added figures in Manuscript
This commit is contained in:
eginer
parent
cd27b1aa26
commit
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Manuscript/.gitignore
vendored
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Manuscript/.gitignore
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srDFT_SC.pdf
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Manuscript/Makefile
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Manuscript/Makefile
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# * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
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#
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# Make file simple pour LaTeX
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#
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# Compilation simple du document
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# Compilation complete du document
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#
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# * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
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# fichier principal
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TEX=srDFT_SC
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# compilateur latex
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CC=pdflatex
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# defaut = aide :
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default: simple
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help:
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@echo
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@echo " Compilation du rapport, regles :"
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@echo
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@echo " simple : compilation une seule fois"
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@echo " all : compile et met la biblio et les references a jour (long)"
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@echo " purge : effacement des fichiers autres que .tex et .pdf (.aux .log .out .toc ..."
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@echo
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# compilation simple
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simple: $(TEX).tex
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$(CC) $(TEX)
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# compilation complete, on passe plusieurs fois pour les references croisee plus bibtex pour la
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# biblio
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all: $(TEX).tex
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$(CC) $(TEX)
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$(CC) $(TEX)
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@bibtex $(TEX)
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$(CC) $(TEX)
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$(CC) $(TEX)
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@echo
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@echo
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@echo "fin ;)"
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@echo
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# efface les fichiers .log .aux .toc .bbl .blg
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.PHONY: purge
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purge:
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@rm -vf *.aux $(TEX).bbl $(TEX).blg $(TEX).log $(TEX).out $(TEX).toc $(TEX).mtc* $(TEX).lof $(TEX).lot $(TEX).maf
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@echo "done"
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BIN
Manuscript/N2_dz_PBE_on_top_den_vs_exact-eps-converted-to.pdf
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BIN
Manuscript/N2_dz_PBE_on_top_den_vs_exact-eps-converted-to.pdf
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Binary file not shown.
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Manuscript/N2_dz_PBE_on_top_den_vs_exact.eps
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Manuscript/N2_dz_PBE_on_top_den_vs_exact.eps
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%!PS-Adobe-3.0 EPSF-3.0
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%%Creator: cairo 1.14.6 (http://cairographics.org)
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%%CreationDate: Mon May 27 17:22:53 2019
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%%Pages: 1
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%%DocumentData: Clean7Bit
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%%LanguageLevel: 2
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%%BoundingBox: 0 0 360 216
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%%EndComments
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%%BeginProlog
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save
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50 dict begin
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/Q { grestore } bind def
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/cm { 6 array astore concat } bind def
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/w { setlinewidth } bind def
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{ globaldict begin /?pdfmark /pop load def /pdfmark
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/EMC { mark /EMC pdfmark } bind def
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/Tj { show currentpoint cairo_store_point } bind def
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/TJ {
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{
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dup
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type /stringtype eq
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{ show } { -0.001 mul 0 cairo_font_matrix dtransform rmoveto } ifelse
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currentpoint cairo_store_point
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cairo_font exch selectfont cairo_point_x cairo_point_y moveto } bind def
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{ pop cairo_selectfont } if } bind def
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/Td { matrix translate cairo_font_matrix matrix concatmatrix dup
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/cairo_font_matrix exch def dup 4 get exch 5 get cairo_store_point
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/cairo_font where { pop cairo_selectfont } if } bind def
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/Tm { 2 copy 8 2 roll 6 array astore /cairo_font_matrix exch def
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cairo_store_point /cairo_font where { pop cairo_selectfont } if } bind def
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/g { setgray } bind def
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/rg { setrgbcolor } bind def
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/d1 { setcachedevice } bind def
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||||
/E 18 def
|
||||
/o 19 def
|
||||
/n 20 def
|
||||
/p 21 def
|
||||
/slash 22 def
|
||||
/d 23 def
|
||||
/e 24 def
|
||||
/s 25 def
|
||||
/i 26 def
|
||||
/y 27 def
|
||||
/x 28 def
|
||||
/a 29 def
|
||||
/c 30 def
|
||||
/l 31 def
|
||||
end readonly def
|
||||
/sfnts [
|
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345.148 179.199 m 341.449 179.199 l S Q
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345.148 123.051 m 341.449 123.051 l S Q
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345.148 104.352 m 341.449 104.352 l S Q
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345.148 85.602 m 341.449 85.602 l S Q
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345.148 66.898 m 341.449 66.898 l S Q
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38.75 48.199 m 42.449 48.199 l S Q
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345.148 48.199 m 341.449 48.199 l S Q
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38.75 29.449 m 42.449 29.449 l S Q
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345.148 29.449 m 341.449 29.449 l S Q
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345.148 10.75 m 341.449 10.75 l S Q
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38.75 197.898 m 38.75 194.199 l S Q
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38.75 10.75 m 38.75 14.449 l S Q
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( 4.5)Tj
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ET
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q 1 0 0 -1 0 216 cm
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314.5 197.898 m 314.5 194.199 l S Q
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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120.102 75.102 3 3 re S Q
|
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|
||||
136.301 59.898 3 3 re S Q
|
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q 1 0 0 -1 0 216 cm
|
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36
Manuscript/srDFT_SC.aux
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|
||||
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|
||||
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2133
Manuscript/srDFT_SC.log
Normal file
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5
Manuscript/srDFT_SC.out
Normal file
5
Manuscript/srDFT_SC.out
Normal file
@ -0,0 +1,5 @@
|
||||
\BOOKMARK [0][-]{section*.2}{A Density-Based Basis Set Correction For strong correlation: I\), ground state potential energy curve}{}% 2
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
269
Manuscript/srDFT_SC.tex
Normal file
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Normal file
@ -0,0 +1,269 @@
|
||||
\documentclass[aip,jcp,reprint,noshowkeys]{revtex4-1}
|
||||
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable}
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||||
|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
|
||||
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|
||||
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|
||||
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||||
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||||
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|
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|
||||
|
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% second quantized operators
|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
|
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%operators
|
||||
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|
||||
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|
||||
|
||||
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|
||||
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|
||||
|
||||
%
|
||||
|
||||
|
||||
% energies
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
\newcommand{\efcicomplete}[0]{E_{\text{FCI}}^{\infty}}
|
||||
\newcommand{\ecccomplete}[0]{E_{\text{CCSD(T)}}^{\infty}}
|
||||
\newcommand{\ecc}[0]{E_{\text{CCSD(T)}}^{\Bas}}
|
||||
\newcommand{\efuncbasisfci}[0]{\bar{E}^\Bas[\denfci]}
|
||||
\newcommand{\efuncbasis}[0]{\bar{E}^\Bas[\den]}
|
||||
\newcommand{\efuncden}[1]{\bar{E}^\Bas[#1]}
|
||||
\newcommand{\ecompmodel}[0]{\bar{E}^\Bas[\denmodel]}
|
||||
\newcommand{\ecmubis}[0]{\bar{E}_{\text{c,md}}^{\text{sr}}[\denr;\,\mu]}
|
||||
\newcommand{\ecmubisldapbe}[0]{\bar{E}_{\text{c,md}\,\text{PBE}}^{\text{sr}}[\denr;\,\mu]}
|
||||
\newcommand{\ecmuapprox}[0]{\bar{E}_{\text{c,md-}\mathcal{X}}^{\text{sr}}[\den;\,\mu]}
|
||||
\newcommand{\ecmuapproxmur}[0]{\bar{E}_{\text{c,md-}\mathcal{X}}^{\text{sr}}[\den;\,\mur]}
|
||||
\newcommand{\ecmuapproxmurfci}[0]{\bar{E}_{\text{c,md-}\mathcal{X}}^{\text{sr}}[\denfci;\,\mur]}
|
||||
\newcommand{\ecmuapproxmurmodel}[0]{\bar{E}_{\text{c,md-}\mathcal{X}}^{\text{sr}}[\denmodel;\,\mur]}
|
||||
\newcommand{\ecompmodellda}[0]{\bar{E}_{\text{LDA}}^{\Bas,\wf{}{\Bas}}[\denmodel]}
|
||||
\newcommand{\ecompmodelldaval}[0]{\bar{E}_{\text{LDA, val}}^{\Bas,\wf{}{\Bas}}[\den]}
|
||||
\newcommand{\ecompmodelpbe}[0]{\bar{E}_{\text{PBE}}^{\Bas,\wf{}{\Bas}}[\den]}
|
||||
\newcommand{\ecompmodelpbeval}[0]{\bar{E}_{\text{PBE, val}}^{\Bas,\wf{}{\Bas}}[\den]}
|
||||
\newcommand{\emulda}[0]{\bar{\varepsilon}^{\text{sr},\text{unif}}_{\text{c,md}}\left(\denr;\mu({\bf r};\wf{}{\Bas})\right)}
|
||||
\newcommand{\emuldamodel}[0]{\bar{\varepsilon}^{\text{sr},\text{unif}}_{\text{c,md}}\left(\denmodelr;\mu({\bf r};\wf{}{\Bas})\right)}
|
||||
\newcommand{\emuldaval}[0]{\bar{\varepsilon}^{\text{sr},\text{unif}}_{\text{c,md}}\left(\denval ({\bf r});\murval;\wf{}{\Bas})\right)}
|
||||
|
||||
|
||||
|
||||
|
||||
% numbers
|
||||
\newcommand{\rnum}[0]{{\rm I\!R}}
|
||||
\newcommand{\bfr}[1]{{\bf x}_{#1}}
|
||||
\newcommand{\bfrb}[1]{{\bf r}_{#1}}
|
||||
\newcommand{\dr}[1]{\text{d}\bfr{#1}}
|
||||
\newcommand{\rr}[2]{\bfr{#1}, \bfr{#2}}
|
||||
\newcommand{\rrrr}[4]{\bfr{#1}, \bfr{#2},\bfr{#3},\bfr{#4} }
|
||||
|
||||
|
||||
|
||||
% effective interaction
|
||||
\newcommand{\twodm}[4]{\elemm{\Psi}{\psixc{#4}\psixc{#3} \psix{#2}\psix{#1}}{\Psi}}
|
||||
\newcommand{\murpsi}[0]{\mu({\bf r};\wf{}{\Bas})}
|
||||
\newcommand{\mur}[0]{\mu({\bf r})}
|
||||
\newcommand{\murr}[1]{\mu({\bf r}_{#1})}
|
||||
\newcommand{\murval}[0]{\mu_{\text{val}}({\bf r})}
|
||||
\newcommand{\murpsival}[0]{\mu_{\text{val}}({\bf r};\wf{}{\Bas})}
|
||||
\newcommand{\murrval}[1]{\mu_{\text{val}}({\bf r}_{#1})}
|
||||
\newcommand{\weeopmu}[0]{\hat{W}_{\text{ee}}^{\text{lr},\mu}}
|
||||
|
||||
|
||||
\newcommand{\wbasis}[0]{W_{\wf{}{\Bas}}(\bfr{1},\bfr{2})}
|
||||
\newcommand{\wbasisval}[0]{W_{\wf{}{\Bas}}^{\text{val}}(\bfr{1},\bfr{2})}
|
||||
\newcommand{\fbasis}[0]{f_{\wf{}{\Bas}}(\bfr{1},\bfr{2})}
|
||||
\newcommand{\fbasisval}[0]{f_{\wf{}{\Bas}}^{\text{val}}(\bfr{1},\bfr{2})}
|
||||
\newcommand{\ontop}[2]{ n^{(2)}_{#1}({\bf #2}_1)}
|
||||
\newcommand{\twodmrpsi}[0]{ n^{(2)}_{\wf{}{\Bas}}(\rrrr{1}{2}{2}{1})}
|
||||
\newcommand{\twodmrdiagpsi}[0]{ n^{(2)}_{\wf{}{\Bas}}(\rr{1}{2})}
|
||||
\newcommand{\twodmrdiagpsival}[0]{ n^{(2)}_{\wf{}{\Bas},\,\text{val}}(\rr{1}{2})}
|
||||
\newcommand{\gammamnpq}[1]{\Gamma_{mn}^{pq}[#1]}
|
||||
\newcommand{\gammamnkl}[0]{\Gamma_{mn}^{kl}}
|
||||
\newcommand{\gammaklmn}[1]{\Gamma_{kl}^{mn}[#1]}
|
||||
\newcommand{\wbasiscoal}[1]{W_{\wf{}{\Bas}}({\bf r}_{#1})}
|
||||
\newcommand{\ontoppsi}[1]{ n^{(2)}_{\wf{}{\Bas}}(\bfr{#1},\barr{#1},\barr{#1},\bfr{#1})}
|
||||
\newcommand{\wbasiscoalval}[1]{W_{\wf{}{\Bas}}^{\text{val}}({\bf r}_{#1})}
|
||||
\newcommand{\ontoppsival}[1]{ n^{(2)}_{\wf{}{\Bas}}^{\text{val}}(\bfr{#1},\barr{#1},\barr{#1},\bfr{#1})}
|
||||
|
||||
|
||||
|
||||
\newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$}
|
||||
\newcommand{\ra}{\rightarrow}
|
||||
\newcommand{\De}{D_\text{e}}
|
||||
|
||||
% MODEL
|
||||
\newcommand{\model}[0]{\mathcal{Y}}
|
||||
|
||||
% densities
|
||||
\newcommand{\denmodel}[0]{\den_{\model}^\Bas}
|
||||
\newcommand{\denmodelr}[0]{\den_{\model}^\Bas ({\bf r})}
|
||||
\newcommand{\denfci}[0]{\den_{\psifci}}
|
||||
\newcommand{\denhf}[0]{\den_{\text{HF}}^\Bas}
|
||||
\newcommand{\denrfci}[0]{\denr_{\psifci}}
|
||||
\newcommand{\dencipsir}[0]{{n}_{\text{CIPSI}}^\Bas({\bf r})}
|
||||
\newcommand{\dencipsi}[0]{{n}_{\text{CIPSI}}^\Bas}
|
||||
\newcommand{\den}[0]{{n}}
|
||||
\newcommand{\denval}[0]{{n}^{\text{val}}}
|
||||
\newcommand{\denr}[0]{{n}({\bf r})}
|
||||
\newcommand{\onedmval}[0]{\rho_{ij,\sigma}^{\text{val}}}
|
||||
|
||||
% wave functions
|
||||
\newcommand{\psifci}[0]{\Psi^{\Bas}_{\text{FCI}}}
|
||||
\newcommand{\psimu}[0]{\Psi^{\mu}}
|
||||
% operators
|
||||
\newcommand{\weeopbasis}[0]{\hat{W}_{\text{ee}}^\Bas}
|
||||
\newcommand{\kinop}[0]{\hat{T}}
|
||||
|
||||
\newcommand{\weeopbasisval}[0]{\hat{W}_{\text{ee}}^{\Basval}}
|
||||
\newcommand{\weeop}[0]{\hat{W}_{\text{ee}}}
|
||||
|
||||
|
||||
% units
|
||||
\newcommand{\IneV}[1]{#1 eV}
|
||||
\newcommand{\InAU}[1]{#1 a.u.}
|
||||
\newcommand{\InAA}[1]{#1 \AA}
|
||||
|
||||
|
||||
% methods
|
||||
\newcommand{\UEG}{\text{UEG}}
|
||||
\newcommand{\LDA}{\text{LDA}}
|
||||
\newcommand{\PBE}{\text{PBE}}
|
||||
\newcommand{\FCI}{\text{FCI}}
|
||||
\newcommand{\CCSDT}{\text{CCSD(T)}}
|
||||
\newcommand{\lr}{\text{lr}}
|
||||
\newcommand{\sr}{\text{sr}}
|
||||
|
||||
\newcommand{\Nel}{N}
|
||||
|
||||
\newcommand{\n}[2]{n_{#1}^{#2}}
|
||||
\newcommand{\E}[2]{E_{#1}^{#2}}
|
||||
\newcommand{\bE}[2]{\Bar{E}_{#1}^{#2}}
|
||||
\newcommand{\bEc}[1]{\Bar{E}_\text{c}^{#1}}
|
||||
\newcommand{\e}[2]{\varepsilon_{#1}^{#2}}
|
||||
\newcommand{\be}[2]{\Bar{\varepsilon}_{#1}^{#2}}
|
||||
\newcommand{\bec}[1]{\Bar{e}^{#1}}
|
||||
\newcommand{\wf}[2]{\Psi_{#1}^{#2}}
|
||||
\newcommand{\W}[2]{W_{#1}^{#2}}
|
||||
\newcommand{\w}[2]{w_{#1}^{#2}}
|
||||
\newcommand{\hn}[2]{\Hat{n}_{#1}^{#2}}
|
||||
\newcommand{\rsmu}[2]{\mu_{#1}^{#2}}
|
||||
\newcommand{\SO}[2]{\phi_{#1}(\bx{#2})}
|
||||
|
||||
\newcommand{\modX}{\text{X}}
|
||||
\newcommand{\modY}{\text{Y}}
|
||||
|
||||
% basis sets
|
||||
\newcommand{\Bas}{\mathcal{B}}
|
||||
\newcommand{\Basval}{\mathcal{B}_\text{val}}
|
||||
\newcommand{\Val}{\mathcal{V}}
|
||||
\newcommand{\Cor}{\mathcal{C}}
|
||||
|
||||
% operators
|
||||
\newcommand{\hT}{\Hat{T}}
|
||||
\newcommand{\hWee}[1]{\Hat{W}_\text{ee}^{#1}}
|
||||
\newcommand{\f}[2]{f_{#1}^{#2}}
|
||||
\newcommand{\Gam}[2]{\Gamma_{#1}^{#2}}
|
||||
|
||||
% coordinates
|
||||
\newcommand{\br}[1]{\mathbf{r}_{#1}}
|
||||
\newcommand{\bx}[1]{\mathbf{x}_{#1}}
|
||||
\newcommand{\dbr}[1]{d\br{#1}}
|
||||
\newcommand{\dbx}[1]{d\bx{#1}}
|
||||
|
||||
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
|
||||
\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique, Universit\'e Pierre et Marie Curie, Sorbonne Universit\'e, CNRS, Paris, France}
|
||||
|
||||
\begin{document}
|
||||
|
||||
\title{A Density-Based Basis Set Correction For strong correlation: I), ground state potential energy curve}
|
||||
|
||||
\begin{abstract}
|
||||
bla bla bla youpi tralala
|
||||
\end{abstract}
|
||||
|
||||
\maketitle
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section{Introduction}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section{Theory}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section{Results}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\begin{figure*}
|
||||
\includegraphics[width=\linewidth]{N2_dz_PBE_on_top_den_vs_exact.eps}
|
||||
\includegraphics[width=\linewidth]{N2_tz_PBE_on_top_den_vs_exact.eps}
|
||||
% \includegraphics[width=\linewidth]{fig2c}
|
||||
\caption{
|
||||
N$_2$: Comparison between the near FCI and corrected near FCI energies and the estimated exact one in the aug-cc-pvdz and aug-cc-pvtz basis sets.
|
||||
\label{fig:N2_compared}}
|
||||
\end{figure*}
|
||||
|
||||
|
||||
\begin{figure*}
|
||||
\includegraphics[width=\linewidth]{N2_dz_PBE_on_top_den_vs_exact_truncated.eps}
|
||||
\includegraphics[width=\linewidth]{N2_tz_PBE_on_top_den_vs_exact_truncated.eps}
|
||||
% \includegraphics[width=\linewidth]{fig2c}
|
||||
\caption{
|
||||
N$_2$: Comparison between the CASSCF and CASSCF corrected near FCI energies and the estimated exact one in the aug-cc-pvdz and aug-cc-pvtz basis sets.
|
||||
\label{fig:N2_compared}}
|
||||
\end{figure*}
|
||||
|
||||
|
||||
\begin{figure*}
|
||||
\includegraphics[width=\linewidth]{F2_dz_PBE_on_top_den_vs_exact.eps}
|
||||
\includegraphics[width=\linewidth]{F2_tz_PBE_on_top_den_vs_exact.eps}
|
||||
% \includegraphics[width=\linewidth]{fig2c}
|
||||
\caption{
|
||||
F$_2$: Comparison between the near FCI and corrected near FCI energies and the estimated exact one in the aug-cc-pvdz and aug-cc-pvtz basis sets.
|
||||
\label{fig:N2_compared}}
|
||||
\end{figure*}
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
\bibliography{srDFT_SC}
|
||||
|
||||
\end{document}
|
||||
2
Manuscript/srDFT_SCNotes.bib
Normal file
2
Manuscript/srDFT_SCNotes.bib
Normal file
@ -0,0 +1,2 @@
|
||||
@CONTROL{REVTEX41Control}
|
||||
@CONTROL{aip41Control,pages="0",title=""}
|
||||
Loading…
Reference in New Issue
Block a user