From 6484593907cd315a0e4e834794dae29328eedbf6 Mon Sep 17 00:00:00 2001 From: moritzleucke Date: Mon, 28 Oct 2024 15:37:02 +0100 Subject: [PATCH] add GX-AC paper draft --- .../joss-AnalyticContinuation-pdf.yml | 23 + JOSS/analyticcontinuation/README.md | 10 + JOSS/analyticcontinuation/ac_overview.pdf | Bin 0 -> 36744 bytes JOSS/analyticcontinuation/latex.template | 1088 +++++++++++++++++ JOSS/analyticcontinuation/paper.md | 67 + JOSS/analyticcontinuation/refs.bib | 574 +++++++++ 6 files changed, 1762 insertions(+) create mode 100644 .github/workflows/joss-AnalyticContinuation-pdf.yml create mode 100644 JOSS/analyticcontinuation/README.md create mode 100644 JOSS/analyticcontinuation/ac_overview.pdf create mode 100644 JOSS/analyticcontinuation/latex.template create mode 100644 JOSS/analyticcontinuation/paper.md create mode 100644 JOSS/analyticcontinuation/refs.bib diff --git a/.github/workflows/joss-AnalyticContinuation-pdf.yml b/.github/workflows/joss-AnalyticContinuation-pdf.yml new file mode 100644 index 00000000..a2faede9 --- /dev/null +++ b/.github/workflows/joss-AnalyticContinuation-pdf.yml @@ -0,0 +1,23 @@ +on: [push] + +jobs: + paper: + runs-on: ubuntu-latest + name: AnalyticContinuation Paper + steps: + - name: Checkout + uses: actions/checkout@v3 + - name: Build draft PDF + uses: openjournals/openjournals-draft-action@master + with: + journal: joss + # This should be the path to the paper within your repo. + paper-path: JOSS/analyticcontinuation/paper.md + - name: Upload + uses: actions/upload-artifact@v3 + with: + name: paper + # This is the output path where Pandoc will write the compiled + # PDF. Note, this should be the same directory as the input + # paper.md + path: JOSS/analyticcontinuation/paper.pdf diff --git a/JOSS/analyticcontinuation/README.md b/JOSS/analyticcontinuation/README.md new file mode 100644 index 00000000..dfa92411 --- /dev/null +++ b/JOSS/analyticcontinuation/README.md @@ -0,0 +1,10 @@ +# Compiling the JOSS Paper + +To build the paper with [pandoc](https://pandoc.org/installing.html) (3.0.1): + +```shell +pandoc --citeproc --bibliography=refs.bib -s paper.md -o gx_ac.pdf --template latex.template +``` + +with a latex templated sourced from a Github [source]( https://github.com/Wandmalfarbe/pandoc-latex-template/blob/master/eisvogel.tex) +rather than the [JOSS template](https://github.com/sigsep/open-unmix-paper-joss/blob/master/latex.template). diff --git a/JOSS/analyticcontinuation/ac_overview.pdf b/JOSS/analyticcontinuation/ac_overview.pdf new file mode 100644 index 0000000000000000000000000000000000000000..d14fb92542b0258a8e0e4d4a1130e59520004005 GIT 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2023, John MacFarlane +% +% All rights reserved. +% +% Redistribution and use in source and binary forms, with or without +% modification, are permitted provided that the following conditions +% are met: +% +% - Redistributions of source code must retain the above copyright +% notice, this list of conditions and the following disclaimer. +% +% - Redistributions in binary form must reproduce the above copyright +% notice, this list of conditions and the following disclaimer in the +% documentation and/or other materials provided with the distribution. +% +% - Neither the name of John MacFarlane nor the names of other +% contributors may be used to endorse or promote products derived +% from this software without specific prior written permission. +% +% THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS +% "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT +% LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS +% FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE +% COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, +% INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, +% BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; +% LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER +% CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT +% LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN +% ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE +% POSSIBILITY OF SUCH DAMAGE. +%% + +%% +% This is the Eisvogel pandoc LaTeX template. +% +% For usage information and examples visit the official GitHub page: +% https://github.com/Wandmalfarbe/pandoc-latex-template +%% + +% Options for packages loaded elsewhere +\PassOptionsToPackage{unicode$for(hyperrefoptions)$,$hyperrefoptions$$endfor$}{hyperref} +\PassOptionsToPackage{hyphens}{url} +\PassOptionsToPackage{dvipsnames,svgnames,x11names,table}{xcolor} +$if(CJKmainfont)$ +\PassOptionsToPackage{space}{xeCJK} +$endif$ +% +\documentclass[ +$if(fontsize)$ + $fontsize$, +$endif$ +$if(papersize)$ + $papersize$paper, +$else$ + paper=a4, +$endif$ +$if(beamer)$ + ignorenonframetext, +$if(handout)$ + handout, +$endif$ +$if(aspectratio)$ + aspectratio=$aspectratio$, +$endif$ +$endif$ +$for(classoption)$ + $classoption$$sep$, +$endfor$ + ,captions=tableheading +]{$if(beamer)$$documentclass$$else$$if(book)$scrbook$else$scrartcl$endif$$endif$} +$if(beamer)$ +$if(background-image)$ +\usebackgroundtemplate{% + \includegraphics[width=\paperwidth]{$background-image$}% +} +% In beamer background-image does not work well when other images are used, so this is the workaround +\pgfdeclareimage[width=\paperwidth,height=\paperheight]{background}{$background-image$} +\usebackgroundtemplate{\pgfuseimage{background}} +$endif$ +\usepackage{pgfpages} +\setbeamertemplate{caption}[numbered] +\setbeamertemplate{caption label separator}{: } +\setbeamercolor{caption name}{fg=normal text.fg} +\beamertemplatenavigationsymbols$if(navigation)$$navigation$$else$empty$endif$ +$for(beameroption)$ +\setbeameroption{$beameroption$} +$endfor$ +% Prevent slide breaks in the middle of a paragraph +\widowpenalties 1 10000 +\raggedbottom +$if(section-titles)$ +\setbeamertemplate{part page}{ + \centering + \begin{beamercolorbox}[sep=16pt,center]{part title} + \usebeamerfont{part title}\insertpart\par + \end{beamercolorbox} +} +\setbeamertemplate{section page}{ + \centering + \begin{beamercolorbox}[sep=12pt,center]{part title} + \usebeamerfont{section title}\insertsection\par + \end{beamercolorbox} +} +\setbeamertemplate{subsection page}{ + \centering + \begin{beamercolorbox}[sep=8pt,center]{part title} + \usebeamerfont{subsection title}\insertsubsection\par + \end{beamercolorbox} +} +\AtBeginPart{ + \frame{\partpage} +} +\AtBeginSection{ + \ifbibliography + \else + \frame{\sectionpage} + \fi +} +\AtBeginSubsection{ + \frame{\subsectionpage} +} +$endif$ +$endif$ +$if(beamerarticle)$ +\usepackage{beamerarticle} % needs to be loaded first +$endif$ +\usepackage{amsmath,amssymb} +$if(linestretch)$ +\usepackage{setspace} +$else$ +% Use setspace anyway because we change the default line spacing. +% The spacing is changed early to affect the titlepage and the TOC. +\usepackage{setspace} +\setstretch{1.2} +$endif$ +\usepackage{iftex} +\ifPDFTeX + \usepackage[$if(fontenc)$$fontenc$$else$T1$endif$]{fontenc} + \usepackage[utf8]{inputenc} + \usepackage{textcomp} % provide euro and other symbols +\else % if luatex or xetex +$if(mathspec)$ + \ifXeTeX + \usepackage{mathspec} % this also loads fontspec + \else + \usepackage{unicode-math} % this also loads fontspec + \fi +$else$ + \usepackage{unicode-math} % this also loads fontspec +$endif$ + \defaultfontfeatures{Scale=MatchLowercase}$-- must come before Beamer theme + \defaultfontfeatures[\rmfamily]{Ligatures=TeX,Scale=1} +\fi +$if(fontfamily)$ +$else$ +$-- Set default font before Beamer theme so the theme can override it +\usepackage{lmodern} +$endif$ +$-- Set Beamer theme before user font settings so they can override theme +$if(beamer)$ +$if(theme)$ +\usetheme[$for(themeoptions)$$themeoptions$$sep$,$endfor$]{$theme$} +$endif$ +$if(colortheme)$ +\usecolortheme{$colortheme$} +$endif$ +$if(fonttheme)$ +\usefonttheme{$fonttheme$} +$endif$ +$if(mainfont)$ +\usefonttheme{serif} % use mainfont rather than sansfont for slide text +$endif$ +$if(innertheme)$ +\useinnertheme{$innertheme$} +$endif$ +$if(outertheme)$ +\useoutertheme{$outertheme$} +$endif$ +$endif$ +$-- User font settings (must come after default font and Beamer theme) +$if(fontfamily)$ +\usepackage[$for(fontfamilyoptions)$$fontfamilyoptions$$sep$,$endfor$]{$fontfamily$} +$endif$ +\ifPDFTeX\else + % xetex/luatex font selection +$if(mainfont)$ + \setmainfont[$for(mainfontoptions)$$mainfontoptions$$sep$,$endfor$]{$mainfont$} +$endif$ +$if(sansfont)$ + \setsansfont[$for(sansfontoptions)$$sansfontoptions$$sep$,$endfor$]{$sansfont$} +$endif$ +$if(monofont)$ + \setmonofont[$for(monofontoptions)$$monofontoptions$$sep$,$endfor$]{$monofont$} +$endif$ +$for(fontfamilies)$ + \newfontfamily{$fontfamilies.name$}[$for(fontfamilies.options)$$fontfamilies.options$$sep$,$endfor$]{$fontfamilies.font$} +$endfor$ +$if(mathfont)$ +$if(mathspec)$ + \ifXeTeX + \setmathfont(Digits,Latin,Greek)[$for(mathfontoptions)$$mathfontoptions$$sep$,$endfor$]{$mathfont$} + \else + \setmathfont[$for(mathfontoptions)$$mathfontoptions$$sep$,$endfor$]{$mathfont$} + \fi +$else$ + \setmathfont[$for(mathfontoptions)$$mathfontoptions$$sep$,$endfor$]{$mathfont$} +$endif$ +$endif$ +$if(CJKmainfont)$ + \ifXeTeX + \usepackage{xeCJK} + \setCJKmainfont[$for(CJKoptions)$$CJKoptions$$sep$,$endfor$]{$CJKmainfont$} + $if(CJKsansfont)$ + \setCJKsansfont[$for(CJKoptions)$$CJKoptions$$sep$,$endfor$]{$CJKsansfont$} + $endif$ + $if(CJKmonofont)$ + \setCJKmonofont[$for(CJKoptions)$$CJKoptions$$sep$,$endfor$]{$CJKmonofont$} + $endif$ + \fi +$endif$ +$if(luatexjapresetoptions)$ + \ifLuaTeX + \usepackage[$for(luatexjapresetoptions)$$luatexjapresetoptions$$sep$,$endfor$]{luatexja-preset} + \fi +$endif$ +$if(CJKmainfont)$ + \ifLuaTeX + \usepackage[$for(luatexjafontspecoptions)$$luatexjafontspecoptions$$sep$,$endfor$]{luatexja-fontspec} + \setmainjfont[$for(CJKoptions)$$CJKoptions$$sep$,$endfor$]{$CJKmainfont$} + \fi +$endif$ +\fi +$if(zero-width-non-joiner)$ +%% Support for zero-width non-joiner characters. +\makeatletter +\def\zerowidthnonjoiner{% + % Prevent ligatures and adjust kerning, but still support hyphenating. + \texorpdfstring{% + \TextOrMath{\nobreak\discretionary{-}{}{\kern.03em}% + \ifvmode\else\nobreak\hskip\z@skip\fi}{}% + }{}% +} +\makeatother +\ifPDFTeX + \DeclareUnicodeCharacter{200C}{\zerowidthnonjoiner} +\else + \catcode`^^^^200c=\active + \protected\def ^^^^200c{\zerowidthnonjoiner} +\fi +%% End of ZWNJ support +$endif$ +% Use upquote if available, for straight quotes in verbatim environments +\IfFileExists{upquote.sty}{\usepackage{upquote}}{} +\IfFileExists{microtype.sty}{% use microtype if available + \usepackage[$for(microtypeoptions)$$microtypeoptions$$sep$,$endfor$]{microtype} + \UseMicrotypeSet[protrusion]{basicmath} % disable protrusion for tt fonts +}{} +$if(indent)$ +$else$ +\makeatletter +\@ifundefined{KOMAClassName}{% if non-KOMA class + \IfFileExists{parskip.sty}{% + \usepackage{parskip} + }{% else + \setlength{\parindent}{0pt} + \setlength{\parskip}{6pt plus 2pt minus 1pt}} +}{% if KOMA class + \KOMAoptions{parskip=half}} +\makeatother +$endif$ +$if(verbatim-in-note)$ +\usepackage{fancyvrb} +$endif$ +\usepackage{xcolor} +\definecolor{default-linkcolor}{HTML}{A50000} +\definecolor{default-filecolor}{HTML}{A50000} +\definecolor{default-citecolor}{HTML}{4077C0} +\definecolor{default-urlcolor}{HTML}{4077C0} +$if(footnotes-pretty)$ +% load footmisc in order to customize footnotes (footmisc has to be loaded before hyperref, cf. https://tex.stackexchange.com/a/169124/144087) +\usepackage[hang,flushmargin,bottom,multiple]{footmisc} +\setlength{\footnotemargin}{0.8em} % set space between footnote nr and text +\setlength{\footnotesep}{\baselineskip} % set space between multiple footnotes +\setlength{\skip\footins}{0.3cm} % set space between page content and footnote +\setlength{\footskip}{0.9cm} % set space between footnote and page bottom +$endif$ +$if(geometry)$ +$if(beamer)$ +\geometry{$for(geometry)$$geometry$$sep$,$endfor$} +$else$ +\usepackage[$for(geometry)$$geometry$$sep$,$endfor$]{geometry} +$endif$ +$else$ +$if(beamer)$ +$else$ +\usepackage[margin=2.5cm,includehead=true,includefoot=true,centering,$for(geometry)$$geometry$$sep$,$endfor$]{geometry} +$endif$ +$endif$ +$if(titlepage-logo)$ +\usepackage[export]{adjustbox} +\usepackage{graphicx} +$endif$ +$if(beamer)$ +\newif\ifbibliography +$endif$ +$if(listings)$ +\usepackage{listings} +\newcommand{\passthrough}[1]{#1} +\lstset{defaultdialect=[5.3]Lua} +\lstset{defaultdialect=[x86masm]Assembler} +$endif$ +$if(listings-no-page-break)$ +\usepackage{etoolbox} +\BeforeBeginEnvironment{lstlisting}{\par\noindent\begin{minipage}{\linewidth}} +\AfterEndEnvironment{lstlisting}{\end{minipage}\par\addvspace{\topskip}} +$endif$ +$if(lhs)$ +\lstnewenvironment{code}{\lstset{language=Haskell,basicstyle=\small\ttfamily}}{} +$endif$ +$if(highlighting-macros)$ +$highlighting-macros$ + +% Workaround/bugfix from jannick0. +% See https://github.com/jgm/pandoc/issues/4302#issuecomment-360669013) +% or https://github.com/Wandmalfarbe/pandoc-latex-template/issues/2 +% +% Redefine the verbatim environment 'Highlighting' to break long lines (with +% the help of fvextra). Redefinition is necessary because it is unlikely that +% pandoc includes fvextra in the default template. +\usepackage{fvextra} +\DefineVerbatimEnvironment{Highlighting}{Verbatim}{breaklines,fontsize=$if(code-block-font-size)$$code-block-font-size$$else$\small$endif$,commandchars=\\\{\}} + +$endif$ +$if(tables)$ +\usepackage{longtable,booktabs,array} +$if(multirow)$ +\usepackage{multirow} +$endif$ +\usepackage{calc} % for calculating minipage widths +$if(beamer)$ +\usepackage{caption} +% Make caption package work with longtable +\makeatletter +\def\fnum@table{\tablename~\thetable} +\makeatother +$else$ +% Correct order of tables after \paragraph or \subparagraph +\usepackage{etoolbox} +\makeatletter +\patchcmd\longtable{\par}{\if@noskipsec\mbox{}\fi\par}{}{} +\makeatother +% Allow footnotes in longtable head/foot +\IfFileExists{footnotehyper.sty}{\usepackage{footnotehyper}}{\usepackage{footnote}} +\makesavenoteenv{longtable} +$endif$ +$endif$ +% add backlinks to footnote references, cf. https://tex.stackexchange.com/questions/302266/make-footnote-clickable-both-ways +$if(footnotes-disable-backlinks)$ +$else$ +\usepackage{footnotebackref} +$endif$ +$if(graphics)$ +\usepackage{graphicx} +\makeatletter +\def\maxwidth{\ifdim\Gin@nat@width>\linewidth\linewidth\else\Gin@nat@width\fi} +\def\maxheight{\ifdim\Gin@nat@height>\textheight\textheight\else\Gin@nat@height\fi} +\makeatother +% Scale images if necessary, so that they will not overflow the page +% margins by default, and it is still possible to overwrite the defaults +% using explicit options in \includegraphics[width, height, ...]{} +\setkeys{Gin}{width=\maxwidth,height=\maxheight,keepaspectratio} +% Set default figure placement to htbp +\makeatletter +% Make use of float-package and set default placement for figures to H. +% The option H means 'PUT IT HERE' (as opposed to the standard h option which means 'You may put it here if you like'). +\usepackage{float} +\floatplacement{figure}{$if(float-placement-figure)$$float-placement-figure$$else$H$endif$} +\makeatother +$endif$ +$if(svg)$ +\usepackage{svg} +$endif$ +$if(strikeout)$ +$-- also used for underline +\ifLuaTeX + \usepackage{luacolor} + \usepackage[soul]{lua-ul} +\else +\usepackage{soul} +\fi +$endif$ +\setlength{\emergencystretch}{3em} % prevent overfull lines +\providecommand{\tightlist}{% + \setlength{\itemsep}{0pt}\setlength{\parskip}{0pt}} +$if(numbersections)$ +\setcounter{secnumdepth}{$if(secnumdepth)$$secnumdepth$$else$5$endif$} +$else$ +\setcounter{secnumdepth}{-\maxdimen} % remove section numbering +$endif$ +$if(subfigure)$ +\usepackage{subcaption} +$endif$ +$if(beamer)$ +$else$ +$if(block-headings)$ +% Make \paragraph and \subparagraph free-standing +\ifx\paragraph\undefined\else + \let\oldparagraph\paragraph + \renewcommand{\paragraph}[1]{\oldparagraph{#1}\mbox{}} +\fi +\ifx\subparagraph\undefined\else + \let\oldsubparagraph\subparagraph + \renewcommand{\subparagraph}[1]{\oldsubparagraph{#1}\mbox{}} +\fi +$endif$ +$endif$ +$if(pagestyle)$ +\pagestyle{$pagestyle$} +$endif$ +$if(csl-refs)$ +\newlength{\cslhangindent} +\setlength{\cslhangindent}{1.5em} +\newlength{\csllabelwidth} +\setlength{\csllabelwidth}{3em} +\newlength{\cslentryspacingunit} % times entry-spacing +\setlength{\cslentryspacingunit}{\parskip} +\newenvironment{CSLReferences}[2] % #1 hanging-ident, #2 entry spacing + {% don't indent paragraphs + \setlength{\parindent}{0pt} + % turn on hanging indent if param 1 is 1 + \ifodd #1 + \let\oldpar\par + \def\par{\hangindent=\cslhangindent\oldpar} + \fi + % set entry spacing + \setlength{\parskip}{#2\cslentryspacingunit} + }% + {} +\usepackage{calc} +\newcommand{\CSLBlock}[1]{#1\hfill\break} +\newcommand{\CSLLeftMargin}[1]{\parbox[t]{\csllabelwidth}{#1}} +\newcommand{\CSLRightInline}[1]{\parbox[t]{\linewidth - \csllabelwidth}{#1}\break} +\newcommand{\CSLIndent}[1]{\hspace{\cslhangindent}#1} +$endif$ +$if(lang)$ +\ifLuaTeX +\usepackage[bidi=basic]{babel} +\else +\usepackage[bidi=default]{babel} +\fi +$if(babel-lang)$ +\babelprovide[main,import]{$babel-lang$} +$if(mainfont)$ +\ifPDFTeX +\else +\babelfont{rm}[$for(mainfontoptions)$$mainfontoptions$$sep$,$endfor$]{$mainfont$} +\fi +$endif$ +$endif$ +$for(babel-otherlangs)$ +\babelprovide[import]{$babel-otherlangs$} +$endfor$ +$for(babelfonts/pairs)$ +\babelfont[$babelfonts.key$]{rm}{$babelfonts.value$} +$endfor$ +% get rid of language-specific shorthands (see #6817): +\let\LanguageShortHands\languageshorthands +\def\languageshorthands#1{} +$endif$ +$for(header-includes)$ +$header-includes$ +$endfor$ +\ifLuaTeX + \usepackage{selnolig} % disable illegal ligatures +\fi +$if(dir)$ +\ifPDFTeX + \TeXXeTstate=1 + \newcommand{\RL}[1]{\beginR #1\endR} + \newcommand{\LR}[1]{\beginL #1\endL} + \newenvironment{RTL}{\beginR}{\endR} + \newenvironment{LTR}{\beginL}{\endL} +\fi +$endif$ +$if(natbib)$ +\usepackage[$natbiboptions$]{natbib} +\bibliographystyle{$if(biblio-style)$$biblio-style$$else$plainnat$endif$} +$endif$ +$if(biblatex)$ +\usepackage[$if(biblio-style)$style=$biblio-style$,$endif$$for(biblatexoptions)$$biblatexoptions$$sep$,$endfor$]{biblatex} +$for(bibliography)$ +\addbibresource{$bibliography$} +$endfor$ +$endif$ +$if(nocite-ids)$ +\nocite{$for(nocite-ids)$$it$$sep$, $endfor$} +$endif$ +$if(csquotes)$ +\usepackage{csquotes} +$endif$ +\IfFileExists{bookmark.sty}{\usepackage{bookmark}}{\usepackage{hyperref}} +\IfFileExists{xurl.sty}{\usepackage{xurl}}{} % add URL line breaks if available +\urlstyle{$if(urlstyle)$$urlstyle$$else$same$endif$} +$if(links-as-notes)$ +% Make links footnotes instead of hotlinks: +\DeclareRobustCommand{\href}[2]{#2\footnote{\url{#1}}} +$endif$ +$if(verbatim-in-note)$ +\VerbatimFootnotes % allow verbatim text in footnotes +$endif$ +\hypersetup{ +$if(title-meta)$ + pdftitle={$title-meta$}, +$endif$ +$if(author-meta)$ + pdfauthor={$author-meta$}, +$endif$ +$if(lang)$ + pdflang={$lang$}, +$endif$ +$if(subject)$ + pdfsubject={$subject$}, +$endif$ +$if(keywords)$ + pdfkeywords={$for(keywords)$$keywords$$sep$, $endfor$}, +$endif$ +$if(colorlinks)$ + colorlinks=true, + linkcolor={$if(linkcolor)$$linkcolor$$else$default-linkcolor$endif$}, + filecolor={$if(filecolor)$$filecolor$$else$default-filecolor$endif$}, + citecolor={$if(citecolor)$$citecolor$$else$default-citecolor$endif$}, + urlcolor={$if(urlcolor)$$urlcolor$$else$default-urlcolor$endif$}, +$else$ + hidelinks, +$endif$ + breaklinks=true, + pdfcreator={LaTeX via pandoc with the Eisvogel template}} +$if(title)$ +\title{$title$$if(thanks)$\thanks{$thanks$}$endif$} +$endif$ +$if(subtitle)$ +$if(beamer)$ +$else$ +\usepackage{etoolbox} +\makeatletter +\providecommand{\subtitle}[1]{% add subtitle to \maketitle + \apptocmd{\@title}{\par {\large #1 \par}}{}{} +} +\makeatother +$endif$ +\subtitle{$subtitle$} +$endif$ +\author{$for(author)$$author$$sep$ \and $endfor$} +\date{$date$} +$if(beamer)$ +$if(institute)$ +\institute{$for(institute)$$institute$$sep$ \and $endfor$} +$endif$ +$if(titlegraphic)$ +\titlegraphic{\includegraphics{$titlegraphic$}} +$endif$ +$if(logo)$ +\logo{\includegraphics{$logo$}} +$endif$ +$endif$ + + + +%% +%% added +%% + +$if(page-background)$ +\usepackage[pages=all]{background} +$endif$ + +% +% for the background color of the title page +% +$if(titlepage)$ +\usepackage{pagecolor} +\usepackage{afterpage} +$if(titlepage-background)$ +\usepackage{tikz} +$endif$ +$if(geometry)$ +$else$ +\usepackage[margin=2.5cm,includehead=true,includefoot=true,centering]{geometry} +$endif$ +$endif$ + +% +% break urls +% +\PassOptionsToPackage{hyphens}{url} + +% +% When using babel or polyglossia with biblatex, loading csquotes is recommended +% to ensure that quoted texts are typeset according to the rules of your main language. +% +\usepackage{csquotes} + +% +% captions +% +\definecolor{caption-color}{HTML}{777777} +$if(beamer)$ +$else$ +\usepackage[font={stretch=1.2}, textfont={color=caption-color}, position=top, skip=4mm, labelfont=bf, singlelinecheck=false, justification=$if(caption-justification)$$caption-justification$$else$raggedright$endif$]{caption} +\setcapindent{0em} +$endif$ + +% +% blockquote +% +\definecolor{blockquote-border}{RGB}{221,221,221} +\definecolor{blockquote-text}{RGB}{119,119,119} +\usepackage{mdframed} +\newmdenv[rightline=false,bottomline=false,topline=false,linewidth=3pt,linecolor=blockquote-border,skipabove=\parskip]{customblockquote} +\renewenvironment{quote}{\begin{customblockquote}\list{}{\rightmargin=0em\leftmargin=0em}% +\item\relax\color{blockquote-text}\ignorespaces}{\unskip\unskip\endlist\end{customblockquote}} + +% +% Source Sans Pro as the default font family +% Source Code Pro for monospace text +% +% 'default' option sets the default +% font family to Source Sans Pro, not \sfdefault. +% +\ifnum 0\ifxetex 1\fi\ifluatex 1\fi=0 % if pdftex + $if(fontfamily)$ + $else$ + \usepackage[default]{sourcesanspro} + \usepackage{sourcecodepro} + $endif$ +\else % if not pdftex + $if(mainfont)$ + $else$ + \usepackage[default]{sourcesanspro} + \usepackage{sourcecodepro} + + % XeLaTeX specific adjustments for straight quotes: https://tex.stackexchange.com/a/354887 + % This issue is already fixed (see https://github.com/silkeh/latex-sourcecodepro/pull/5) but the + % fix is still unreleased. + % TODO: Remove this workaround when the new version of sourcecodepro is released on CTAN. + \ifxetex + \makeatletter + \defaultfontfeatures[\ttfamily] + { Numbers = \sourcecodepro@figurestyle, + Scale = \SourceCodePro@scale, + Extension = .otf } + \setmonofont + [ UprightFont = *-\sourcecodepro@regstyle, + ItalicFont = *-\sourcecodepro@regstyle It, + BoldFont = *-\sourcecodepro@boldstyle, + BoldItalicFont = *-\sourcecodepro@boldstyle It ] + {SourceCodePro} + \makeatother + \fi + $endif$ +\fi + +% +% heading color +% +\definecolor{heading-color}{RGB}{40,40,40} +$if(beamer)$ +$else$ +\addtokomafont{section}{\color{heading-color}} +$endif$ +% When using the classes report, scrreprt, book, +% scrbook or memoir, uncomment the following line. +%\addtokomafont{chapter}{\color{heading-color}} + +% +% variables for title, author and date +% +$if(beamer)$ +$else$ +\usepackage{titling} +\title{$title$} +\author{$for(author)$$author$$sep$, $endfor$} +\date{$date$} +$endif$ + +% +% tables +% +$if(tables)$ + +\definecolor{table-row-color}{HTML}{F5F5F5} +\definecolor{table-rule-color}{HTML}{999999} + +%\arrayrulecolor{black!40} +\arrayrulecolor{table-rule-color} % color of \toprule, \midrule, \bottomrule +\setlength\heavyrulewidth{0.3ex} % thickness of \toprule, \bottomrule +\renewcommand{\arraystretch}{1.3} % spacing (padding) + +$if(table-use-row-colors)$ +% TODO: This doesn't work anymore. I don't know why. +% Reset rownum counter so that each table +% starts with the same row colors. +% https://tex.stackexchange.com/questions/170637/restarting-rowcolors +% +% Unfortunately the colored cells extend beyond the edge of the +% table because pandoc uses @-expressions (@{}) like so: +% +% \begin{longtable}[]{@{}ll@{}} +% \end{longtable} +% +% https://en.wikibooks.org/wiki/LaTeX/Tables#.40-expressions +\let\oldlongtable\longtable +\let\endoldlongtable\endlongtable +\renewenvironment{longtable}{ +\rowcolors{3}{}{table-row-color!100} % row color +\oldlongtable} { +\endoldlongtable +\global\rownum=0\relax} +$endif$ +$endif$ + +% +% remove paragraph indention +% +\setlength{\parindent}{0pt} +\setlength{\parskip}{6pt plus 2pt minus 1pt} +\setlength{\emergencystretch}{3em} % prevent overfull lines + +% +% +% Listings +% +% + +$if(listings)$ + +% +% general listing colors +% +\definecolor{listing-background}{HTML}{F7F7F7} +\definecolor{listing-rule}{HTML}{B3B2B3} +\definecolor{listing-numbers}{HTML}{B3B2B3} +\definecolor{listing-text-color}{HTML}{000000} +\definecolor{listing-keyword}{HTML}{435489} +\definecolor{listing-keyword-2}{HTML}{1284CA} % additional keywords +\definecolor{listing-keyword-3}{HTML}{9137CB} % additional keywords +\definecolor{listing-identifier}{HTML}{435489} +\definecolor{listing-string}{HTML}{00999A} +\definecolor{listing-comment}{HTML}{8E8E8E} + +\lstdefinestyle{eisvogel_listing_style}{ + language = java, +$if(listings-disable-line-numbers)$ + xleftmargin = 0.6em, + framexleftmargin = 0.4em, +$else$ + numbers = left, + xleftmargin = 2.7em, + framexleftmargin = 2.5em, +$endif$ + backgroundcolor = \color{listing-background}, + basicstyle = \color{listing-text-color}\linespread{1.0}% + \lst@ifdisplaystyle% + $if(code-block-font-size)$$code-block-font-size$$else$\small$endif$% + \fi\ttfamily{}, + breaklines = true, + frame = single, + framesep = 0.19em, + rulecolor = \color{listing-rule}, + frameround = ffff, + tabsize = 4, + numberstyle = \color{listing-numbers}, + aboveskip = 1.0em, + belowskip = 0.1em, + abovecaptionskip = 0em, + belowcaptionskip = 1.0em, + keywordstyle = {\color{listing-keyword}\bfseries}, + keywordstyle = {[2]\color{listing-keyword-2}\bfseries}, + keywordstyle = {[3]\color{listing-keyword-3}\bfseries\itshape}, + sensitive = true, + identifierstyle = \color{listing-identifier}, + commentstyle = \color{listing-comment}, + stringstyle = \color{listing-string}, + showstringspaces = false, + escapeinside = {/*@}{@*/}, % Allow LaTeX inside these special comments + literate = + {á}{{\'a}}1 {é}{{\'e}}1 {í}{{\'i}}1 {ó}{{\'o}}1 {ú}{{\'u}}1 + {Á}{{\'A}}1 {É}{{\'E}}1 {Í}{{\'I}}1 {Ó}{{\'O}}1 {Ú}{{\'U}}1 + {à}{{\`a}}1 {è}{{\`e}}1 {ì}{{\`i}}1 {ò}{{\`o}}1 {ù}{{\`u}}1 + {À}{{\`A}}1 {È}{{\`E}}1 {Ì}{{\`I}}1 {Ò}{{\`O}}1 {Ù}{{\`U}}1 + {ä}{{\"a}}1 {ë}{{\"e}}1 {ï}{{\"i}}1 {ö}{{\"o}}1 {ü}{{\"u}}1 + {Ä}{{\"A}}1 {Ë}{{\"E}}1 {Ï}{{\"I}}1 {Ö}{{\"O}}1 {Ü}{{\"U}}1 + {â}{{\^a}}1 {ê}{{\^e}}1 {î}{{\^i}}1 {ô}{{\^o}}1 {û}{{\^u}}1 + {Â}{{\^A}}1 {Ê}{{\^E}}1 {Î}{{\^I}}1 {Ô}{{\^O}}1 {Û}{{\^U}}1 + {œ}{{\oe}}1 {Œ}{{\OE}}1 {æ}{{\ae}}1 {Æ}{{\AE}}1 {ß}{{\ss}}1 + {ç}{{\c c}}1 {Ç}{{\c C}}1 {ø}{{\o}}1 {å}{{\r a}}1 {Å}{{\r A}}1 + {€}{{\EUR}}1 {£}{{\pounds}}1 {«}{{\guillemotleft}}1 + {»}{{\guillemotright}}1 {ñ}{{\~n}}1 {Ñ}{{\~N}}1 {¿}{{?`}}1 + {…}{{\ldots}}1 {≥}{{>=}}1 {≤}{{<=}}1 {„}{{\glqq}}1 {“}{{\grqq}}1 + {”}{{''}}1 +} +\lstset{style=eisvogel_listing_style} + +% +% Java (Java SE 12, 2019-06-22) +% +\lstdefinelanguage{Java}{ + morekeywords={ + % normal keywords (without data types) + abstract,assert,break,case,catch,class,continue,default, + do,else,enum,exports,extends,final,finally,for,if,implements, + import,instanceof,interface,module,native,new,package,private, + protected,public,requires,return,static,strictfp,super,switch, + synchronized,this,throw,throws,transient,try,volatile,while, + % var is an identifier + var + }, + morekeywords={[2] % data types + % primitive data types + 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+\printbibliography$if(biblio-title)$[title=$biblio-title$]$endif$ +$endif$ + +$endif$ +$for(include-after)$ +$include-after$ + +$endfor$ +\end{document} \ No newline at end of file diff --git a/JOSS/analyticcontinuation/paper.md b/JOSS/analyticcontinuation/paper.md new file mode 100644 index 00000000..4d5ffd6a --- /dev/null +++ b/JOSS/analyticcontinuation/paper.md @@ -0,0 +1,67 @@ +--- +title: 'Analytic continuation component of the GreenX library: robust Padé approximants with symmetry constrains' +tags: + - FORTRAN + - Analytic Continuation + - Pade + - GW approximation + +authors: + - name: Moritz Leucke + orcid: 0009-0003-4381-0935 + affiliation: 1 + - name: Ramón L. Panadés-Barrueta + orcid: 0000-0003-4239-0978 + affiliation: 1 + - name: Ekin E. Bas + orcid: 0000-0002-0110-4691 + affiliation: 1 + - name: Dorothea Golze + orcid: 0000-0002-2196-9350 + affiliation: 1 +affiliations: + - name: Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, 01062 Dresden, Germany + index: 1 +date: 28 October 2024 +bibliography: refs.bib +--- + +# Summary + +Analytic continuation extends the domain of a given complex-valued function to a broader region in the complex plane. This technique is commonly used in many fields, for example in quantum mechanical methods such as the $GW$ method or real-time propagation algorithms, to continue a function from the imaginary axis to the real axis. + +In this work, we present the analytic continuation component of the GreenX library (GX-AC), which provides a Fortran API for the use of Padé approximants with and without symmetry constrains. The component uses the Thiele Padé algorithm to create Padé approximants and uses multiple-precision floats in combination with a greedy algorithm to mitigate the numerical instabilities commonly associated with fitting Padé approximants. The GX-AC component is distributed under the Apache 2 license and freely available on GitHub. + + +# Statement of need + +![Application of the GX-AnalyticContinuation component to a model function with two poles (top left), an RT-TDDFT UV-vis Absorption spectrum (top right), the $GW$ self energy (bottom left) and the $GW$ screened coulomb interaction (bottom right). More information about the functions that are presented here can be found on the [website of the GX-AC component](https://nomad-coe.github.io/greenX/gx_ac.html).](ac_overview.pdf) + +Analytic continuation (AC) is used in various scientific fields where complex analysis is relevant, like mathematical function theory, engineering and theoretical physics/chemistry in e.g. quantum mechanics [@golze2019gw], quantum field theory [@nekrasov2024analytic], numerical methods for solving differential equations [@lope2002analytic] and real-time propagation methods [@li2020real]. In the following, we discuss the four examples depicted in Figure 1. The first example, shown in the top left of Figure 1, involves the application of AC to model functions, which may include Gamma functions [@luke1975error], Zeta functions [@iriguchi2007estimation], and others. + +In quantum field theory, AC can be applied to the frequently arising, complex-valued Green's functions, like the Green's function of the Hubbard model [@schott2016analytic]. +However, Green's functions also appear in ab-initio many-body perturbation theory methods like the $GW$ approximation. +The $GW$ method [@hedin1965new] is considered the method of choice for predicting band structures of solids as well as electron removal and addition energies of molecules, as measured in direct and indirect photoemission experiments [@golze2019gw]. The complex-valued self energy is a central quantity in the $GW$ method, computed as the convolution of the Green's function $G$ and the screened interaction $W$. AC is a frequently used tool for continuing the self energy from the imaginary to the real frequency axis in conventional scaling $GW$ implementations [@van2015gw; @ren2012resolution; @gonze2009abinit; @wilhelm2017periodic] and low-scaling implementations [@liu2016cubic; @wilhelm2018toward; @wilhelm2021low; @graml2024low; @forster2020low; @forster2021low; @forster2021gw100; @forster2023two]. More recently, AC has also been applied to the screened interaction [@cdwac; @duchemin2020robust; @friedrich2019tetrahedron; @voora2020molecular; @samal2022modeling; @springer1998first; @kehry2023robust; @duchemin2021cubic] to e.g. reduce the computational scaling associated with core-level excitations [@cdwac]. The AC of a self energy $\Sigma$ and a screened Coulomb interaction $W$ are depicted as the second and third example in the bottom panel of Figure 1. + +Our fourth and final example is the usage of AC in real-time propagation algorithms, such as real-time time-dependent density functional theory (RT-TDDFT) [@li2020real]. RT-TDDFT yields, for example, access to the absorption spectra of molecules and solids via the complex-valued dynamic polarizability tensor. The resolution of the RT-TDDFT absorption spectrum depends on the simulation length. It has been shown that applying Padé approximants to the dynamic polarizability tensor is an effective strategy for achieving higher spectral resolution with much shorter simulation times [@bruner2016accelerated; @mattiat2018efficient]. +An illustrative UV-vis absorption spectrum, with and without the use of AC, is shown in the top right of Figure 1. + + +AC of analytic (holomorphic) functions is typically performed by approximating the function with a rational function in one domain of the complex plane, typically along the imaginary axis. According to the identity theorem, the resulting rational function can then be evaluated over a broader domain of the complex plane, for example, along the real axis. +Padé approximants are an established choice for rational functions. Their flexibility enables the approximation of functions with complicated pole structures [@golze2019gw]. Pade approximants can be expressed by the ratio of two polynomials with arbitrary order, or alternatively by a continued fraction. + + +The GreenX library aims to provide a suite of common tools, such as AC, for electronic structure codes based on the $GW$ method. The previously published first component of the GreenX library is the TimeFrequency component [@azizi2023time]. It provides minimax time and frequency grids for Random Phase Approximation (RPA) and $GW$ methods that were validated in a comprehensive benchmark study [@azizi2024validation]. In this work we present the second component of the GreenX library, the GX-AnalyticContinuation (GX-AC) component, which has the Apache-2.0 license. It provides a Fortran API for analytic continuation using Padé rational functions that can be easily integrated into other Fortran projects. The component uses the Thiele reciprocal difference method [@ThielePade_original; @ThielePade_Milne; @ThielePade_Baker] to obtain the Padé coefficients. Although the primary focus of the GreenX library are $GW$-based methods, the GX-AC component is suitable for any application where AC with Padé approximants can be used. Extensive benchmarks and the full documentation of GX-AC component can be found on the [component's website](https://nomad-coe.github.io/greenX/gx_ac.html). + +Generating Padé approximants is prone to numerical instabilities caused by rounding errors that are amplified in the numerous differences in the Thiele-Padé algorithm [@PadeInstable; @cuyt1988instability; @jones1974numerical; @Beach2000], we employ two strategies to address these numerical instabilities. The first approach is to use multiple precision floating point arithmetic for the implementation of the Thiele algorithm, minimizing the numerical noise caused by rounding errors. We use the GNU Multiple Precision (GMP) library [@GMPlib] to handle the multiple-precision floats. The advantage of this library is that it provides highly optimized assembly code for most of the processors available. This approach allows us to exceed the 128-bit precision limit typically supported by standard Fortran compilers. The second strategy involves using a greedy algorithm for Thiele Padé approximants, that has been validated in previous work [@greedy_pade1; @greedy_pade2; @cdwac]. The greedy algorithm is used to rearrange the function arguments of the reference function in order to make the model numerically more stable. + +Another feature of the GX-AC component is to force the Padé model to exhibit a certain symmetry. This ensures that the approximant has the same symmetry as the reference function in the case that the symmetry of the reference function is known in advance, e.g. the screened interaction in the $GW$ is an even function [@duchemin2020robust]. Additionally, the enforced symmetry helps to increase the quality of the Padé approximant because every point of a given reference function also accounts for symmetrical equivalent points. Even, odd, conjugate and anti-conjugate function symmetry is supported by the component at this point. + +# State of the field +To the best of the authors' knowledge, there are no Padé AC implementations that provide symmetry constraints and floating point precision beyond 128 bit, as the GX-AC component does. An open-source project that provides a Fortran implementation is the Padé Approximants repository by Johan Schött [@JohanSchott]. However, it uses the Beach algorithm [@Beach2000] in a quadruple precision implementation to generate Padé approximants and it provides an executable binary, rather than a Fortran API. Additionally, several Python, Julia and R implementations exist that offer an API in the specified language [@Adler_Pade_Pade_Approximant_2015; @2020SciPy-NMeth; @Montmorency; @jjgoings; @bennosski; @mjp98], but they do not offer a Fortran or C API. + + +# Acknowledgements +The authors acknowledge funding by the Emmy Noether Program of the German Research Foundation (Project No. 453275048). The German Research Foundation is gratefully acknowledged also for the support within the CRC 1415 (Chemistry of Synthetic Two-Dimensional Materials, Project No. 417590517). + +# References diff --git a/JOSS/analyticcontinuation/refs.bib b/JOSS/analyticcontinuation/refs.bib new file mode 100644 index 00000000..bb33d13a --- /dev/null +++ b/JOSS/analyticcontinuation/refs.bib @@ -0,0 +1,574 @@ +@article{van2015gw, + title={GW 100: Benchmarking G 0 W 0 for molecular systems}, + author={Van Setten, Michiel J and Caruso, Fabio and Sharifzadeh, Sahar and Ren, Xinguo and Scheffler, Matthias and Liu, Fang and Lischner, Johannes and Lin, Lin and Deslippe, Jack R and Louie, Steven G and others}, + journal={Journal of chemical theory and computation}, + volume={11}, + number={12}, + pages={5665--5687}, + year={2015}, + publisher={ACS Publications} +} + +@article{liu2016cubic, + title={Cubic scaling GW: Towards fast quasiparticle calculations}, + author={Liu, Peitao and Kaltak, Merzuk and Klime{\v{s}}, Ji{\v{r}}{\'\i} and Kresse, Georg}, + journal={Physical Review B}, + volume={94}, + number={16}, + pages={165109}, + year={2016}, + publisher={APS} +} +@article{wilhelm2018toward, + title={Toward GW calculations on thousands of atoms}, + author={Wilhelm, Jan and Golze, Dorothea and Talirz, Leopold and Hutter, Jurg and Pignedoli, Carlo A}, + journal={The journal of physical chemistry letters}, + volume={9}, + number={2}, + pages={306--312}, + year={2018}, + publisher={ACS Publications} +} +@article{duchemin2020robust, + title={Robust analytic-continuation approach to many-body GW calculations}, + author={Duchemin, Ivan and Blase, Xavier}, + journal={Journal of Chemical Theory and Computation}, + volume={16}, + number={3}, + pages={1742--1756}, + year={2020}, + publisher={ACS Publications} +} +@article{friedrich2019tetrahedron, + title={Tetrahedron integration method for strongly varying functions: Application to the GT self-energy}, + author={Friedrich, Christoph}, + journal={Physical Review B}, + volume={100}, + number={7}, + pages={075142}, + year={2019}, + publisher={APS} +} +@article{voora2020molecular, + title={Molecular electron affinities using the generalized Kohn--Sham semicanonical projected random phase approximation}, + author={Voora, Vamsee K}, + journal={The Journal of Physical Chemistry Letters}, + volume={12}, + number={1}, + pages={433--439}, + year={2020}, + publisher={ACS Publications} +} +@article{samal2022modeling, + title={Modeling nonresonant X-ray emission of second-and third-period elements without core-hole reference states and empirical parameters}, + author={Samal, Bibek and Voora, Vamsee K}, + journal={Journal of Chemical Theory and Computation}, + volume={18}, + number={12}, + pages={7272--7285}, + year={2022}, + publisher={ACS Publications} +} +@article{springer1998first, + title={First-principles T-matrix theory with application to the 6 eV satellite in Ni}, + author={Springer, M and Aryasetiawan, F and Karlsson, Krister}, + journal={Physical review letters}, + volume={80}, + number={11}, + pages={2389}, + year={1998}, + publisher={APS} +} +@article{ren2012resolution, + title={Resolution-of-identity approach to Hartree--Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions}, + author={Ren, Xinguo and Rinke, Patrick and Blum, Volker and Wieferink, J{\"u}rgen and Tkatchenko, Alexandre and Sanfilippo, Andrea and Reuter, Karsten and Scheffler, Matthias}, + journal={New Journal of Physics}, + volume={14}, + number={5}, + pages={053020}, + year={2012}, + publisher={IOP Publishing} +} +@article{gonze2009abinit, + title={ABINIT: First-principles approach to material and nanosystem properties}, + author={Gonze, Xavier and Amadon, Bernard and Anglade, P-M and Beuken, J-M and Bottin, Fran{\c{c}}ois and Boulanger, Paul and Bruneval, Fabien and Caliste, Damien and Caracas, Razvan and C{\^o}t{\'e}, Michel and others}, + journal={Computer Physics Communications}, + volume={180}, + number={12}, + pages={2582--2615}, + year={2009}, + publisher={Elsevier} +} +@article{wilhelm2016gw, + title={GW in the Gaussian and plane waves scheme with application to linear acenes}, + author={Wilhelm, Jan and Del Ben, Mauro and Hutter, Jürg}, + journal={Journal of chemical theory and computation}, + volume={12}, + number={8}, + pages={3623--3635}, + year={2016}, + publisher={ACS Publications} +} +@article{wilhelm2017periodic, + title={Periodic GW calculations in the Gaussian and plane-waves scheme}, + author={Wilhelm, Jan and Hutter, J{\"u}rg}, + journal={Physical Review B}, + volume={95}, + number={23}, + pages={235123}, + year={2017}, + publisher={APS} +} +@article{wilhelm2021low, + title={Low-scaling GW with benchmark accuracy and application to phosphorene nanosheets}, + author={Wilhelm, Jan and Seewald, Patrick and Golze, Dorothea}, + journal={Journal of Chemical Theory and Computation}, + volume={17}, + number={3}, + pages={1662--1677}, + year={2021}, + publisher={ACS Publications} +} +@article{forster2020low, + title={Low-order scaling g 0 w 0 by pair atomic density fitting}, + author={Förster, Arno and Visscher, Lucas}, + journal={Journal of chemical theory and computation}, + volume={16}, + number={12}, + pages={7381--7399}, + year={2020}, + publisher={ACS Publications} +} +@article{forster2021low, + title={Low-order scaling quasiparticle self-consistent GW for molecules}, + author={F{\"o}rster, Arno and Visscher, Lucas}, + journal={Frontiers in Chemistry}, + volume={9}, + pages={736591}, + year={2021}, + publisher={Frontiers Media SA} +} +@article{havu2009efficient, + title={Efficient O (N) integration for all-electron electronic structure calculation using numeric basis functions}, + author={Havu, Ville and Blum, Volker and Havu, Paula and Scheffler, Matthias}, + journal={Journal of Computational Physics}, + volume={228}, + number={22}, + pages={8367--8379}, + year={2009}, + publisher={Elsevier} +} +@article{kuhne2020cp2k, + title={CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations}, + author={K{\"u}hne, Thomas D and Iannuzzi, Marcella and Del Ben, Mauro and Rybkin, Vladimir V and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z and Sch{\"u}tt, Ole and Schiffmann, Florian and others}, + journal={The Journal of Chemical Physics}, + volume={152}, + number={19}, + year={2020}, + publisher={AIP Publishing} +} +@article{hedin1965new, + title={New method for calculating the one-particle Green's function with application to the electron-gas problem}, + author={Hedin, Lars}, + journal={Physical Review}, + volume={139}, + number={3A}, + pages={A796}, + year={1965}, + publisher={APS} +} +@article{golze2019gw, + title={The GW compendium: A practical guide to theoretical photoemission spectroscopy}, + author={Golze, Dorothea and Dvorak, Marc and Rinke, Patrick}, + journal={Frontiers in chemistry}, + volume={7}, + pages={377}, + year={2019}, + publisher={Frontiers Media SA} +} +@article{rojas1995space, + title={Space-time method for ab initio calculations of self-energies and dielectric response functions of solids}, + author={Rojas, HN and Godby, Rex William and Needs, RJ}, + journal={Physical review letters}, + volume={74}, + number={10}, + pages={1827}, + year={1995}, + publisher={APS} +} +@article{azizi2023time, + title={Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations}, + author={Azizi, Maryam and Wilhelm, Jan and Golze, Dorothea and Giantomassi, Matteo and Panad{\'e}s-Barrueta, Ram{\'o}n L and Delesma, Francisco A and Buccheri, Alexander and Gulans, Andris and Rinke, Patrick and Draxl, Claudia and others}, + journal={Journal of Open Source Software}, + volume={8}, + number={90}, + pages={5570}, + year={2023}, + publisher={Open Journals} +} +@article{duchemin2021cubic, + title={Cubic-scaling all-electron GW calculations with a separable density-fitting space--time approach}, + author={Duchemin, Ivan and Blase, Xavier}, + journal={Journal of Chemical Theory and Computation}, + volume={17}, + number={4}, + pages={2383--2393}, + year={2021}, + publisher={ACS Publications} +} +@article{graml2024low, + title={Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers}, + author={Graml, Maximilian and Zollner, Klaus and Hernang{\'o}mez-P{\'e}rez, Daniel and Faria Junior, Paulo E and Wilhelm, Jan}, + journal={Journal of Chemical Theory and Computation}, + volume={20}, + number={5}, + pages={2202--2208}, + year={2024}, + publisher={ACS Publications} +} +@article{forster2023two, + title={Two-component GW calculations: Cubic scaling implementation and comparison of vertex-corrected and partially self-consistent GW variants}, + author={Förster, Arno and van Lenthe, Erik and Spadetto, Edoardo and Visscher, Lucas}, + journal={Journal of chemical theory and computation}, + volume={19}, + number={17}, + pages={5958--5976}, + year={2023}, + publisher={ACS Publications} +} +@article{forster2021gw100, + title={GW100: A slater-type orbital perspective}, + author={Förster, Arno and Visscher, Lucas}, + journal={Journal of chemical theory and computation}, + volume={17}, + number={8}, + pages={5080--5097}, + year={2021}, + publisher={ACS Publications} +} + +@article{mattiat2018efficient, + title={Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation}, + author={Mattiat, Johann and Luber, Sandra}, + journal={The Journal of chemical physics}, + volume={149}, + number={17}, + year={2018}, + publisher={AIP Publishing} +} + + + + + + + + + + + + + + + + +@article{cdwac, +author = {Panadés-Barrueta, Ramón L. and Golze, Dorothea}, +title = {Accelerating Core-Level GW Calculations by Combining the Contour Deformation Approach with the Analytic Continuation of W}, +journal = {Journal of Chemical Theory and Computation}, +volume = {19}, 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Jarrod and + Mayorov, Nikolay and Nelson, Andrew R. J. and Jones, Eric and + Kern, Robert and Larson, Eric and Carey, C J and + Polat, {\.I}lhan and Feng, Yu and Moore, Eric W. and + {VanderPlas}, Jake and Laxalde, Denis and Perktold, Josef and + Cimrman, Robert and Henriksen, Ian and Quintero, E. A. and + Harris, Charles R. and Archibald, Anne M. and + Ribeiro, Ant{\^o}nio H. and Pedregosa, Fabian and + {van Mulbregt}, Paul and {SciPy 1.0 Contributors}}, + title = {{{SciPy} 1.0: Fundamental Algorithms for Scientific + Computing in Python}}, + journal = {Nature Methods}, + year = {2020}, + volume = {17}, + pages = {261--272}, + url = {https://doi.org/10.1038/s41592-019-0686-2}, + adsurl = {https://ui.adsabs.harvard.edu/abs/2020NatMe..17..261V}, + doi = {10.1038/s41592-019-0686-2}, +} + +@manual{Adler_Pade_Pade_Approximant_2015, +author = {Adler, Avraham}, +doi = {10.32614/CRAN.package.Pade}, +note = {R package version 1.0.7}, +title = {{Pade: Padé Approximant Coefficients}}, +url = {https://CRAN.R-project.org/package=Pade}, +year = {2015} +} + +@misc{Montmorency, + author = {Montmorency}, + publisher = {GitHub}, + year = {2014}, + journal = {GitHub repository}, + howpublished = {\url{https://github.com/Montmorency/pade-py}}, +} + +@misc{jjgoings, + author = {jjgoings}, + publisher = {GitHub}, + year = {2017}, + journal = {GitHub repository}, + howpublished = {\url{https://github.com/jjgoings/pade}}, +} + +@misc{bennosski, + author = {bennosski}, + publisher = {GitHub}, + year = {2019}, + journal = {GitHub repository}, + howpublished = {\url{https://github.com/bennosski/pade}}, +} + +@misc{mjp98, + author = {mjp98}, + publisher = {GitHub}, + year = {2022}, + journal = {GitHub repository}, + howpublished = {\url{https://github.com/mjp98/RobustPade.jl}}, +} \ No newline at end of file