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added some bibliography

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Manuscript/srDFT_SC.aux
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@ -16,8 +16,8 @@
\gdef\HyperFirstAtBeginDocument#1{#1} \gdef\HyperFirstAtBeginDocument#1{#1}
\providecommand\HyField@AuxAddToFields[1]{} \providecommand\HyField@AuxAddToFields[1]{}
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\citation{alex_thom,piotr} \citation{Thom-PRL-10,ScoTho-JCP-17,SpeNeuVigFraTho-JCP-18,DeuEmiShePie-PRL-17,DeuEmiMagShePie-JCP-18,DeuEmiYumShePie-JCP-19}
\citation{scuseria} \citation{QiuHenZhaScu-JCP-17,QiuHenZhaScu-JCP-18,GomHenScu-JCP-19}
\citation{BenErn-PhysRev-1969,WhiHac-JCP-1969,HurMalRan-1973,EvaDauMal-ChemPhys-83,Cim-JCP-1985,Cim-JCC-1987,IllRubRic-JCP-88,PovRubIll-TCA-92,BunCarRam-JCP-06,AbrSheDav-CPL-05,MusEngels-JCC-06,BytRue-CP-09,GinSceCaf-CJC-13,CafGinScemRam-JCTC-14,GinSceCaf-JCP-15,CafAplGinScem-arxiv-16,CafAplGinSce-JCP-16,SchEva-JCP-16,LiuHofJCTC-16,HolUmrSha-JCP-17,ShaHolJeaAlaUmr-JCTC-17,HolUmrSha-JCP-17,SchEva-JCTC-17,PerCle-JCP-17,OhtJun-JCP-17,Zim-JCP-17,LiOttHolShaUmr-JCP-2018,ChiHolOttUmrShaZim-JPCA-18,SceBenJacCafLoo-JCP-18,LooSceBloGarCafJac-JCTC-18,GarSceGinCaffLoo-JCP-18,SceGarCafLoo-JCTC-18,GarGinMalSce-JCP-16,LooBogSceCafJac-JCTC-19} \citation{BenErn-PhysRev-1969,WhiHac-JCP-1969,HurMalRan-1973,EvaDauMal-ChemPhys-83,Cim-JCP-1985,Cim-JCC-1987,IllRubRic-JCP-88,PovRubIll-TCA-92,BunCarRam-JCP-06,AbrSheDav-CPL-05,MusEngels-JCC-06,BytRue-CP-09,GinSceCaf-CJC-13,CafGinScemRam-JCTC-14,GinSceCaf-JCP-15,CafAplGinScem-arxiv-16,CafAplGinSce-JCP-16,SchEva-JCP-16,LiuHofJCTC-16,HolUmrSha-JCP-17,ShaHolJeaAlaUmr-JCTC-17,HolUmrSha-JCP-17,SchEva-JCTC-17,PerCle-JCP-17,OhtJun-JCP-17,Zim-JCP-17,LiOttHolShaUmr-JCP-2018,ChiHolOttUmrShaZim-JPCA-18,SceBenJacCafLoo-JCP-18,LooSceBloGarCafJac-JCTC-18,GarSceGinCaffLoo-JCP-18,SceGarCafLoo-JCTC-18,GarGinMalSce-JCP-16,LooBogSceCafJac-JCTC-19}
\newlabel{FirstPage}{{}{1}{}{section*.1}{}} \newlabel{FirstPage}{{}{1}{}{section*.1}{}}
\@writefile{toc}{\contentsline {title}{Mixing density functional theory and wave function theory for strong correlation: the best of both worlds}{1}{section*.2}} \@writefile{toc}{\contentsline {title}{Mixing density functional theory and wave function theory for strong correlation: the best of both worlds}{1}{section*.2}}
@ -29,6 +29,7 @@
\citation{GinPraFerAssSavTou-JCP-18} \citation{GinPraFerAssSavTou-JCP-18}
\citation{G2,excited} \citation{G2,excited}
\citation{kato} \citation{kato}
\citation{GinPraFerAssSavTou-JCP-18}
\@writefile{toc}{\contentsline {section}{\numberline {II}Theory}{2}{section*.4}} \@writefile{toc}{\contentsline {section}{\numberline {II}Theory}{2}{section*.4}}
\@writefile{toc}{\contentsline {subsection}{\numberline {A}Basic formal equations}{2}{section*.5}} \@writefile{toc}{\contentsline {subsection}{\numberline {A}Basic formal equations}{2}{section*.5}}
\newlabel{sec:basic}{{II\tmspace +\thinmuskip {.1667em}A}{2}{}{section*.5}{}} \newlabel{sec:basic}{{II\tmspace +\thinmuskip {.1667em}A}{2}{}{section*.5}{}}
@ -39,33 +40,37 @@
\newlabel{sec:wee}{{II\tmspace +\thinmuskip {.1667em}B}{2}{}{section*.6}{}} \newlabel{sec:wee}{{II\tmspace +\thinmuskip {.1667em}B}{2}{}{section*.6}{}}
\citation{GinPraFerAssSavTou-JCP-18} \citation{GinPraFerAssSavTou-JCP-18}
\citation{GinPraFerAssSavTou-JCP-18} \citation{GinPraFerAssSavTou-JCP-18}
\citation{GinPraFerAssSavTou-JCP-18}
\bibdata{srDFT_SCNotes,srDFT_SC} \bibdata{srDFT_SCNotes,srDFT_SC}
\bibcite{BenErn-PhysRev-1969}{{1}{1969}{{Bender\ and\ Davidson}}{{}}} \bibcite{Thom-PRL-10}{{1}{2010}{{Thom}}{{}}}
\bibcite{WhiHac-JCP-1969}{{2}{1969}{{Whitten\ and\ Hackmeyer}}{{}}} \bibcite{ScoTho-JCP-17}{{2}{2017}{{Scott\ and\ Thom}}{{}}}
\bibcite{HurMalRan-1973}{{3}{1973}{{Huron, Malrieu,\ and\ Rancurel}}{{}}} \bibcite{SpeNeuVigFraTho-JCP-18}{{3}{2018}{{Spencer\ \emph {et~al.}}}{{Spencer, Neufeld, Vigor, Franklin,\ and\ Thom}}}
\bibcite{EvaDauMal-ChemPhys-83}{{4}{1983}{{Evangelisti, Daudey,\ and\ Malrieu}}{{}}} \bibcite{DeuEmiShePie-PRL-17}{{4}{2017}{{Deustua, Shen,\ and\ Piecuch}}{{}}}
\bibcite{Cim-JCP-1985}{{5}{1985}{{Cimiraglia}}{{}}} \bibcite{DeuEmiMagShePie-JCP-18}{{5}{2018}{{Deustua\ \emph {et~al.}}}{{Deustua, Magoulas, Shen,\ and\ Piecuch}}}
\bibcite{Cim-JCC-1987}{{6}{1987}{{Cimiraglia\ and\ Persico}}{{}}} \bibcite{DeuEmiYumShePie-JCP-19}{{6}{2019}{{Deustua\ \emph {et~al.}}}{{Deustua, Yuwono, Shen,\ and\ Piecuch}}}
\bibcite{IllRubRic-JCP-88}{{7}{1988}{{Illas, Rubio,\ and\ Ricart}}{{}}} \bibcite{QiuHenZhaScu-JCP-17}{{7}{2017}{{Qiu\ \emph {et~al.}}}{{Qiu, Henderson, Zhao,\ and\ Scuseria}}}
\bibcite{PovRubIll-TCA-92}{{8}{1992}{{Povill, Rubio,\ and\ Illas}}{{}}} \bibcite{QiuHenZhaScu-JCP-18}{{8}{2018}{{Qiu\ \emph {et~al.}}}{{Qiu, Henderson, Zhao,\ and\ Scuseria}}}
\bibcite{BunCarRam-JCP-06}{{9}{2006}{{Bunge\ and\ Carb{\'o}-Dorca}}{{}}} \bibcite{GomHenScu-JCP-19}{{9}{2019}{{Gomez, Henderson,\ and\ Scuseria}}{{}}}
\bibcite{AbrSheDav-CPL-05}{{10}{2005}{{Abrams\ and\ Sherrill}}{{}}} \bibcite{BenErn-PhysRev-1969}{{10}{1969}{{Bender\ and\ Davidson}}{{}}}
\bibcite{MusEngels-JCC-06}{{11}{2006}{{Musch\ and\ Engels}}{{}}} \bibcite{WhiHac-JCP-1969}{{11}{1969}{{Whitten\ and\ Hackmeyer}}{{}}}
\bibcite{BytRue-CP-09}{{12}{2009}{{Bytautas\ and\ Ruedenberg}}{{}}} \bibcite{HurMalRan-1973}{{12}{1973}{{Huron, Malrieu,\ and\ Rancurel}}{{}}}
\bibcite{GinSceCaf-CJC-13}{{13}{2013}{{Giner, Scemama,\ and\ Caffarel}}{{}}} \bibcite{EvaDauMal-ChemPhys-83}{{13}{1983}{{Evangelisti, Daudey,\ and\ Malrieu}}{{}}}
\bibcite{CafGinScemRam-JCTC-14}{{14}{2014}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Giner, Scemama,\ and\ Ram{\'\i }rez-Sol{\'\i }s}}} \bibcite{Cim-JCP-1985}{{14}{1985}{{Cimiraglia}}{{}}}
\bibcite{GinSceCaf-JCP-15}{{15}{2015}{{Giner, Scemama,\ and\ Caffarel}}{{}}} \bibcite{Cim-JCC-1987}{{15}{1987}{{Cimiraglia\ and\ Persico}}{{}}}
\bibcite{CafAplGinScem-arxiv-16}{{16}{2016{}}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Applencourt, Giner,\ and\ Scemama}}} \bibcite{IllRubRic-JCP-88}{{16}{1988}{{Illas, Rubio,\ and\ Ricart}}{{}}}
\bibcite{CafAplGinSce-JCP-16}{{17}{2016{}}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Applencourt, Giner,\ and\ Scemama}}} \bibcite{PovRubIll-TCA-92}{{17}{1992}{{Povill, Rubio,\ and\ Illas}}{{}}}
\bibcite{SchEva-JCP-16}{{18}{2016}{{Schriber\ and\ Evangelista}}{{}}} \bibcite{BunCarRam-JCP-06}{{18}{2006}{{Bunge\ and\ Carb{\'o}-Dorca}}{{}}}
\bibcite{LiuHofJCTC-16}{{19}{2016}{{Liu\ and\ Hoffmann}}{{}}} \bibcite{AbrSheDav-CPL-05}{{19}{2005}{{Abrams\ and\ Sherrill}}{{}}}
\bibcite{HolUmrSha-JCP-17}{{20}{2017}{{Holmes, Umrigar,\ and\ Sharma}}{{}}} \bibcite{MusEngels-JCC-06}{{20}{2006}{{Musch\ and\ Engels}}{{}}}
\bibcite{ShaHolJeaAlaUmr-JCTC-17}{{21}{2017}{{Sharma\ \emph {et~al.}}}{{Sharma, Holmes, Jeanmairet, Alavi,\ and\ Umrigar}}} \bibcite{BytRue-CP-09}{{21}{2009}{{Bytautas\ and\ Ruedenberg}}{{}}}
\bibcite{SchEva-JCTC-17}{{22}{2017}{{Schriber\ and\ Evangelista}}{{}}} \bibcite{GinSceCaf-CJC-13}{{22}{2013}{{Giner, Scemama,\ and\ Caffarel}}{{}}}
\bibcite{PerCle-JCP-17}{{23}{2017}{{Per\ and\ Cleland}}{{}}} \bibcite{CafGinScemRam-JCTC-14}{{23}{2014}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Giner, Scemama,\ and\ Ram{\'\i }rez-Sol{\'\i }s}}}
\bibcite{OhtJun-JCP-17}{{24}{2017}{{Ohtsuka\ and\ ya~Hasegawa}}{{}}} \bibcite{GinSceCaf-JCP-15}{{24}{2015}{{Giner, Scemama,\ and\ Caffarel}}{{}}}
\bibcite{Zim-JCP-17}{{25}{2017}{{Zimmerman}}{{}}} \bibcite{CafAplGinScem-arxiv-16}{{25}{2016{}}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Applencourt, Giner,\ and\ Scemama}}}
\bibcite{CafAplGinSce-JCP-16}{{26}{2016{}}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Applencourt, Giner,\ and\ Scemama}}}
\bibcite{SchEva-JCP-16}{{27}{2016}{{Schriber\ and\ Evangelista}}{{}}}
\bibcite{LiuHofJCTC-16}{{28}{2016}{{Liu\ and\ Hoffmann}}{{}}}
\bibcite{HolUmrSha-JCP-17}{{29}{2017}{{Holmes, Umrigar,\ and\ Sharma}}{{}}}
\bibcite{ShaHolJeaAlaUmr-JCTC-17}{{30}{2017}{{Sharma\ \emph {et~al.}}}{{Sharma, Holmes, Jeanmairet, Alavi,\ and\ Umrigar}}}
\newlabel{eq:wbasis}{{6}{3}{}{equation.2.6}{}} \newlabel{eq:wbasis}{{6}{3}{}{equation.2.6}{}}
\newlabel{eq:fbasis}{{8}{3}{}{equation.2.8}{}} \newlabel{eq:fbasis}{{8}{3}{}{equation.2.8}{}}
\newlabel{eq:cbs_wbasis}{{10}{3}{}{equation.2.10}{}} \newlabel{eq:cbs_wbasis}{{10}{3}{}{equation.2.10}{}}
@ -78,15 +83,19 @@
\@writefile{toc}{\contentsline {subsubsection}{\numberline {2}Introduction of the effective spin-density}{3}{section*.10}} \@writefile{toc}{\contentsline {subsubsection}{\numberline {2}Introduction of the effective spin-density}{3}{section*.10}}
\@writefile{toc}{\contentsline {subsubsection}{\numberline {3}Requirement for $\Psi _{}^{\mathcal {B}}$ for size extensivity}{3}{section*.11}} \@writefile{toc}{\contentsline {subsubsection}{\numberline {3}Requirement for $\Psi _{}^{\mathcal {B}}$ for size extensivity}{3}{section*.11}}
\@writefile{toc}{\contentsline {section}{\numberline {III}Results}{3}{section*.12}} \@writefile{toc}{\contentsline {section}{\numberline {III}Results}{3}{section*.12}}
\bibcite{LiOttHolShaUmr-JCP-2018}{{26}{2018}{{Li\ \emph {et~al.}}}{{Li, Otten, Holmes, Sharma,\ and\ Umrigar}}} \bibcite{SchEva-JCTC-17}{{31}{2017}{{Schriber\ and\ Evangelista}}{{}}}
\bibcite{ChiHolOttUmrShaZim-JPCA-18}{{27}{2018}{{Chien\ \emph {et~al.}}}{{Chien, Holmes, Otten, Umrigar, Sharma,\ and\ Zimmerman}}} \bibcite{PerCle-JCP-17}{{32}{2017}{{Per\ and\ Cleland}}{{}}}
\bibcite{SceBenJacCafLoo-JCP-18}{{28}{2018{}}{{Scemama\ \emph {et~al.}}}{{Scemama, Benali, Jacquemin, Caffarel,\ and\ Loos}}} \bibcite{OhtJun-JCP-17}{{33}{2017}{{Ohtsuka\ and\ ya~Hasegawa}}{{}}}
\bibcite{LooSceBloGarCafJac-JCTC-18}{{29}{2018}{{Loos\ \emph {et~al.}}}{{Loos, Scemama, Blondel, Garniron, Caffarel,\ and\ Jacquemin}}} \bibcite{Zim-JCP-17}{{34}{2017}{{Zimmerman}}{{}}}
\bibcite{GarSceGinCaffLoo-JCP-18}{{30}{2018}{{Garniron\ \emph {et~al.}}}{{Garniron, Scemama, Giner, Caffarel,\ and\ Loos}}} \bibcite{LiOttHolShaUmr-JCP-2018}{{35}{2018}{{Li\ \emph {et~al.}}}{{Li, Otten, Holmes, Sharma,\ and\ Umrigar}}}
\bibcite{SceGarCafLoo-JCTC-18}{{31}{2018{}}{{Scemama\ \emph {et~al.}}}{{Scemama, Garniron, Caffarel,\ and\ Loos}}} \bibcite{ChiHolOttUmrShaZim-JPCA-18}{{36}{2018}{{Chien\ \emph {et~al.}}}{{Chien, Holmes, Otten, Umrigar, Sharma,\ and\ Zimmerman}}}
\bibcite{GarGinMalSce-JCP-16}{{32}{2017}{{Garniron\ \emph {et~al.}}}{{Garniron, Giner, Malrieu,\ and\ Scemama}}} \bibcite{SceBenJacCafLoo-JCP-18}{{37}{2018{}}{{Scemama\ \emph {et~al.}}}{{Scemama, Benali, Jacquemin, Caffarel,\ and\ Loos}}}
\bibcite{LooBogSceCafJac-JCTC-19}{{33}{2019}{{Loos\ \emph {et~al.}}}{{Loos, Boggio-Pasqua, Scemama, Caffarel,\ and\ Jacquemin}}} \bibcite{LooSceBloGarCafJac-JCTC-18}{{38}{2018}{{Loos\ \emph {et~al.}}}{{Loos, Scemama, Blondel, Garniron, Caffarel,\ and\ Jacquemin}}}
\bibcite{GinPraFerAssSavTou-JCP-18}{{34}{2018}{{Giner\ \emph {et~al.}}}{{Giner, Pradines, Fert\'e, Assaraf, Savin,\ and\ Toulouse}}} \bibcite{GarSceGinCaffLoo-JCP-18}{{39}{2018}{{Garniron\ \emph {et~al.}}}{{Garniron, Scemama, Giner, Caffarel,\ and\ Loos}}}
\bibcite{SceGarCafLoo-JCTC-18}{{40}{2018{}}{{Scemama\ \emph {et~al.}}}{{Scemama, Garniron, Caffarel,\ and\ Loos}}}
\bibcite{GarGinMalSce-JCP-16}{{41}{2017}{{Garniron\ \emph {et~al.}}}{{Garniron, Giner, Malrieu,\ and\ Scemama}}}
\bibcite{LooBogSceCafJac-JCTC-19}{{42}{2019}{{Loos\ \emph {et~al.}}}{{Loos, Boggio-Pasqua, Scemama, Caffarel,\ and\ Jacquemin}}}
\bibcite{GinPraFerAssSavTou-JCP-18}{{43}{2018}{{Giner\ \emph {et~al.}}}{{Giner, Pradines, Fert\'e, Assaraf, Savin,\ and\ Toulouse}}}
\bibstyle{aipnum4-1} \bibstyle{aipnum4-1}
\citation{REVTEX41Control} \citation{REVTEX41Control}
\citation{aip41Control} \citation{aip41Control}
@ -94,7 +103,7 @@
\newlabel{fig:N2_avdz}{{1}{4}{N$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.1}{}} \newlabel{fig:N2_avdz}{{1}{4}{N$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.1}{}}
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\newlabel{LastBibItem}{{34}{4}{}{figure.7}{}} \newlabel{LastBibItem}{{43}{4}{}{figure.7}{}}
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\newlabel{fig:F2_avdz}{{3}{5}{F$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.3}{}} \newlabel{fig:F2_avdz}{{3}{5}{F$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.3}{}}
\@writefile{lof}{\contentsline {figure}{\numberline {4}{\ignorespaces F$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. }}{6}{figure.4}} \@writefile{lof}{\contentsline {figure}{\numberline {4}{\ignorespaces F$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. }}{6}{figure.4}}

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@ -6,7 +6,7 @@
%Control: page (0) single %Control: page (0) single
%Control: year (1) truncated %Control: year (1) truncated
%Control: production of eprint (0) enabled %Control: production of eprint (0) enabled
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{http://arxiv.org/abs/https://doi.org/10.1063/1.4991020}
{https://doi.org/10.1063/1.4991020} \BibitemShut {NoStop}%
\bibitem [{\citenamefont {Qiu}\ \emph {et~al.}(2018)\citenamefont {Qiu},
\citenamefont {Henderson}, \citenamefont {Zhao},\ and\ \citenamefont
{Scuseria}}]{QiuHenZhaScu-JCP-18}%
\BibitemOpen
\bibfield {author} {\bibinfo {author} {\bibfnamefont {Y.}~\bibnamefont
{Qiu}}, \bibinfo {author} {\bibfnamefont {T.~M.}\ \bibnamefont {Henderson}},
\bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {Zhao}}, \ and\ \bibinfo
{author} {\bibfnamefont {G.~E.}\ \bibnamefont {Scuseria}},\ }\href {\doibase
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\bibitem [{\citenamefont {Gomez}, \citenamefont {Henderson},\ and\
\citenamefont {Scuseria}(2019)}]{GomHenScu-JCP-19}%
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\bibitem [{\citenamefont {Bender}\ and\ \citenamefont \bibitem [{\citenamefont {Bender}\ and\ \citenamefont
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126
Manuscript/srDFT_SC.bib
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@ -12476,3 +12476,129 @@
Year = {2019}, Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}} Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stochastic CC
@article{Thom-PRL-10,
title = {Stochastic Coupled Cluster Theory},
author = {Thom, Alex J. W.},
journal = {Phys. Rev. Lett.},
volume = {105},
issue = {26},
pages = {263004},
numpages = {4},
year = {2010},
month = {Dec},
publisher = {American Physical Society},
doi = {10.1103/PhysRevLett.105.263004},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.105.263004}
}
@article{ScoTho-JCP-17,
author = {Scott,Charles J. C. and Thom,Alex J. W. },
title = {Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion},
journal = {The Journal of Chemical Physics},
volume = {147},
number = {12},
pages = {124105},
year = {2017},
doi = {10.1063/1.4991795},
URL = {https://doi.org/10.1063/1.4991795},
eprint = {https://doi.org/10.1063/1.4991795}
}
@article{SpeNeuVigFraTho-JCP-18,
author = {Spencer,J. S. and Neufeld,V. A. and Vigor,W. A. and Franklin,R. S. T. and Thom,A. J. W. },
title = {Large scale parallelization in stochastic coupled cluster},
journal = {The Journal of Chemical Physics},
volume = {149},
number = {20},
pages = {204103},
year = {2018},
doi = {10.1063/1.5047420},
URL = {https://doi.org/10.1063/1.5047420},
eprint = {https://doi.org/10.1063/1.5047420}
}
%%%%%%%%%%%%%%%%%%%%%%% Piotr Piecuch
@article{DeuEmiShePie-PRL-17,
title = {Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions},
author = {Deustua, J. Emiliano and Shen, Jun and Piecuch, Piotr},
journal = {Phys. Rev. Lett.},
volume = {119},
issue = {22},
pages = {223003},
numpages = {5},
year = {2017},
month = {Nov},
publisher = {American Physical Society},
doi = {10.1103/PhysRevLett.119.223003},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.119.223003}
}
@article{DeuEmiMagShePie-JCP-18,
author = {Deustua,J. Emiliano and Magoulas,Ilias and Shen,Jun and Piecuch,Piotr },
title = {Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions},
journal = {The Journal of Chemical Physics},
volume = {149},
number = {15},
pages = {151101},
year = {2018},
doi = {10.1063/1.5055769},
URL = {https://doi.org/10.1063/1.5055769},
eprint = {https://doi.org/10.1063/1.5055769}
}
@article{DeuEmiYumShePie-JCP-19,
author = {Deustua,J. Emiliano and Yuwono,Stephen H. and Shen,Jun and Piecuch,Piotr },
title = {Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations},
journal = {The Journal of Chemical Physics},
volume = {150},
number = {11},
pages = {111101},
year = {2019},
doi = {10.1063/1.5090346},
URL = {https://doi.org/10.1063/1.5090346},
eprint = {https://doi.org/10.1063/1.5090346}
}
%%%%%%%%%%%%%%% Scuseria
@article{QiuHenZhaScu-JCP-17,
author = {Qiu,Yiheng and Henderson,Thomas M. and Zhao,Jinmo and Scuseria,Gustavo E. },
title = {Projected coupled cluster theory},
journal = {The Journal of Chemical Physics},
volume = {147},
number = {6},
pages = {064111},
year = {2017},
doi = {10.1063/1.4991020},
URL = {https://doi.org/10.1063/1.4991020},
eprint = {https://doi.org/10.1063/1.4991020}
}
@article{QiuHenZhaScu-JCP-18,
author = {Qiu,Yiheng and Henderson,Thomas M. and Zhao,Jinmo and Scuseria,Gustavo E. },
title = {Projected coupled cluster theory: Optimization of cluster amplitudes in the presence of symmetry projection},
journal = {The Journal of Chemical Physics},
volume = {149},
number = {16},
pages = {164108},
year = {2018},
doi = {10.1063/1.5053605},
URL = {https://doi.org/10.1063/1.5053605},
eprint = {https://doi.org/10.1063/1.5053605}
}
@article{GomHenScu-JCP-19,
author = {Gomez,John A. and Henderson,Thomas M. and Scuseria,Gustavo E. },
title = {Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations},
journal = {The Journal of Chemical Physics},
volume = {150},
number = {14},
pages = {144108},
year = {2019},
doi = {10.1063/1.5085314},
URL = {https://doi.org/10.1063/1.5085314},
eprint = {https://doi.org/10.1063/1.5085314}
}

69
Manuscript/srDFT_SC.blg
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@ -11,9 +11,6 @@ Reallocated singl_function (elt_size=4) to 100 items from 50.
Reallocated wiz_functions (elt_size=4) to 6000 items from 3000. Reallocated wiz_functions (elt_size=4) to 6000 items from 3000.
Database file #1: srDFT_SCNotes.bib Database file #1: srDFT_SCNotes.bib
Database file #2: srDFT_SC.bib Database file #2: srDFT_SC.bib
Warning--I didn't find a database entry for "alex_thom"
Warning--I didn't find a database entry for "piotr"
Warning--I didn't find a database entry for "scuseria"
Warning--I didn't find a database entry for "G2" Warning--I didn't find a database entry for "G2"
Warning--I didn't find a database entry for "excited" Warning--I didn't find a database entry for "excited"
Warning--I didn't find a database entry for "kato" Warning--I didn't find a database entry for "kato"
@ -30,45 +27,45 @@ Control: page (0) single
Control: year (1) truncated Control: year (1) truncated
Control: production of eprint (0) enabled Control: production of eprint (0) enabled
Warning--missing journal in CafAplGinScem-arxiv-16 Warning--missing journal in CafAplGinScem-arxiv-16
You've used 36 entries, You've used 45 entries,
5918 wiz_defined-function locations, 5918 wiz_defined-function locations,
1905 strings with 23259 characters, 1974 strings with 25513 characters,
and the built_in function-call counts, 36089 in all, are: and the built_in function-call counts, 46060 in all, are:
= -- 2279 = -- 2926
> -- 1181 > -- 1495
< -- 234 < -- 291
+ -- 369 + -- 466
- -- 308 - -- 387
* -- 5546 * -- 7130
:= -- 3713 := -- 4728
add.period$ -- 34 add.period$ -- 43
call.type$ -- 36 call.type$ -- 45
change.case$ -- 136 change.case$ -- 172
chr.to.int$ -- 34 chr.to.int$ -- 43
cite$ -- 37 cite$ -- 46
duplicate$ -- 3228 duplicate$ -- 4107
empty$ -- 2521 empty$ -- 3239
format.name$ -- 609 format.name$ -- 772
if$ -- 7111 if$ -- 9095
int.to.chr$ -- 3 int.to.chr$ -- 3
int.to.str$ -- 43 int.to.str$ -- 52
missing$ -- 438 missing$ -- 549
newline$ -- 154 newline$ -- 181
num.names$ -- 102 num.names$ -- 129
pop$ -- 1394 pop$ -- 1744
preamble$ -- 1 preamble$ -- 1
purify$ -- 170 purify$ -- 215
quote$ -- 0 quote$ -- 0
skip$ -- 1279 skip$ -- 1638
stack$ -- 0 stack$ -- 0
substring$ -- 908 substring$ -- 1196
swap$ -- 3145 swap$ -- 4017
text.length$ -- 110 text.length$ -- 140
text.prefix$ -- 0 text.prefix$ -- 0
top$ -- 10 top$ -- 10
type$ -- 496 type$ -- 625
warning$ -- 2 warning$ -- 2
while$ -- 135 while$ -- 171
width$ -- 0 width$ -- 0
write$ -- 323 write$ -- 402
(There were 8 warnings) (There were 5 warnings)

2
Manuscript/srDFT_SC.tex
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@ -264,7 +264,7 @@ preferably treated in a coupled-cluster (CC) fashion for the sake of compactness
The advantage of these approaches rely on the rather straightforward way to improve the level of accuracy, The advantage of these approaches rely on the rather straightforward way to improve the level of accuracy,
which consists in increasing the rank of the excitation operators used to generate the CC wave function. which consists in increasing the rank of the excitation operators used to generate the CC wave function.
Despite its appealing elegant simplicity, the computational cost of the CC methods increase drastically with the rank of the excitation Despite its appealing elegant simplicity, the computational cost of the CC methods increase drastically with the rank of the excitation
operators, even if promising alternative approaches have been proposed using stochastic techniques\cite{alex_thom,piotr} or symmetry-broken approaches\cite{scuseria}. operators, even if promising alternative approaches have been proposed using stochastic techniques\cite{Thom-PRL-10,ScoTho-JCP-17,SpeNeuVigFraTho-JCP-18,DeuEmiShePie-PRL-17,DeuEmiMagShePie-JCP-18,DeuEmiYumShePie-JCP-19} or symmetry-broken approaches\cite{QiuHenZhaScu-JCP-17,QiuHenZhaScu-JCP-18,GomHenScu-JCP-19}.
In the MR approaches, the zeroth order wave function consists in a linear combination of Slater determinants which are supposed to concentrate most of strong interactions and near degeneracies inherent in the structure of the Hamiltonian for a strongly correlated system. The usual approach to build such a zeroth-order wave function is to perform a complete active space self consistent field (CASSCF) whose variational property prevent any divergence, and which can provide extensive energies. Of course, the choice of the active space is rather a subtle art and the CASSCF results might strongly depend on the level of chemical/physical knowledge of the user. In the MR approaches, the zeroth order wave function consists in a linear combination of Slater determinants which are supposed to concentrate most of strong interactions and near degeneracies inherent in the structure of the Hamiltonian for a strongly correlated system. The usual approach to build such a zeroth-order wave function is to perform a complete active space self consistent field (CASSCF) whose variational property prevent any divergence, and which can provide extensive energies. Of course, the choice of the active space is rather a subtle art and the CASSCF results might strongly depend on the level of chemical/physical knowledge of the user.
On top of this zeroth-order wave function, weak correlation is introduced by the addition of other configurations through either configuration interaction (MRCI) or perturbation theory (MRPT) and even coupled cluster (MRCC), which have their strengths and weaknesses, On top of this zeroth-order wave function, weak correlation is introduced by the addition of other configurations through either configuration interaction (MRCI) or perturbation theory (MRPT) and even coupled cluster (MRCC), which have their strengths and weaknesses,
The advantage of MRCI approaches rely essentially in their simple linear parametrisation for the wave function together with the variational property of their energies, whose inherent drawback is the lack of size extensivity of their energies unless reaching the FCI limit. On the other hand, MRPT and MRCC can provide extensive energies but to the price of rather complicated formalisms, and these approaches might be subject to divergences and/or convergence problems due to the non linearity of the parametrisation for MRCC or a too poor choice of the zeroth-order Hamiltonian. The advantage of MRCI approaches rely essentially in their simple linear parametrisation for the wave function together with the variational property of their energies, whose inherent drawback is the lack of size extensivity of their energies unless reaching the FCI limit. On the other hand, MRPT and MRCC can provide extensive energies but to the price of rather complicated formalisms, and these approaches might be subject to divergences and/or convergence problems due to the non linearity of the parametrisation for MRCC or a too poor choice of the zeroth-order Hamiltonian.