*.tex/ + +# pdfcomment +*.upa +*.upb + +# pythontex +*.pytxcode +pythontex-files-*/ + +# thmtools +*.loe + +# TikZ & PGF +*.dpth +*.md5 +*.auxlock + +# todonotes +*.tdo + +# easy-todo +*.lod + +# xmpincl +*.xmpi + +# xindy +*.xdy + +# xypic precompiled matrices +*.xyc + +# endfloat +*.ttt +*.fff + +# Latexian +TSWLatexianTemp* + +## Editors: +# WinEdt +*.bak +*.sav + +# Texpad +.texpadtmp + +# Kile +*.backup + +# KBibTeX +*~[0-9]* + +# auto folder when using emacs and auctex +./auto/* +*.el + +# expex forward references with \gathertags +*-tags.tex + +# standalone packages +*.sta + +# generated if using elsarticle.cls +*.spl diff --git a/README.md b/README.md index e69de29..22f5dff 100644 --- a/README.md +++ b/README.md @@ -0,0 +1 @@ +This repository is a template for new projects.