added some bibliography
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@ -16,8 +16,8 @@
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\gdef\HyperFirstAtBeginDocument#1{#1}
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\providecommand\HyField@AuxAddToFields[1]{}
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\providecommand\HyField@AuxAddToCoFields[2]{}
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\citation{alex_thom,piotr}
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\citation{scuseria}
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\citation{Thom-PRL-10,ScoTho-JCP-17,SpeNeuVigFraTho-JCP-18,DeuEmiShePie-PRL-17,DeuEmiMagShePie-JCP-18,DeuEmiYumShePie-JCP-19}
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\citation{QiuHenZhaScu-JCP-17,QiuHenZhaScu-JCP-18,GomHenScu-JCP-19}
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\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}
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\newlabel{FirstPage}{{}{1}{}{section*.1}{}}
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\@writefile{toc}{\contentsline {title}{Mixing density functional theory and wave function theory for strong correlation: the best of both worlds}{1}{section*.2}}
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@ -29,6 +29,7 @@
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\citation{GinPraFerAssSavTou-JCP-18}
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\citation{G2,excited}
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\citation{kato}
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\citation{GinPraFerAssSavTou-JCP-18}
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\@writefile{toc}{\contentsline {section}{\numberline {II}Theory}{2}{section*.4}}
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\@writefile{toc}{\contentsline {subsection}{\numberline {A}Basic formal equations}{2}{section*.5}}
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\newlabel{sec:basic}{{II\tmspace +\thinmuskip {.1667em}A}{2}{}{section*.5}{}}
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@ -39,33 +40,37 @@
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\newlabel{sec:wee}{{II\tmspace +\thinmuskip {.1667em}B}{2}{}{section*.6}{}}
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\citation{GinPraFerAssSavTou-JCP-18}
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\citation{GinPraFerAssSavTou-JCP-18}
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\citation{GinPraFerAssSavTou-JCP-18}
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\bibdata{srDFT_SCNotes,srDFT_SC}
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\bibcite{BenErn-PhysRev-1969}{{1}{1969}{{Bender\ and\ Davidson}}{{}}}
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\bibcite{WhiHac-JCP-1969}{{2}{1969}{{Whitten\ and\ Hackmeyer}}{{}}}
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\bibcite{HurMalRan-1973}{{3}{1973}{{Huron, Malrieu,\ and\ Rancurel}}{{}}}
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\bibcite{EvaDauMal-ChemPhys-83}{{4}{1983}{{Evangelisti, Daudey,\ and\ Malrieu}}{{}}}
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\bibcite{Cim-JCP-1985}{{5}{1985}{{Cimiraglia}}{{}}}
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\bibcite{Cim-JCC-1987}{{6}{1987}{{Cimiraglia\ and\ Persico}}{{}}}
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\bibcite{IllRubRic-JCP-88}{{7}{1988}{{Illas, Rubio,\ and\ Ricart}}{{}}}
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\bibcite{PovRubIll-TCA-92}{{8}{1992}{{Povill, Rubio,\ and\ Illas}}{{}}}
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\bibcite{BunCarRam-JCP-06}{{9}{2006}{{Bunge\ and\ Carb{\'o}-Dorca}}{{}}}
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\bibcite{AbrSheDav-CPL-05}{{10}{2005}{{Abrams\ and\ Sherrill}}{{}}}
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\bibcite{MusEngels-JCC-06}{{11}{2006}{{Musch\ and\ Engels}}{{}}}
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\bibcite{BytRue-CP-09}{{12}{2009}{{Bytautas\ and\ Ruedenberg}}{{}}}
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\bibcite{GinSceCaf-CJC-13}{{13}{2013}{{Giner, Scemama,\ and\ Caffarel}}{{}}}
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\bibcite{CafGinScemRam-JCTC-14}{{14}{2014}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Giner, Scemama,\ and\ Ram{\'\i }rez-Sol{\'\i }s}}}
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\bibcite{GinSceCaf-JCP-15}{{15}{2015}{{Giner, Scemama,\ and\ Caffarel}}{{}}}
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\bibcite{CafAplGinScem-arxiv-16}{{16}{2016{}}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Applencourt, Giner,\ and\ Scemama}}}
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\bibcite{CafAplGinSce-JCP-16}{{17}{2016{}}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Applencourt, Giner,\ and\ Scemama}}}
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\bibcite{SchEva-JCP-16}{{18}{2016}{{Schriber\ and\ Evangelista}}{{}}}
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\bibcite{LiuHofJCTC-16}{{19}{2016}{{Liu\ and\ Hoffmann}}{{}}}
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\bibcite{HolUmrSha-JCP-17}{{20}{2017}{{Holmes, Umrigar,\ and\ Sharma}}{{}}}
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\bibcite{ShaHolJeaAlaUmr-JCTC-17}{{21}{2017}{{Sharma\ \emph {et~al.}}}{{Sharma, Holmes, Jeanmairet, Alavi,\ and\ Umrigar}}}
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\bibcite{SchEva-JCTC-17}{{22}{2017}{{Schriber\ and\ Evangelista}}{{}}}
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\bibcite{PerCle-JCP-17}{{23}{2017}{{Per\ and\ Cleland}}{{}}}
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\bibcite{OhtJun-JCP-17}{{24}{2017}{{Ohtsuka\ and\ ya~Hasegawa}}{{}}}
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\bibcite{Zim-JCP-17}{{25}{2017}{{Zimmerman}}{{}}}
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\bibcite{Thom-PRL-10}{{1}{2010}{{Thom}}{{}}}
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\bibcite{ScoTho-JCP-17}{{2}{2017}{{Scott\ and\ Thom}}{{}}}
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\bibcite{SpeNeuVigFraTho-JCP-18}{{3}{2018}{{Spencer\ \emph {et~al.}}}{{Spencer, Neufeld, Vigor, Franklin,\ and\ Thom}}}
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\bibcite{DeuEmiShePie-PRL-17}{{4}{2017}{{Deustua, Shen,\ and\ Piecuch}}{{}}}
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\bibcite{DeuEmiMagShePie-JCP-18}{{5}{2018}{{Deustua\ \emph {et~al.}}}{{Deustua, Magoulas, Shen,\ and\ Piecuch}}}
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\bibcite{DeuEmiYumShePie-JCP-19}{{6}{2019}{{Deustua\ \emph {et~al.}}}{{Deustua, Yuwono, Shen,\ and\ Piecuch}}}
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\bibcite{QiuHenZhaScu-JCP-17}{{7}{2017}{{Qiu\ \emph {et~al.}}}{{Qiu, Henderson, Zhao,\ and\ Scuseria}}}
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\bibcite{QiuHenZhaScu-JCP-18}{{8}{2018}{{Qiu\ \emph {et~al.}}}{{Qiu, Henderson, Zhao,\ and\ Scuseria}}}
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\bibcite{GomHenScu-JCP-19}{{9}{2019}{{Gomez, Henderson,\ and\ Scuseria}}{{}}}
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\bibcite{BenErn-PhysRev-1969}{{10}{1969}{{Bender\ and\ Davidson}}{{}}}
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\bibcite{WhiHac-JCP-1969}{{11}{1969}{{Whitten\ and\ Hackmeyer}}{{}}}
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\bibcite{HurMalRan-1973}{{12}{1973}{{Huron, Malrieu,\ and\ Rancurel}}{{}}}
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\bibcite{EvaDauMal-ChemPhys-83}{{13}{1983}{{Evangelisti, Daudey,\ and\ Malrieu}}{{}}}
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\bibcite{Cim-JCP-1985}{{14}{1985}{{Cimiraglia}}{{}}}
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\bibcite{Cim-JCC-1987}{{15}{1987}{{Cimiraglia\ and\ Persico}}{{}}}
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\bibcite{IllRubRic-JCP-88}{{16}{1988}{{Illas, Rubio,\ and\ Ricart}}{{}}}
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\bibcite{PovRubIll-TCA-92}{{17}{1992}{{Povill, Rubio,\ and\ Illas}}{{}}}
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\bibcite{BunCarRam-JCP-06}{{18}{2006}{{Bunge\ and\ Carb{\'o}-Dorca}}{{}}}
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\bibcite{AbrSheDav-CPL-05}{{19}{2005}{{Abrams\ and\ Sherrill}}{{}}}
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\bibcite{MusEngels-JCC-06}{{20}{2006}{{Musch\ and\ Engels}}{{}}}
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\bibcite{BytRue-CP-09}{{21}{2009}{{Bytautas\ and\ Ruedenberg}}{{}}}
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\bibcite{GinSceCaf-CJC-13}{{22}{2013}{{Giner, Scemama,\ and\ Caffarel}}{{}}}
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\bibcite{CafGinScemRam-JCTC-14}{{23}{2014}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Giner, Scemama,\ and\ Ram{\'\i }rez-Sol{\'\i }s}}}
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\bibcite{GinSceCaf-JCP-15}{{24}{2015}{{Giner, Scemama,\ and\ Caffarel}}{{}}}
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\bibcite{CafAplGinScem-arxiv-16}{{25}{2016{}}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Applencourt, Giner,\ and\ Scemama}}}
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\bibcite{CafAplGinSce-JCP-16}{{26}{2016{}}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Applencourt, Giner,\ and\ Scemama}}}
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\bibcite{SchEva-JCP-16}{{27}{2016}{{Schriber\ and\ Evangelista}}{{}}}
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\bibcite{LiuHofJCTC-16}{{28}{2016}{{Liu\ and\ Hoffmann}}{{}}}
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\bibcite{HolUmrSha-JCP-17}{{29}{2017}{{Holmes, Umrigar,\ and\ Sharma}}{{}}}
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\bibcite{ShaHolJeaAlaUmr-JCTC-17}{{30}{2017}{{Sharma\ \emph {et~al.}}}{{Sharma, Holmes, Jeanmairet, Alavi,\ and\ Umrigar}}}
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\newlabel{eq:wbasis}{{6}{3}{}{equation.2.6}{}}
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\newlabel{eq:fbasis}{{8}{3}{}{equation.2.8}{}}
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\newlabel{eq:cbs_wbasis}{{10}{3}{}{equation.2.10}{}}
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@ -78,15 +83,19 @@
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\@writefile{toc}{\contentsline {subsubsection}{\numberline {2}Introduction of the effective spin-density}{3}{section*.10}}
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\@writefile{toc}{\contentsline {subsubsection}{\numberline {3}Requirement for $\Psi _{}^{\mathcal {B}}$ for size extensivity}{3}{section*.11}}
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\@writefile{toc}{\contentsline {section}{\numberline {III}Results}{3}{section*.12}}
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\bibcite{LiOttHolShaUmr-JCP-2018}{{26}{2018}{{Li\ \emph {et~al.}}}{{Li, Otten, Holmes, Sharma,\ and\ Umrigar}}}
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\bibcite{ChiHolOttUmrShaZim-JPCA-18}{{27}{2018}{{Chien\ \emph {et~al.}}}{{Chien, Holmes, Otten, Umrigar, Sharma,\ and\ Zimmerman}}}
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\bibcite{SceBenJacCafLoo-JCP-18}{{28}{2018{}}{{Scemama\ \emph {et~al.}}}{{Scemama, Benali, Jacquemin, Caffarel,\ and\ Loos}}}
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\bibcite{LooSceBloGarCafJac-JCTC-18}{{29}{2018}{{Loos\ \emph {et~al.}}}{{Loos, Scemama, Blondel, Garniron, Caffarel,\ and\ Jacquemin}}}
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\bibcite{GarSceGinCaffLoo-JCP-18}{{30}{2018}{{Garniron\ \emph {et~al.}}}{{Garniron, Scemama, Giner, Caffarel,\ and\ Loos}}}
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\bibcite{SceGarCafLoo-JCTC-18}{{31}{2018{}}{{Scemama\ \emph {et~al.}}}{{Scemama, Garniron, Caffarel,\ and\ Loos}}}
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\bibcite{GarGinMalSce-JCP-16}{{32}{2017}{{Garniron\ \emph {et~al.}}}{{Garniron, Giner, Malrieu,\ and\ Scemama}}}
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\bibcite{LooBogSceCafJac-JCTC-19}{{33}{2019}{{Loos\ \emph {et~al.}}}{{Loos, Boggio-Pasqua, Scemama, Caffarel,\ and\ Jacquemin}}}
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\bibcite{GinPraFerAssSavTou-JCP-18}{{34}{2018}{{Giner\ \emph {et~al.}}}{{Giner, Pradines, Fert\'e, Assaraf, Savin,\ and\ Toulouse}}}
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\bibcite{SchEva-JCTC-17}{{31}{2017}{{Schriber\ and\ Evangelista}}{{}}}
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\bibcite{PerCle-JCP-17}{{32}{2017}{{Per\ and\ Cleland}}{{}}}
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\bibcite{OhtJun-JCP-17}{{33}{2017}{{Ohtsuka\ and\ ya~Hasegawa}}{{}}}
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\bibcite{Zim-JCP-17}{{34}{2017}{{Zimmerman}}{{}}}
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\bibcite{LiOttHolShaUmr-JCP-2018}{{35}{2018}{{Li\ \emph {et~al.}}}{{Li, Otten, Holmes, Sharma,\ and\ Umrigar}}}
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\bibcite{ChiHolOttUmrShaZim-JPCA-18}{{36}{2018}{{Chien\ \emph {et~al.}}}{{Chien, Holmes, Otten, Umrigar, Sharma,\ and\ Zimmerman}}}
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\bibcite{SceBenJacCafLoo-JCP-18}{{37}{2018{}}{{Scemama\ \emph {et~al.}}}{{Scemama, Benali, Jacquemin, Caffarel,\ and\ Loos}}}
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\bibcite{LooSceBloGarCafJac-JCTC-18}{{38}{2018}{{Loos\ \emph {et~al.}}}{{Loos, Scemama, Blondel, Garniron, Caffarel,\ and\ Jacquemin}}}
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\bibcite{GarSceGinCaffLoo-JCP-18}{{39}{2018}{{Garniron\ \emph {et~al.}}}{{Garniron, Scemama, Giner, Caffarel,\ and\ Loos}}}
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\bibcite{SceGarCafLoo-JCTC-18}{{40}{2018{}}{{Scemama\ \emph {et~al.}}}{{Scemama, Garniron, Caffarel,\ and\ Loos}}}
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\bibcite{GarGinMalSce-JCP-16}{{41}{2017}{{Garniron\ \emph {et~al.}}}{{Garniron, Giner, Malrieu,\ and\ Scemama}}}
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\bibcite{LooBogSceCafJac-JCTC-19}{{42}{2019}{{Loos\ \emph {et~al.}}}{{Loos, Boggio-Pasqua, Scemama, Caffarel,\ and\ Jacquemin}}}
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\bibcite{GinPraFerAssSavTou-JCP-18}{{43}{2018}{{Giner\ \emph {et~al.}}}{{Giner, Pradines, Fert\'e, Assaraf, Savin,\ and\ Toulouse}}}
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\bibstyle{aipnum4-1}
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\citation{REVTEX41Control}
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\citation{aip41Control}
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@ -94,7 +103,7 @@
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\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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\@writefile{lof}{\contentsline {figure}{\numberline {2}{\ignorespaces N$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. }}{4}{figure.2}}
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\newlabel{fig:N2_avtz}{{2}{4}{N$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.2}{}}
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\newlabel{LastBibItem}{{34}{4}{}{figure.7}{}}
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\newlabel{LastBibItem}{{43}{4}{}{figure.7}{}}
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\@writefile{lof}{\contentsline {figure}{\numberline {3}{\ignorespaces F$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. }}{5}{figure.3}}
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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}{}}
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\@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 @@
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%Control: page (0) single
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%Control: year (1) truncated
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%Control: production of eprint (0) enabled
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\begin{thebibliography}{34}%
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\begin{thebibliography}{43}%
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\makeatletter
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\providecommand \@ifxundefined [1]{%
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\@ifx{#1\undefined}
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@ -50,6 +50,109 @@
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\providecommand \BibitemShut [1]{\csname bibitem#1\endcsname}%
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\let\auto@bib@innerbib\@empty
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%</preamble>
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\bibitem [{\citenamefont {Thom}(2010)}]{Thom-PRL-10}%
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\BibitemOpen
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\bibfield {author} {\bibinfo {author} {\bibfnamefont {A.~J.~W.}\
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\bibnamefont {Thom}},\ }\href {\doibase 10.1103/PhysRevLett.105.263004}
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{\bibfield {journal} {\bibinfo {journal} {Phys. Rev. Lett.}\ }\textbf
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{\bibinfo {volume} {105}},\ \bibinfo {pages} {263004} (\bibinfo {year}
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{2010})}\BibitemShut {NoStop}%
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\bibitem [{\citenamefont {Scott}\ and\ \citenamefont
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{Thom}(2017)}]{ScoTho-JCP-17}%
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\BibitemOpen
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\bibfield {author} {\bibinfo {author} {\bibfnamefont {C.~J.~C.}\
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\bibnamefont {Scott}}\ and\ \bibinfo {author} {\bibfnamefont {A.~J.~W.}\
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\bibnamefont {Thom}},\ }\href {\doibase 10.1063/1.4991795} {\bibfield
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{journal} {\bibinfo {journal} {The Journal of Chemical Physics}\ }\textbf
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{\bibinfo {volume} {147}},\ \bibinfo {pages} {124105} (\bibinfo {year}
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{2017})},\ \Eprint {http://arxiv.org/abs/https://doi.org/10.1063/1.4991795}
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{https://doi.org/10.1063/1.4991795} \BibitemShut {NoStop}%
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\bibitem [{\citenamefont {Spencer}\ \emph {et~al.}(2018)\citenamefont
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{Spencer}, \citenamefont {Neufeld}, \citenamefont {Vigor}, \citenamefont
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{Franklin},\ and\ \citenamefont {Thom}}]{SpeNeuVigFraTho-JCP-18}%
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\BibitemOpen
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\bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~S.}\ \bibnamefont
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{Spencer}}, \bibinfo {author} {\bibfnamefont {V.~A.}\ \bibnamefont
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{Neufeld}}, \bibinfo {author} {\bibfnamefont {W.~A.}\ \bibnamefont {Vigor}},
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\bibinfo {author} {\bibfnamefont {R.~S.~T.}\ \bibnamefont {Franklin}}, \ and\
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\bibinfo {author} {\bibfnamefont {A.~J.~W.}\ \bibnamefont {Thom}},\ }\href
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{\doibase 10.1063/1.5047420} {\bibfield {journal} {\bibinfo {journal} {The
|
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Journal of Chemical Physics}\ }\textbf {\bibinfo {volume} {149}},\ \bibinfo
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{pages} {204103} (\bibinfo {year} {2018})},\ \Eprint
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{http://arxiv.org/abs/https://doi.org/10.1063/1.5047420}
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{https://doi.org/10.1063/1.5047420} \BibitemShut {NoStop}%
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\bibitem [{\citenamefont {Deustua}, \citenamefont {Shen},\ and\ \citenamefont
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{Piecuch}(2017)}]{DeuEmiShePie-PRL-17}%
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\BibitemOpen
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\bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~E.}\ \bibnamefont
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{Deustua}}, \bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {Shen}}, \
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and\ \bibinfo {author} {\bibfnamefont {P.}~\bibnamefont {Piecuch}},\ }\href
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{\doibase 10.1103/PhysRevLett.119.223003} {\bibfield {journal} {\bibinfo
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{journal} {Phys. Rev. Lett.}\ }\textbf {\bibinfo {volume} {119}},\ \bibinfo
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{pages} {223003} (\bibinfo {year} {2017})}\BibitemShut {NoStop}%
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\bibitem [{\citenamefont {Deustua}\ \emph {et~al.}(2018)\citenamefont
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{Deustua}, \citenamefont {Magoulas}, \citenamefont {Shen},\ and\
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\citenamefont {Piecuch}}]{DeuEmiMagShePie-JCP-18}%
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\BibitemOpen
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\bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~E.}\ \bibnamefont
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{Deustua}}, \bibinfo {author} {\bibfnamefont {I.}~\bibnamefont {Magoulas}},
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\bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {Shen}}, \ and\ \bibinfo
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{author} {\bibfnamefont {P.}~\bibnamefont {Piecuch}},\ }\href {\doibase
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10.1063/1.5055769} {\bibfield {journal} {\bibinfo {journal} {The Journal of
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Chemical Physics}\ }\textbf {\bibinfo {volume} {149}},\ \bibinfo {pages}
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{151101} (\bibinfo {year} {2018})},\ \Eprint
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{http://arxiv.org/abs/https://doi.org/10.1063/1.5055769}
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{https://doi.org/10.1063/1.5055769} \BibitemShut {NoStop}%
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\bibitem [{\citenamefont {Deustua}\ \emph {et~al.}(2019)\citenamefont
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{Deustua}, \citenamefont {Yuwono}, \citenamefont {Shen},\ and\ \citenamefont
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{Piecuch}}]{DeuEmiYumShePie-JCP-19}%
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\BibitemOpen
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\bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~E.}\ \bibnamefont
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{Deustua}}, \bibinfo {author} {\bibfnamefont {S.~H.}\ \bibnamefont {Yuwono}},
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\bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {Shen}}, \ and\ \bibinfo
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{author} {\bibfnamefont {P.}~\bibnamefont {Piecuch}},\ }\href {\doibase
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10.1063/1.5090346} {\bibfield {journal} {\bibinfo {journal} {The Journal of
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Chemical Physics}\ }\textbf {\bibinfo {volume} {150}},\ \bibinfo {pages}
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{111101} (\bibinfo {year} {2019})},\ \Eprint
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{http://arxiv.org/abs/https://doi.org/10.1063/1.5090346}
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{https://doi.org/10.1063/1.5090346} \BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Qiu}\ \emph {et~al.}(2017)\citenamefont {Qiu},
|
||||
\citenamefont {Henderson}, \citenamefont {Zhao},\ and\ \citenamefont
|
||||
{Scuseria}}]{QiuHenZhaScu-JCP-17}%
|
||||
\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
|
||||
10.1063/1.4991020} {\bibfield {journal} {\bibinfo {journal} {The Journal of
|
||||
Chemical Physics}\ }\textbf {\bibinfo {volume} {147}},\ \bibinfo {pages}
|
||||
{064111} (\bibinfo {year} {2017})},\ \Eprint
|
||||
{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
|
||||
10.1063/1.5053605} {\bibfield {journal} {\bibinfo {journal} {The Journal of
|
||||
Chemical Physics}\ }\textbf {\bibinfo {volume} {149}},\ \bibinfo {pages}
|
||||
{164108} (\bibinfo {year} {2018})},\ \Eprint
|
||||
{http://arxiv.org/abs/https://doi.org/10.1063/1.5053605}
|
||||
{https://doi.org/10.1063/1.5053605} \BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Gomez}, \citenamefont {Henderson},\ and\
|
||||
\citenamefont {Scuseria}(2019)}]{GomHenScu-JCP-19}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~A.}\ \bibnamefont
|
||||
{Gomez}}, \bibinfo {author} {\bibfnamefont {T.~M.}\ \bibnamefont
|
||||
{Henderson}}, \ and\ \bibinfo {author} {\bibfnamefont {G.~E.}\ \bibnamefont
|
||||
{Scuseria}},\ }\href {\doibase 10.1063/1.5085314} {\bibfield {journal}
|
||||
{\bibinfo {journal} {The Journal of Chemical Physics}\ }\textbf {\bibinfo
|
||||
{volume} {150}},\ \bibinfo {pages} {144108} (\bibinfo {year} {2019})},\
|
||||
\Eprint {http://arxiv.org/abs/https://doi.org/10.1063/1.5085314}
|
||||
{https://doi.org/10.1063/1.5085314} \BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Bender}\ and\ \citenamefont
|
||||
{Davidson}(1969)}]{BenErn-PhysRev-1969}%
|
||||
\BibitemOpen
|
||||
|
||||
@ -12476,3 +12476,129 @@
|
||||
Year = {2019},
|
||||
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}
|
||||
}
|
||||
|
||||
|
||||
@ -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.
|
||||
Database file #1: srDFT_SCNotes.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 "excited"
|
||||
Warning--I didn't find a database entry for "kato"
|
||||
@ -30,45 +27,45 @@ Control: page (0) single
|
||||
Control: year (1) truncated
|
||||
Control: production of eprint (0) enabled
|
||||
Warning--missing journal in CafAplGinScem-arxiv-16
|
||||
You've used 36 entries,
|
||||
You've used 45 entries,
|
||||
5918 wiz_defined-function locations,
|
||||
1905 strings with 23259 characters,
|
||||
and the built_in function-call counts, 36089 in all, are:
|
||||
= -- 2279
|
||||
> -- 1181
|
||||
< -- 234
|
||||
+ -- 369
|
||||
- -- 308
|
||||
* -- 5546
|
||||
:= -- 3713
|
||||
add.period$ -- 34
|
||||
call.type$ -- 36
|
||||
change.case$ -- 136
|
||||
chr.to.int$ -- 34
|
||||
cite$ -- 37
|
||||
duplicate$ -- 3228
|
||||
empty$ -- 2521
|
||||
format.name$ -- 609
|
||||
if$ -- 7111
|
||||
1974 strings with 25513 characters,
|
||||
and the built_in function-call counts, 46060 in all, are:
|
||||
= -- 2926
|
||||
> -- 1495
|
||||
< -- 291
|
||||
+ -- 466
|
||||
- -- 387
|
||||
* -- 7130
|
||||
:= -- 4728
|
||||
add.period$ -- 43
|
||||
call.type$ -- 45
|
||||
change.case$ -- 172
|
||||
chr.to.int$ -- 43
|
||||
cite$ -- 46
|
||||
duplicate$ -- 4107
|
||||
empty$ -- 3239
|
||||
format.name$ -- 772
|
||||
if$ -- 9095
|
||||
int.to.chr$ -- 3
|
||||
int.to.str$ -- 43
|
||||
missing$ -- 438
|
||||
newline$ -- 154
|
||||
num.names$ -- 102
|
||||
pop$ -- 1394
|
||||
int.to.str$ -- 52
|
||||
missing$ -- 549
|
||||
newline$ -- 181
|
||||
num.names$ -- 129
|
||||
pop$ -- 1744
|
||||
preamble$ -- 1
|
||||
purify$ -- 170
|
||||
purify$ -- 215
|
||||
quote$ -- 0
|
||||
skip$ -- 1279
|
||||
skip$ -- 1638
|
||||
stack$ -- 0
|
||||
substring$ -- 908
|
||||
swap$ -- 3145
|
||||
text.length$ -- 110
|
||||
substring$ -- 1196
|
||||
swap$ -- 4017
|
||||
text.length$ -- 140
|
||||
text.prefix$ -- 0
|
||||
top$ -- 10
|
||||
type$ -- 496
|
||||
type$ -- 625
|
||||
warning$ -- 2
|
||||
while$ -- 135
|
||||
while$ -- 171
|
||||
width$ -- 0
|
||||
write$ -- 323
|
||||
(There were 8 warnings)
|
||||
write$ -- 402
|
||||
(There were 5 warnings)
|
||||
|
||||
@ -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,
|
||||
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
|
||||
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.
|
||||
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.
|
||||
|
||||
Loading…
Reference in New Issue
Block a user