diff --git a/.gitignore b/.gitignore
index 2daba2284e8ef42af5e37649a07c4adc61bc1f08..eb3b68338ae632f3bb23af50769a689fe15ce887 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,6 +1,6 @@
# # put this line in comment when presentation is finished
# # (no need to clutter repo history with intermediate slides PDFs)
-# **/presentation.pdf
+**/presentation.pdf
# emacs gitignore (_region_: auctex preview files)
*.el
diff --git a/presentation/backmatter/discussion.tex b/presentation/backmatter/discussion.tex
new file mode 100644
index 0000000000000000000000000000000000000000..17f279a13878da78f6d18359d1725941e068f56f
--- /dev/null
+++ b/presentation/backmatter/discussion.tex
@@ -0,0 +1,23 @@
+\begin{frame}[c,plain]
+ % \frametitle{}
+ \begin{center}
+ {\Large Discussion slides}
+ \end{center}
+\end{frame}
+
+\section*{Discussion}
+\label{sec:discussion}
+
+% KKR theory slide from mavropoulous dft20 kkr lecture; backup slides
+{
+ \setbeamercolor{background canvas}{bg=}
+ \includepdf[pages={15,17,19,27-28,30-31}]{../resources/fig/external/presentations/rwth-dft20/lecture-20-kkr/Lecture20_KKRGF-Method.pdf}
+}
+
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: "../presentation"
+%%% mode: flyspell
+%%% ispell-local-dictionary: "english"
+%%% End:
diff --git a/presentation/backmatter/references.tex b/presentation/backmatter/references.tex
new file mode 100644
index 0000000000000000000000000000000000000000..02b076a3bf1032226b14045a74f77ad6ba7c44e7
--- /dev/null
+++ b/presentation/backmatter/references.tex
@@ -0,0 +1,15 @@
+\section*{References}
+\label{sec:references}
+
+\begin{frame}[allowframebreaks, noframenumbering]
+ % reference: https://www.youtube.com/watch?v=E6pfvp4SIPY
+ \frametitle{References}
+ \printbibliography
+\end{frame}
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: "../presentation"
+%%% mode: flyspell
+%%% ispell-local-dictionary: "english"
+%%% End:
diff --git a/presentation/config/header.tex b/presentation/config/header.tex
new file mode 100644
index 0000000000000000000000000000000000000000..bbfc789a68074e1242be624b079f2726ce60e578
--- /dev/null
+++ b/presentation/config/header.tex
@@ -0,0 +1,408 @@
+%% ================================================================================
+%% Document class
+%% ================================================================================
+
+\documentclass[
+%%%%%%%%%% Start of customizable section %%%%%%%%%%
+english,
+ngerman,
+10pt,% supported values: 10pt, 11pt, 12pt
+aspectratio=169,% common values: 169, 1610, 43
+%%%%%%%%%% End of customizable section %%%%%%%%%%
+% handout % activate to compile without overlays
+]{beamer}
+\usetheme{Juelich}
+% \fzjset{title=allcaps} % to set the title in allcaps
+\fzjset{title=regular} % to set the title regular
+% \fzjset{subtitle=allcaps} % to set the title in allcaps for short text
+\fzjset{subtitle=regular} % to set the title regular and in a smaller font for long text
+% \fzjset{part=allcaps} % to set the part in allcaps for short text
+% \fzjset{part=regular} % to set the part regular and in a smaller font for long text
+% \fzjset{frametitle=allcaps} % to set the frametitle in allcaps for short text
+\fzjset{frametitle=regular} % to set the frametitle regular font for long text
+
+
+%% ================================================================================
+%% PDF Compilation options
+%% ================================================================================
+
+% Slides with speaking notes compilation
+% notes handling (see beamer userguide). choose one of the option (first=default)
+\usepackage{pgfpages}
+\setbeameroption{hide notes}
+% \setbeameroption{show only notes}
+% \setbeameroption{show notes on second screen=right} % right=default
+% \setbeameroption{show notes}
+
+
+%% ================================================================================
+%% Packages
+%% ================================================================================
+
+%% page setup
+\usepackage{changepage} % e.g. for adjusting left right margin;
+ % concrete use case:
+ % beamer input too wide tikz figure.
+ % reference:
+ % https://tex.stackexchange.com/a/308180
+
+
+
+% increase beamer footer font size (default: {5}, or {5}{7} (dunno what the 2nd
+% arg does.))
+\setbeamerfont{footline}{size=\fontsize{7}{9}\selectfont}
+
+%% ----------------------------------------------------------------------
+% language
+\usepackage[ngerman,main=english]{babel}
+\usepackage[babel]{csquotes} % language-aware quotes
+
+%% ----------------------------------------------------------------------
+% graphics, colors
+\usepackage{xcolor}
+\usepackage{graphics}
+\usepackage{subcaption} % for env subfigure
+
+\usepackage{spot} % spotlight highlighting for beamer
+ % unfortunately, doesn't always work correctly
+ % = unreliable.
+
+\usepackage{textpos} % for absolute positioning of any content
+
+% package caption: for adding captions to includegraphics figures via minipage
+% reference: https://tex.stackexchange.com/a/238641
+\usepackage[font=scriptsize,labelfont=it]{caption} % Required for specifying captions
+% figure captions in beamer: remove the prefix 'Figure' for captions.
+\captionsetup[figure]{labelformat=empty,justification=raggedright,singlelinecheck=false}
+
+
+\usepackage{tikz} % well, it's tikz. here currently used for:
+ % putting custom highlights on top of other
+ % things with absolute positioning (see
+ % user_macros -> hilibox).
+
+ % pgf and tikz configuration and sub-package loading
+
+% tikz setup config from jsc gsp18 presentation
+\usetikzlibrary{positioning,calc}
+\usetikzlibrary{mindmap,trees,shadows,arrows}
+\usetikzlibrary{arrows}
+\usetikzlibrary{fpu}
+\usetikzlibrary{3d}
+\usetikzlibrary{shapes}
+\usetikzlibrary{shapes.geometric}
+\usetikzlibrary{automata}
+\usetikzlibrary{decorations.markings}
+\usetikzlibrary{patterns}
+\usetikzlibrary{fit}
+\usetikzlibrary{backgrounds}
+\usetikzlibrary{matrix}
+\usetikzlibrary{scopes}
+\usetikzlibrary{shapes.symbols}
+\usetikzlibrary{arrows.meta}
+\usetikzlibrary{intersections}
+\usetikzlibrary{graphs, graphs.standard}
+\usetikzlibrary{chains}
+
+\newcommand{\includetikz}[1]{%
+ % \tikzsetnextfilename{#1}%
+ \input{Figures/#1.tikz}%
+}
+
+\tikzset{
+ invisible/.style={opacity=0},
+ visible on/.style={alt={#1{}{invisible}}},
+ alt/.code args={<#1>#2#3}{%
+ \alt<#1>{\pgfkeysalso{#2}}{\pgfkeysalso{#3}} % \pgfkeysalso doesn't change the path
+ },
+}
+
+% additional fzj colors from beamercolorthemejuelich.sty
+\definecolor{fzjblue50}{RGB}{0,91,130}
+\definecolor{fzjblue35}{RGB}{166,198,211}
+\definecolor{fzjblue30}{RGB}{178,206,217}
+\definecolor{fzjblue20}{RGB}{204,222,236}
+\definecolor{fzjblue10}{RGB}{229,239,242}
+\definecolor{fzjgray80}{RGB}{81,81,81}
+\definecolor{fzjgray50}{RGB}{156,156,156}
+\definecolor{fzjgray30}{RGB}{185,185,185}
+\definecolor{fzjgray20}{RGB}{204,204,204}
+\definecolor{fzjgray10}{RGB}{229,229,229}
+\definecolor{fzjgray05}{RGB}{242,242,242}
+\definecolor{fzjbranchred}{RGB}{212,45,18}
+\definecolor{fzjbranchyellow}{RGB}{230,175,17}
+\definecolor{fzjbranchblue}{RGB}{6,194,255}
+\definecolor{fzjlightred}{RGB}{198,141,132}
+\definecolor{fzjlightgreen}{RGB}{164,181,153}
+\definecolor{fzjlightyellow}{RGB}{235,212,167}
+
+
+% make \href / \url commands use linebreak for long links.
+% reference: https://tex.stackexchange.com/a/3034
+\PassOptionsToPackage{hyphens}{url}\usepackage{hyperref}
+
+\usepackage{hyperref}
+%% ----------------------------------------------------------------------
+% hyperref config
+\def\firstname{Johannes}
+\def\familyname{Wasmer}
+\def\FileAuthor{\firstname \familyname}
+\def\FileTitle{talk-mlpfpo24-wasmer}
+\def\FileSubject{Master colloquium}
+\def\FileKeyWords{density functional theory, machine learning, exchange interaction}
+% \def\FileCreator{\LaTeX}
+\def\FileCreator{FZJ PGI-1}
+
+\hypersetup{%
+ unicode, % enable Umlaute in pdf hyperlinks and the pdf toc
+ pdfauthor = \FileAuthor,%
+ pdftitle = \FileTitle,%
+ pdfsubject = \FileSubject,%
+ pdfkeywords = \FileKeyWords,%
+ pdfcreator = \FileCreator,%
+ pdfproducer = \FileCreator
+}
+
+% link colors
+\definecolor{url-links-color}{HTML}{2A1B81}
+\hypersetup{colorlinks,%
+ % linkcolor=,%
+ % urlcolor=url-links-color
+}
+
+%% ----------------------------------------------------------------------
+
+%% ----------------------------------------------------------------------
+% tables
+
+\usepackage{tabulary} % text-wrapping columns in tables; reference w. example:
+% https://en.wikibooks.org/wiki/LaTeX/Tables#The_tabulary_package
+
+\usepackage{booktabs} % opinionated table formats (toprule midrule bottomrule)
+\usepackage{colortbl}
+\usepackage{tabularx}
+
+\usepackage{booktabs,threeparttable}
+% example threeparttable:
+%
+% \begin{alertblock}{}
+% \begin{table}
+% \begin{threeparttable}[b]
+% % \caption{example table}
+% \begin{tabular}{ll}
+% \toprule
+% column A & column B \\
+% \midrule
+% first datapoint\tnote{1} & datapoint two \\
+% datapoint three & datapoint four \\
+% \bottomrule
+% \end{tabular}
+% \begin{tablenotes}
+% \item[1] Note one
+% \end{tablenotes}
+% \end{threeparttable}
+% \end{table}
+% \end{alertblock}
+
+
+% settings for the design of tables
+\arrayrulecolor{fzjblue}
+
+
+%% ----------------------------------------------------------------------
+% fonts, characters, symbols
+\usepackage{amsmath}
+\usepackage{bbold} % only for \mathbb{1} identity, for now
+\usepackage{latexsym} % replaces amssymb
+% \usepackage{fontawesome} % loads fancy web symbols 2016
+\usepackage{fontawesome5} % loads fancy web symbols 2022
+\usepackage{tipa} % allows to use \textpipe (for adjustable symbol |)
+
+% % note: commented out bm cause suddenly and without any changes in the
+% offending document, led to error 'Too many math alphabets used in version
+% normal' in a tikz picture which did not use bm, after having added some math
+% in another inputted tex file. could not make the error go away without
+% commenting out bm. for now, use \boldsymbol{} instead when needed.
+%
+% \usepackage{bm} % rec. way to write bold greek, eg \(f(\bm{x})=y\)
+% tell bm to limit its alphabet use, to avoid error 'Too many math alphabets
+% used in version normal'.
+% % reference: https://tex.stackexchange.com/a/243541
+% \renewcommand\hmmax{0}
+% \renewcommand\bmmax{0}
+
+\usepackage{siunitx} % scientific notation, SI units
+\sisetup{output-exponent-marker=\ensuremath{\mathrm{e}}} % print 1e6 as 1e6, not
+ % 1 x 10^6
+
+\usepackage{physics}
+% \usepackage{braket} % Dirac notation
+
+% commented out package braket, because ceriotti's cosmo/dirac-rep.tex for
+% structural representations uses the physics package whose dirac not. syntax
+% clashes with the one from braket. otherwise the braket package is preferred!
+%
+% if switching braket <-> physics, the code has to be updated.
+%
+% braket \braket{a|b} = physics \bra{a}\ket{b}
+% braket \braket{a|O|a} = physics \expval{O}{a}
+% etc.
+% %%%
+
+\usepackage{mhchem} % chemical formulae with \ce{H2O}
+
+
+%% ----------------------------------------------------------------------
+% lists
+
+\usepackage{enumitem} % control spacing in lists. reference:
+ % https://tex.stackexchange.com/a/10689.
+ % not used: beamer and enumitem don't mix. reference:
+ % https://tex.stackexchange.com/a/31524.
+ % instead, do it locally, like this:
+ % https://tex.stackexchange.com/a/12374.
+ % Or this:
+ % https://jayrobwilliams.com/posts/2019/10/better-beamer.
+
+% --------------------------------------------------
+% make itemize items evenly spaced and spread across page.
+% Note: this is only applied to item lists at the top level of a frame,
+% not if they are in another environment, e.g. columns. for that, use the
+% manual solutions above.
+% reference:
+% https://jayrobwilliams.com/posts/2019/10/better-beamer.
+\makeatletter
+\renewcommand{\itemize}[1][]{%
+ \beamer@ifempty{#1}{}{\def\beamer@defaultospec{#1}}%
+ \ifnum \@itemdepth >2\relax\@toodeep\else
+ \advance\@itemdepth\@ne
+ \beamer@computepref\@itemdepth% sets \beameritemnestingprefix
+ \usebeamerfont{itemize/enumerate \beameritemnestingprefix body}%
+ \usebeamercolor[fg]{itemize/enumerate \beameritemnestingprefix body}%
+ \usebeamertemplate{itemize/enumerate \beameritemnestingprefix body begin}%
+ \list
+ {\usebeamertemplate{itemize \beameritemnestingprefix item}}
+ {\def\makelabel##1{%
+ {%
+ \hss\llap{{%
+ \usebeamerfont*{itemize \beameritemnestingprefix item}%
+ \usebeamercolor[fg]{itemize \beameritemnestingprefix item}##1}}%
+ }%
+ }%
+ }
+ \fi%
+ \setlength\itemsep{\fill}
+ \ifnum \@itemdepth >1
+ \vfill
+ \fi%
+ \beamer@cramped%
+ \raggedright%
+ \beamer@firstlineitemizeunskip%
+}
+\def\enditemize{\ifhmode\unskip\fi\endlist%
+ \usebeamertemplate{itemize/enumerate \beameritemnestingprefix body end}
+ \ifnum \@itemdepth >1
+ \vfil
+ \fi%
+}
+\makeatother
+% --------------------------------------------------
+
+
+
+%% ----------------------------------------------------------------------
+% listings / code
+\usepackage{verbatim}
+\usepackage{fancyvrb} % for Verbatim env (change font size etc)
+
+% \usepackage{listings} % in presentation, prefer minted
+% \lstset{
+% basicstyle=\ttfamily\footnotesize,
+% breaklines=true}
+
+\usepackage{minted} % code listings with syntax highlighting
+ % (requires python)
+\newminted{python}{fontsize=\scriptsize,
+ linenos,
+ numbersep=8pt,
+ gobble=4,
+ frame=lines,
+ bgcolor=bg,
+ framesep=3mm}
+
+% bibliography
+\usepackage[citestyle=authoryear, bibstyle=authoryear,backend=biber]{biblatex}
+\addbibresource{../bibliography/bibliography.bib}
+
+% reduce footcite size.
+% (note: this reduces all footnote sizes. but in beamer, this is okay. web says
+% that alternative (ifffootnote) is discouraged, leads to redefinition conflicts.
+% Reference: bhttps://tex.stackexchange.com/a/27209)
+\renewcommand{\footnotesize}{\scriptsize}
+
+
+% %% ----------------------------------------------------------------------
+% % jupyter notebook TeX output config
+% % not used since too many changes. instead use minted for [In] and Verbatim
+% % env for output.
+% \input{config_jupyter-notebook}
+
+%% ----------------------------------------------------------------------
+% programming in TeX / LaTeX
+
+% package ifthen: LateX version of TeX control structures
+% (TeX: \if, \ifx, etc.; ifthen: \newboolean, \setbooleans, \ifthenelse, etc.)
+\usepackage{ifthen}
+
+%% ----------------------------------------------------------------------
+% Other packages / Miscellaneous
+
+\usepackage{etoolbox} % for 1) adjust toc line spacing, see below
+
+\usepackage{pdfpages} % for inserting external PDF slides
+ % reference https://tex.stackexchange.com/a/57455
+
+%% ================================================================================
+%% Other settings
+%% ================================================================================
+
+% toc: adjust beamer toc line spacing (tableofcontents).
+% description: patches the sectionintoc command: replace default with other value.
+% reason: default spacing was too large.
+% note: requires package etoolbox.
+% note: tried several solutions, this only one that worked.
+% reference: https://tex.stackexchange.com/a/51458
+\makeatletter
+\patchcmd{\beamer@sectionintoc}{\vskip1.5em}{\vskip0.5em}{}{}
+\makeatother
+
+% % toc: make toc appear only at begininng
+% \begin{frame}
+% \frametitle{Overview}
+% \tableofcontents
+% \end{frame}
+
+% toc: make toc appear between each section, make noncurrent entries transparent
+\AtBeginSection[]
+{
+ \begin{frame}
+ \frametitle{Outline}
+ \tableofcontents[currentsection]
+ \end{frame}
+}
+
+% toc: decrease transparency for noncurrent else too invisible
+% reference: https://esc-now.de/_/latex-beamer-klasse-transparenz-im-inhaltverzeichnis/?lang=en
+\setbeamertemplate{section in toc shaded}[default][60]
+\setbeamertemplate{subsection in toc shaded}[default][60]
+
+% footnotes: reset counter on every frame
+% reference: https://tex.stackexchange.com/a/530528
+\AtBeginEnvironment{frame}{\setcounter{footnote}{0}}
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: "../presentation"
+%%% mode: flyspell
+%%% ispell-local-dictionary: "english"
+%%% End:
diff --git a/presentation/config/user_macros.tex b/presentation/config/user_macros.tex
new file mode 100644
index 0000000000000000000000000000000000000000..e321e839e9f5416f84c76b83de63a53ce3fe1568
--- /dev/null
+++ b/presentation/config/user_macros.tex
@@ -0,0 +1,117 @@
+%% ================================================================================
+%% User macros
+%% ================================================================================
+
+% load text-embedded logos
+\input{../resources/fig/logos/logos.tex}
+% C++, Cpp
+\newcommand{\CC}{C\nolinebreak\hspace{-.05em}\raisebox{.4ex}{\footnotesize\bf +}\nolinebreak\hspace{-.10em}\raisebox{.4ex}{\footnotesize\bf +}}
+% \def\CC{{C\nolinebreak[4]\hspace{-.05em}\raisebox{.4ex}{\tiny\bf ++}}}
+
+% in text, render subpackages in resp. namespace's colorbox, just as in class
+% diagrams graphics. example: \codeJutools{aiida\_jutools.io}.
+% \newcommand{\codeMasci}[1]{\fcolorbox{fzjblack}{fzjlightblue}{\textcolor{fzjblack}{\texttt{#1}}}}
+\newcommand{\codeMasci}[1]{\fcolorbox{fzjblack}{fzjblue}{\textcolor{fzjwhite}{\texttt{#1}}}}
+\newcommand{\codeJutools}[1]{\fcolorbox{fzjblack}{fzjyellow}{\textcolor{fzjblack}{\texttt{#1}}}}
+\newcommand{\codeKkrMl}[1]{\fcolorbox{fzjblack}{fzjred}{\textcolor{fzjblack}{\texttt{#1}}}}
+
+% highlight box to put over any kind of content, using tikz absolute positioning.
+% by default the highlight box
+% has green border and transparent yellow fill color.
+%
+% Parameters: width,height,xposition,yposition (0,0 = page center).
+%
+%
+% examples:
+% \hilibox{12em}{1.2em}{14em}{4.7em} % draw flat box in upper right corner
+% \only<2->{\hilibox{1.2em}...as above...} % as above, but with overlay
+\tikzset{highlightbox/.style = {rectangle,draw=fzjgreen,fill=fzjyellow,fill
+ opacity=0.3,very thick}}
+\newcommand{\hilibox}[4]{
+ \begin{tikzpicture}[remember picture,overlay]
+ \tikzset{shift={(current page.center)},xshift=#3,yshift=#4}
+ \tikzset{hbsize/.style = {minimum width=#1,minimum height=#2}}
+ \node[highlightbox,hbsize,draw] {};%
+ \end{tikzpicture}
+}
+
+
+
+% LinAlg
+\newcommand*{\myvec}[1]{\ensuremath{\mathbf{#1}}} % vec
+\newcommand*{\myveci}[2]{\ensuremath{\mathbf{#1}_{#2}}} % vec w. idx. TODO repl.
+% with optional ifthenelse
+\newcommand*{\mydir}[1]{\ensuremath{\hat{\myvec{#1}}}} % direction
+
+\newcommand*{\vecr}{\ensuremath{\mathbf{r}}} % vec r
+\newcommand*{\lenr}{\ensuremath{r}} % length r
+\newcommand*{\dirr}{\ensuremath{\hat{\mathbf{r}}}} % direction r
+
+\newcommand*{\vecR}{\ensuremath{\mathbf{R}}} % vec R
+\newcommand*{\veck}{\ensuremath{\mathbf{k}}} % vec k
+
+
+\newcommand*{\TODO}[1]{{\color{red} \textbf{TODO} #1}} % in-text TODO
+
+
+
+% Phys
+
+% DFT
+\newcommand*{\dens}{\ensuremath{\rho}} % el density
+\newcommand*{\Ham}{\ensuremath{\mathcal{H}}} % el Hamiltonian
+\newcommand*{\GF}{\ensuremath{\mathcal{G}}} % Green Function
+\newcommand*{\SGM}{\ensuremath{\mathbf{G}}} % structural GF, matrix notation
+\newcommand*{\DeltaTM}{\ensuremath{\mathbf{\Delta\!t}}} % Delta t matrix
+
+
+% Other
+
+% vertical bar / pipe / midrule in text
+%
+% arguments: [vertical lift]{width}{height}
+% reference: https://tex.stackexchange.com/a/46520
+% \newcommand{\lpipe}{\rule[-0.4ex]{0.41pt}{2.3ex}}
+\newcommand{\lpipe}{\smash{\rule[-0.4ex]{0.41pt}{3.2ex}}}
+%
+% problem with this: without smash, affects line height.
+% with smash, is not centered to line anchored to line bottom.
+%
+% alternative: use math env:
+% \(\vert\) or \(\mid\)
+% \(\bm{\vert}\) for bold
+
+% beamer block with adjustable size
+% reference: https://latex.org/forum/viewtopic.php?t=2251
+\newenvironment<>{varblock}[2][\textwidth]{%
+ \setlength{\textwidth}{#1}
+ \begin{actionenv}#3%
+ \def\insertblocktitle{#2}%
+ \par%
+ \usebeamertemplate{block begin}}
+ {\par%
+ \usebeamertemplate{block end}%
+ \end{actionenv}}
+
+% beamer block with adjustable size, centered
+% reference: https://latex.org/forum/viewtopic.php?t=2251
+\newenvironment<>{varblockc}[2][\textwidth]{
+ \begin{center}
+ \begin{minipage}{#1}
+ \setlength{\textwidth}{#1}
+ \begin{actionenv}#3
+ \def\insertblocktitle{#2}
+ \par
+ \usebeamertemplate{block begin}}
+ {\par
+ \usebeamertemplate{block end}
+ \end{actionenv}
+ \end{minipage}
+ \end{center}}
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: "../presentation"
+%%% mode: flyspell
+%%% ispell-local-dictionary: "english"
+%%% End:
diff --git a/presentation/frontmatter/slides-repo.tex b/presentation/frontmatter/slides-repo.tex
new file mode 100644
index 0000000000000000000000000000000000000000..0d155124099e6031d00df3776c153c33209e2281
--- /dev/null
+++ b/presentation/frontmatter/slides-repo.tex
@@ -0,0 +1,20 @@
+% Slide slides repo % section frontmatter
+\begin{frame}[c,plain]
+ % \frametitle{Slides metadata}
+
+ \begin{center}
+ Talk held at tcd-spincomp group meeting for ongoing collaboration project
+ (\href{https://iffmd.fz-juelich.de/ZNjPGO_ASuOEZEv2pQynjQ#}{URL}).
+
+ \vspace*{2em}
+
+ Latest version of slides are \href{https://iffgit.fz-juelich.de/phd-project-wasmer/presentations/2024-07-22-talk-tcd-spincomp}{here}.
+ \end{center}
+\end{frame}
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: "../presentation"
+%%% mode: flyspell
+%%% ispell-local-dictionary: "english"
+%%% End:
diff --git a/presentation/frontmatter/titlepage.tex b/presentation/frontmatter/titlepage.tex
new file mode 100644
index 0000000000000000000000000000000000000000..b62338b21736f1ca99081a5e24dffb2ab8298b12
--- /dev/null
+++ b/presentation/frontmatter/titlepage.tex
@@ -0,0 +1,36 @@
+% Slide titlepage % Section frontmatter
+\titlegraphic{
+ % \vspace{3em}
+ \includegraphics[width=\paperwidth]{placeholder.jpg}
+ % \includegraphics[scale=0.4, width=\paperwidth]{../fig/aiida-kkr-ml/dg/plots/step4_completion_matrix_converged.png}
+ % \includegraphics[scale=0.4, trim={0em 0em 0em 0em}, clip]{../fig/aiida-kkr-ml/dg/plots/step4_completion_matrix_converged.png}
+}
+
+% \fzjset{title page=text}
+\title{Görlitz -- Jülich collaboration on MALA -- JuDFT}
+ % \subtitle{{\normalsize }}
+
+\author{Johannes Wasmer} % put your name here
+\institute[PGI-1]{PGI-1 Quantum Theory of Materials, FZ Jülich} % use your home
+% university
+
+% Two authors with different affiliations
+\author{\textbf{Johannes Wasmer}\inst{1} \and Lenz Fiedler\inst{2}
+ \and Philipp Rüßmann\inst{1} \and Attila Cangi\inst{2} \and Stefan
+ Blügel\inst{1}}
+\institute{\inst{1} FZ Jülich PGI-1\samelineand
+ \samelineand \inst{2} HZDR CASUS MLMD}
+\newcommand{\samelineand}{\quad}
+% affiliations without linebreak, reference https://tex.stackexchange.com/a/216433
+
+\date{\today} % should be fine. I will compile the talks on the day of the presentation
+
+% only use \maketitle to set your titlepage
+\maketitle
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: "../presentation"
+%%% mode: flyspell
+%%% ispell-local-dictionary: "english"
+%%% End:
diff --git a/presentation/mainmatter/introduction.tex b/presentation/mainmatter/introduction.tex
new file mode 100644
index 0000000000000000000000000000000000000000..0481035415935b54b93ac825dcb2a75ed78aeefe
--- /dev/null
+++ b/presentation/mainmatter/introduction.tex
@@ -0,0 +1,316 @@
+\section{Introduction}
+\label{sec:intro}
+
+% Slide my research organization % Section introduction
+\begin{frame}[c,plain]
+ \frametitle{My research organization}
+ % \framesubtitle{DAEMON, HDSLEE}
+ \vspace*{0em}
+ \begin{columns}[c]
+ % left side. Helmholtz.
+ \begin{column}{0.5\linewidth}
+ \textbf{\color{fzjblue}{Helmholtz Association}}
+ \begin{center}
+ \includegraphics[width=0.5\textwidth]{../resources/fig/external/helmholtz/helmholtz-centers-map-en-2024.png}%
+
+ {\small
+ \begin{itemize}
+ \item Largest of the four big non-university research organizations in
+ Germany, 45k employees
+ \item Basic \& applied research
+ \item Large facilities, accelerators, supercomputing, etc.
+ \end{itemize}
+ }
+
+ {\normalsize \href{https://www.helmholtz.de/en}{helmholtz.de/en}}
+ \end{center}
+ \end{column}
+ \vrule{}\hspace*{2em}
+ % right side. FZJ.
+ \begin{column}{0.5\linewidth}
+ \textbf{\color{fzjblue}{Julich Research Centre}}
+ \begin{center}
+ \includegraphics[width=1.0\textwidth]{../resources/fig/external/fzj/fzj/fzj-aerial-2023-2.jpg}%
+
+
+ {\small
+ \begin{itemize}
+ \item One of the largest in Europe, 7.5k employees
+ \item Research fields. Energy,
+ \textbf{\color{fzjblue}{{\footnotesize\faPlay{}} information}}, bioeconomy.
+ \item Site of first exascale computer in Europe (2024)
+ \end{itemize}
+ }
+
+ {\normalsize \href{https://www.fzj.de/en}{fzj.de/en}}
+ \end{center}
+ \end{column}
+ \end{columns}
+\end{frame}
+
+
+
+% Slide my research group % Section introduction
+\begin{frame}[c,plain]
+ \frametitle{My research group}
+ % \framesubtitle{Research group}
+ \vspace*{0em}
+ \begin{columns}[t]
+ % left side. QTM, Bluegel
+ \begin{column}{0.5\linewidth}
+ {\small \textbf{\color{fzjblue}{Division \enquote{Quantum Theory of
+ Materials}}}}
+
+ \vspace*{2.0em}
+
+ \begin{columns}[T]
+ \begin{column}{0.25\linewidth}
+ \includegraphics[width=1.0\linewidth]{../resources/fig/judft/profile-pictures/profile-picture-bluegel.jpeg}%
+
+ {\small
+ \href{https://www.fz-juelich.de/profile/bluegel_s}{Stefan Blügel}%
+
+ \href{https://orcid.org/0000-0001-9987-4733}{\logoOrcidId{}} \href{https://scholar.google.com/citations?user=qm_TP9YAAAAJ&hl=en}{\logoGoogleScholar{}} \href{https://www.linkedin.com/in/stefan-bl\%C3\%BCgel-4b448b177/}{\faLinkedin{}}
+
+ \textit{PhD advisor}
+ }
+ \end{column}
+ \begin{column}{0.75\linewidth}
+ \vspace{-0em}
+ \begin{center}
+ \includegraphics[width=0.3\linewidth]{../resources/fig/judft/gallery/Skyrmion_and_antiskyrmion_magnetic_configurations.jpg}%
+ \end{center}
+
+ \vspace{1em}
+
+ \textbf{Expertise} DFT, Quantum magnetism, Spintronics
+ \end{column}
+ \end{columns}
+ \end{column}
+
+ % \vrule{}\hspace*{0em}
+
+ % right side. Mat4QIT, Ruessmann
+ \begin{column}{0.5\linewidth}
+ {\scriptsize \faPlay{}} {\small \textbf{\color{fzjblue}{Group \enquote{Materials for Quantum
+ Information Technology}}}}
+
+ \vspace*{1.0em}
+
+ \begin{columns}[T]
+ \begin{column}{0.25\linewidth}
+ \includegraphics[width=1.0\linewidth]{../resources/fig/judft/profile-pictures/profile-picture-ruess.png}%
+
+ {\small
+ \href{https://www.fz-juelich.de/profile/ruessmann_p}{Philipp Rüßmann}
+
+ \href{https://orcid.org/0000-0002-6196-2700}{\logoOrcidId{}} \href{https://scholar.google.com/citations?user=ZoFQK6AAAAAJ&hl=en}{\logoGoogleScholar{}}
+ \href{https://github.com/PhilippRue}{\faGithub{}} \href{https://www.linkedin.com/in/philipp-ruessmann}{\faLinkedin{}}
+
+ \textit{Co-advisor}
+ }
+ \end{column}
+ \begin{column}{0.75\linewidth}
+ \vspace{-0em}
+ \begin{center}
+ \includegraphics[width=0.75\textwidth]{../resources/fig/presentation-2023-03/ruess/ruess-m4qit.pdf}\vspace*{0em}
+ \end{center}
+
+ \vspace{1em}
+
+ \textbf{Expertise} DFT, Superconductivity, Topological materials
+ \end{column}
+ \end{columns}
+
+ \end{column}
+ \end{columns}
+
+ % bottom. JuDFT codes
+ \vspace*{1em}\hrule{}\vspace*{0em}
+
+ \begin{center}
+ {\small \textbf{\color{fzjblue}{Code development}}}
+
+ \begin{columns}[t]
+ \begin{column}{0.20\linewidth}
+ \hspace*{0em}
+ \vspace*{1.0em}
+ \includegraphics[width=0.5\textwidth]{../resources/fig/logos/juDFT/FLEUR/fleur-cropped-no-url.png}%
+ \end{column}
+ \begin{column}{0.20\linewidth}
+ \hspace*{0em}
+ \vspace*{-1.0em}
+ \includegraphics[width=0.75\textwidth]{../resources/fig/logos/juDFT/Spirit/spirit-original-with-text.png}%
+ \end{column}
+ \begin{column}{0.20\linewidth}
+ \hspace*{0em}
+ \vspace*{-3.0em}
+ \includegraphics[width=0.75\textwidth]{../resources/fig/logos/juDFT/JuKKR/jukkr-cropped.png}%
+ \end{column}
+ \begin{column}{0.20\linewidth}
+ \hspace*{0em}
+ \vspace*{-3.0em}
+ \includegraphics[width=0.75\textwidth]{../resources/fig/logos/aiida/aiida.png}%
+ \end{column}
+ \end{columns}
+
+ \vspace*{0em}
+ {\large \faGithub{} \href{https://github.com/JuDFTteam}{JuDFTteam}}
+ \end{center}
+\end{frame}
+
+
+% Slide funding % Section introduction
+\begin{frame}[c,plain]
+ \frametitle{Research visit funding}
+ % \framesubtitle{DAEMON, HDSLEE}
+ \vspace*{-2em}
+ \begin{columns}[c]
+ \begin{column}{0.6\linewidth}
+ % left side. DAEMON Network
+ \begin{columns}[c]
+ \begin{column}{0.35\linewidth}
+ \vspace*{3em}
+ \begin{center}
+ % \includegraphics[width=0.7\textwidth]{../resources/fig/github/best-of-aml-thumbnail-2023-09-05.png}%
+ \includegraphics[width=1.0\textwidth]{../resources/fig/cost-daemon/daemon-working-groups-circle.png}%
+ \vspace*{1em}
+ Join via \\\large{\href{https://cost-daemon.eu/}{cost-daemon.eu}}
+ \end{center}
+ \end{column}
+
+ \begin{column}{0.6\linewidth}
+ \begin{center}
+ \includegraphics[width=0.15\textwidth]{../resources/fig/logos/cost-daemon/cost-daemon-logo-cropped.png}%
+ \hspace*{2em}
+ \includegraphics[width=0.3\textwidth]{../resources/fig/logos/cost-eu/cost-eu-logo-no-bg.png}%
+ \end{center}
+ \emph{DAEMON $\vert$ European network for data-driven materials science}\vspace*{1em}
+ {\footnotesize
+ \begin{itemize}
+ % \setlength\itemsep{1em}
+ \item[\textbf{WG1:}] Community standards: data, workflows and codes for materials design.
+ \item[\textbf{WG2:}] Representations and algorithms for materials design for “single-modality†use.
+ \item[\textbf{WG3:}] Multi-modal machine learning methods for advanced materials design.
+ \item[\textbf{WG4:}] Process-structure-property relationships in materials. Novel insights and applications.
+ \item[\textbf{WG5:}] Training, Dissemination, Exploitation, Outreach
+ \end{itemize}
+ }
+ \end{column}
+ \end{columns}
+ \end{column}
+ \vrule{}\hspace*{2em}
+ \begin{column}{0.3\linewidth}
+ \textbf{\color{fzjblue}{Graduate school}}
+ \begin{center}
+ \vspace*{1em}
+ \hspace*{-2em}\includegraphics[width=0.8\textwidth]{../resources/fig/logos/hds-lee/adapted/HDS_LEE_Logo_Solo_RGB_cropped.pdf}\vspace*{1em}
+ \hspace*{-2em}\includegraphics[width=0.8\textwidth]{../resources/fig/logos/hds-lee/adapted/HDS_LEE_Logo_Text_RGB_cropped.pdf}
+ \end{center}
+
+ \vspace*{1em}\hrule{}\vspace*{2em}
+
+ \textbf{\color{fzjblue}{European Joint Virtual Lab}}\vspace*{1em}
+ \includegraphics[width=0.8\textwidth]{../resources/fig/logos/aidas/AIDAS-72dpi-no-bg.png}%
+ % {\color{fzjblue}{on Artificial Intelligence, Data Analytics and Scalable Simulation}}
+
+ \end{column}
+ \end{columns}
+\end{frame}
+
+
+
+% Slide AiiDA engine % Section introduction
+\begin{frame}[plain,c]
+ % \frametitle{{\small AiiDA}}
+ \vspace*{2em}
+
+ \begin{columns}[c]
+ \begin{column}{0.3\linewidth}
+ \begin{center}
+ \includegraphics[width=1.0\linewidth]{../resources/fig/presentation-2023-06/aiida-card-aiida.net.png}%
+ \end{center}
+ \end{column}
+ \begin{column}{0.7\linewidth}
+ \begin{center}
+ \includegraphics[width=1.0\linewidth]{../resources/fig/aiida/aiida-node-types4.pdf}%
+ % \caption[AiiDA type hierarchy]{The simplified AiiDA process type (left) and
+ % database node type hierarchies (right). The lowest level shows example
+ % concrete types of the AiiDA-KKR plugin. Arrows indicate
+ % generalization (abstract base classes). Diamonds indicate aggregation: a
+ % \texttt{Process} creates a \texttt{ProcessNode}, a
+ % \texttt{KkrImpCalculation} acquires a \texttt{Code} object to locate its
+ % JuKKR binaries for execution.}%
+ \label{fig:aiida-node-types}%
+
+ \vspace*{1em}
+ \begin{columns}[t]
+ \begin{column}{0.35\linewidth}
+ \begin{center}
+ \textcolor{fzjgray50}{\faCogs{} Engine}
+ \end{center}
+ \end{column}
+ \begin{column}{0.55\linewidth}
+ \begin{center}
+ \textcolor{fzjgray50}{\faDatabase{} Database}
+ \end{center}
+ \end{column}
+ \end{columns}
+
+ \vspace{1em}
+ \end{center}
+ \end{column}
+ \end{columns}
+
+ \vspace*{2em}
+ \begin{center}
+ \large{\href{https://aiida.net}{aiida.net}}
+ \end{center}
+\end{frame}
+
+
+
+% Slide PhD project flowchart % Section phd-project
+\begin{frame}
+ \frametitle{My PhD project}
+ % frametitle notes: PhD project flowchart
+ \framesubtitle{\href{https://go.fzj.de/wasmer}{go.fzj.de/wasmer}}
+ \vspace*{0em}
+
+ \includegraphics[width=1.0\textwidth]{../resources/fig/presentation-2023-02/atomistic-ml/classification-of-atomistic-ml_presentation-2023-02_02-emph-both_ktikz.pdf}
+
+ \vspace*{2em}
+ \begin{columns}[t]
+ \hspace{1em}
+ \begin{column}{0.6\linewidth}
+ \begin{center}
+ Electronic structure emulator
+
+ for fast SCF convergence
+ \end{center}
+ \end{column}
+ \vrule{}
+ \hspace{1em}
+ \begin{column}{0.39\linewidth}
+ \begin{center}
+ Magnetic property prediction
+
+ for spin dynamics simulation
+ \end{center}
+ \end{column}
+ \end{columns}
+\end{frame}
+
+% Slide MTIs (magnetic topological insulators) % Section co-doping
+{
+ \setbeamercolor{background canvas}{bg=}
+ \includepdf[pages=1]{../resources/fig/presentation-2023-03/ruess/ruess-TIs.pdf}
+}
+
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: "../presentation"
+%%% mode: flyspell
+%%% ispell-local-dictionary: "english"
+%%% End:
diff --git a/presentation/mainmatter/kkr-jlcdm.tex b/presentation/mainmatter/kkr-jlcdm.tex
new file mode 100644
index 0000000000000000000000000000000000000000..5aea89a9f3b025be30a3627e442ab390e378aa61
--- /dev/null
+++ b/presentation/mainmatter/kkr-jlcdm.tex
@@ -0,0 +1,115 @@
+\section{KKR-JLCDM}
+\label{sec:kkr-jlcdm}
+
+% Slide outlook vimp-prediction % Section odds-and-ends
+\begin{frame}[plain]
+ \frametitle{Electronic structure emulator}
+ % frametitle notes: Vimp-prediction qnd
+
+ \begin{columns}[c]
+ \begin{column}{0.45\linewidth}
+ {\small
+ \textbf{Task} Predict electron potential difference \(\Delta
+ V_{imp}(\vec{r})\) \& use as initial guess for \logoAiida -KKR\logoKKRimpCircled{}\vspace{0.5em}
+
+ \textbf{Data} 10'000 single impurity in elemental crystal combinations
+ (\(60 \times 40\) elements) from DFT\vspace{0.5em}
+
+ \textbf{Challenges}
+ \begin{itemize}
+ \item[\textcolor{fzjblue}{\faFlag}] \textbf{Collaboration} Adapt the linear Jacobi-Legendre Charge Density
+ Model (JLCDM)\footcite{focassioLinearJacobiLegendreExpansion2023a} to
+ all-electron DFT
+ \item Large chemical feature space
+ \item From radial to full equivariant potential
+ \item Intermediate SCF results
+ \item Should be code-agnostic
+ \item From collinear to noco magnetism
+ \end{itemize}\vspace{0.5em}
+
+ }
+ \end{column}
+ \begin{column}{0.55\linewidth}
+ \begin{columns}
+ \begin{column}{0.25\linewidth}
+ \hspace*{2.0em}
+ % \begin{center}
+ \includegraphics[width=1.0\linewidth]{../resources/fig/theo/kkr-impurity-region.png}%
+ % \end{center}
+ \end{column}
+ \begin{column}{0.75\linewidth}
+ \hspace*{2.5em}
+ % \begin{center}
+ \includegraphics[width=0.75\textwidth]{../resources/fig/jukkr/kkr-scf/kkr-scf_with-description.pdf}
+ % \end{center}
+ \end{column}
+ \end{columns}
+
+
+ \hspace*{0.0em}
+ \includegraphics[width=1.0\linewidth]{../resources/fig/aiida-kkr-ml/da/potential_Hg_sf-1.0_logy-False_absval-False_zoom.png}
+
+ \hspace*{0.0em}
+ \includegraphics[width=1.0\linewidth]{../resources/fig/aiida-kkr-ml/da/potential_Hg_sf-1.0_logy-True.png}
+
+ % \hspace*{-0.0em}
+ \begin{center}
+ {\footnotesize \textcolor{fzjgray50}{Spherical impurity potentials in first Voronoi cell of \ce{Hg}:\ce{X}
+ embeddings,\\left upper to bottom right: \(V\), \(V\!-\!V^0\), \(|V|\), \(|V\!-\!V^0|\).}}
+ \end{center}
+
+ % \includegraphics[width=0.8\linewidth]{../resources/fig/aiida-kkr-ml/da/conv_heatmap_scale-factor_count_linscale.pdf}%
+ \end{column}
+ \end{columns}
+\end{frame}
+
+\begin{frame}[plain]
+ % \frametitle{Dataset analysis}
+ % \framesubtitle{}
+ \emph{Single-impurity database} \(\boldsymbol{\vert}\) Charge doping
+ \vspace{-1em}
+ \begin{center}
+ \includegraphics[width=0.88\textwidth]{../resources/fig/aiida-kkr-ml/da/conv_heatmap_charge-neutrality-imp_linscale.pdf}%
+ \end{center}
+\end{frame}
+
+\begin{frame}[plain]
+ \frametitle{Atom-based JLCDM}
+
+ \begin{itemize}
+ \item The full KKR potential is expanded in real-space Voronoi
+ (Wigner-Seitz) cells around each atom and convoluted with shape functions
+
+
+ \[
+ V(\vec{r}) = \sum_L V_L(r) Y_L(\vec{r}) \quad \text{with} \quad V_{L L'}(r) = \sum_{L''} C_{L L' L''} V_{L''}(r)
+ \]
+ % side notes. C_L1L2 = Clebsch-Gordan, C_L1L2L3 = Gaunt coefficients
+
+\[
+V^n(\vec{r}) = V(\vec{r} + \vec{R}^n) \Theta(\vec{r}) \quad \text{with} \quad \Theta(\vec{r}) = \sum_L \Theta_L^n(r) Y_L(\vec{r})
+\]
+\item Idea: Expand the Jacobi-Legendre grid description at each atom, instead of
+ each grid point.
+
+
+\[
+V(\vec{r}) = \sum_{i} \sum_{n} a_n \tilde{P}_{n}^{ig}
++\sum_{ij}\sum_{n_1,n2,L} a_{n_1,n_2,i} \bar{P}_{n_1}^{ig} \bar{P}_{n_2}^{ij} P_{L}^{ijg}
+\]
+
+\[
+\text{Angular expansion}\quad \int P_L ( \hat{r}_{gi} \cdot \hat{r}_{gj} ) Y (
+\hat{r}_{gi} ) \, \text{d} \hat{r} \longrightarrow \int P_L ( \hat{r}_{ij} \cdot \hat{r}_{ig} ) Y ( \hat{r}_{ig} ) \, \text{d} \hat{r}
+\]
+ \end{itemize}
+\end{frame}
+
+
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: "../presentation"
+%%% mode: flyspell
+%%% ispell-local-dictionary: "english"
+%%% End:
diff --git a/presentation/mainmatter/kkr-theory.tex b/presentation/mainmatter/kkr-theory.tex
new file mode 100644
index 0000000000000000000000000000000000000000..ecbb168e84db7ff4f4ce58a76b312750af98a00a
--- /dev/null
+++ b/presentation/mainmatter/kkr-theory.tex
@@ -0,0 +1,53 @@
+\section{The KKR method}
+\label{sec:kkr}
+
+\begin{frame}[c,plain]
+ % \frametitle{}
+ \begin{center} {\Large The Korringa-Kohn-Rostoker Green Function (KKR)
+ method}\footnote{Slides by Prof. Dr. Phivos Mavropoulos, National and
+ Kapodistrian University of Athens, from his guest lecture, given January
+ 19, 2021, in the graduate course \enquote{Density Functional Theory and
+ Electronic Structure}, held by Prof. Dr. Stefan Blügel, at RWTH Aachen
+ University, winter semester 2020 / 2021.}
+ \end{center}
+\end{frame}
+
+
+% KKR theory slide from mavropoulous dft20 kkr lecture
+{
+ \setbeamercolor{background canvas}{bg=}
+ \includepdf[pages={5-8,10-14,18,21-22}]{../resources/fig/external/presentations/rwth-dft20/lecture-20-kkr/Lecture20_KKRGF-Method.pdf}
+}
+
+% Slide AiiDA-KKR workflows % kkr-theory
+\begin{frame}[plain,c]
+ % \frametitle{\logoAiida{}-KKR workflows\footcite{russmannAiiDAKKRPluginIts2021}}
+ \frametitle{\logoAiida{}-KKR workflows}
+ \vspace*{0em}
+ \begin{columns}[t]
+ \vspace*{-1em}
+ \begin{column}{0.3\linewidth}
+ % {\footnotesize Single impurity}
+ \begin{center}
+ \includegraphics[width=0.95\linewidth]{../resources/fig/presentation-2023-03/ruess/ruess-aiida-kkr-paper-workflow-c.pdf}\footcite{russmannAiiDAKKRPluginIts2021}
+ \end{center}
+ \end{column}
+ \begin{column}{0.5\linewidth}
+ \vspace*{-2em}
+ \begin{center}
+ \includegraphics[width=0.8\textheight]{../resources/fig/aiida-kkr/graph//kkr_imp_wc.pdf}%
+ \end{center}
+ % \framezoom<1><2>(3.5cm,0.5cm)(4.5cm,3.25cm) % upper part, kkr_scf workflow
+ % \framezoom<1><3>(4.5cm,3.5cm)(4.5cm,5.25cm) % lower part, kkr_imp workflow
+ \end{column}
+\end{columns}
+\vspace*{-0em}
+\end{frame}
+
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: "../presentation"
+%%% mode: flyspell
+%%% ispell-local-dictionary: "english"
+%%% End:
diff --git a/presentation/presentation.tex b/presentation/presentation.tex
new file mode 100644
index 0000000000000000000000000000000000000000..9e241c588b60b749b9a32efd18cc6b8b181dae68
--- /dev/null
+++ b/presentation/presentation.tex
@@ -0,0 +1,194 @@
+% input packages to load, custom user macros
+\input{config/header}
+\input{config/user_macros}
+
+%% ================================================================================
+%% Compilation
+%% ================================================================================
+
+% Remark: For compilation with speaking notes, 1) see
+% ./notes/speaking/Speakin_Notes.org > Presentation notes setup.
+% 2) To switch, see PDF Compilation options below.
+
+%% ================================================================================
+%% References
+%% ================================================================================
+
+%% ----------------------------------------------------------------------
+%% Basics
+
+% beamertheme-juelich tutorial
+% texdoc -s juelich
+
+% Figures and graphics in beamer
+% https://latex-beamer.com/tutorials/beamer-figure/
+
+% Overlays in beamer
+% https://latex-beamer.com/tutorials/overlays/
+% https://www.overleaf.com/learn/latex/Beamer_Presentations%3A_A_Tutorial_for_Beginners_(Part_4)%E2%80%94Overlay_Specifications
+% https://www.texdev.net/2014/01/17/the-beamer-slide-overlay-concept/
+
+% beamer slides design tips
+% https://paulgp.github.io/beamer_tips.pdf
+
+%% ----------------------------------------------------------------------
+%% Code listings in beamer.
+
+%
+% There are two package options: listings (traditional) and minted (modern).
+% Here, we use minted because we think it looks more like what we are used to
+% from our IDE.
+%
+% General references:
+% - https://de.overleaf.com/learn/latex/Code_listing
+% - https://de.overleaf.com/learn/latex/Code_Highlighting_with_minted
+%
+% Some general notes on getting minted to work.
+%
+% minted use the pygment Python library, so Python has to be installed with that
+% library. When LaTeX compiler is called, it has to be called with the
+% -shell-escape option. If you use Emacs AucTeX, see wasmer's init.el file for how to
+% do this.
+%
+% When using minted with beamer, frames with minted listings in them must be
+% declared fragile. Fragile frames can't have overlays. There exist some
+% workarounds for that:
+% - https://nochair.net/posts/2011/05-05-fragile-latex-beamer.html
+% - https://felix11h.github.io/blog/latex-beamer-minted
+% - https://github.com/fx-latex/template_beamer-minted
+% - https://tex.stackexchange.com/questions/26917/beamer-vs-minted-overlays/51618
+
+
+%% ================================================================================
+%% Troubleshooting
+%% ================================================================================
+
+% % move wide figure to the left on the slide:
+%
+% option 1): with hspace*
+% % put a line \hspace* above the \includegraphics. example:
+% \begin{center}
+% \hspace*{-0.45cm}
+% \includegraphics<1>[width=1.05\textwidth]{fig/mybigfig1.pdf}%
+% \includegraphics<2-3>[width=1.05\textwidth]{fig/mybigfig2}%
+% \end{center}
+%
+% option 2): with changepage package.
+% if hspace doesn't work, try this (see texdoc -s changepage for MWE)
+% \begin{adjustwidth*}{-1em}{-1em} ...
+%%
+
+% Correct figure positioning with overlays:
+% terminate each includegraphics with a '%'.
+% https://stackoverflow.com/a/51708242/8116031
+
+% Correct figure positioning with figure plus text overlays:
+% Wrap the text in an overprint env. This works like itemize, where \item is
+% replaced by \onslide commands:
+% \begin{overprint}
+% \onslide<1>
+% Some text.
+% \onslide<2>
+% Some text. \\ But multiline.
+% \end{overprint}
+% % some figure
+% The example above will make the text appear one after the other in the same place.
+
+% Absolute positioning
+%
+% one option is to use the textpos package (for all kind of content).
+%
+% another is to use one of these tikz snippets
+% https://www.ellipsix.net/blog/2012/12/absolute-positioning-in-tikz-and-beamer.html
+% https://newbedev.com/absolute-positioning-in-beamer
+% https://tex.stackexchange.com/a/244103
+% e.g. used below for creating custom macro: highlight boxes for all kind of
+% content. a simpler implementation for that (but only for on top of graphics)
+% is here: https://tex.stackexchange.com/a/8917.
+%
+
+% short format citations / references on slide in footnote
+%
+% in preamble: \usepackage[citestyle=authoryear,bibstyle=authortitle,backend=biber]{biblatex}
+% in document: \footcite{myref}.
+% reference: https://tex.stackexchange.com/a/356169
+%
+% more tips on citations / using biblatex in beamer:
+%
+% % yt > Federico Tartarini > Beamer LaTeX course > References and bibliography
+% https://www.youtube.com/watch?v=E6pfvp4SIPY
+%
+% % wikibooks > latex/presentations > references
+% https://en.wikibooks.org/wiki/LaTeX/Presentations#References_(Beamer)
+%
+% % reduce fontsize of \footcite{}
+% https://tex.stackexchange.com/a/27209
+%
+% % get rid of 'visited on' text in printed bibliography
+% https://tex.stackexchange.com/a/400385
+%
+% % examples of biblatex styles
+% https://de.overleaf.com/learn/latex/Articles/Getting_started_with_BibLaTeX
+%
+% biblatex cheatsheet
+% http://tug.ctan.org/info/biblatex-cheatsheet/biblatex-cheatsheet.pdf
+%
+
+% tikz input error:
+% ERROR: Package PGF Math Error: Unknown operator `o' or `of' (in '2em of dim').
+%
+% Adapted tikz figure from class diag figures in jsc gsp18 presentation.
+% for figures \input{../fig/presentation/classification-of-atomistic-ml*.tikz.
+% When inputting more than one, got the weird error above.
+% Error disappeared when put here (header = global config) the config from gsp
+% config.d/pgf-tikz.tex (header: search 'tikz setup config from jsc gsp18
+% presentation'). Possible cause: https://tex.stackexchange.com/a/94396 says
+% that should have used the positioning library cause that provides the 'of'
+% keyword. But I do that already in the local figure setup. so it must be
+% something else in there.
+%
+% Selective \usetikzlibrary commenting revealed that missing import of the library
+% 'chains' in the document preamble is responsible instead, not 'positioning'.
+% If 'chains' is only imported in the local figure setups, the error remains.
+%
+
+%% ================================================================================
+%% Document
+%% ================================================================================
+\begin{document}
+
+% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% FRONTMATTER
+% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+\input{frontmatter/titlepage}
+% \input{frontmatter/slides-repo}
+
+% slide outline % Section frontmatter
+% \AtBeginSection[]{} % prevent TOC being printed before every section (default)
+\begin{frame}[t]
+ \frametitle{Outline}
+ \tableofcontents
+\end{frame}
+
+% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% MAINMATTER
+% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+\input{mainmatter/introduction}
+\input{mainmatter/kkr-theory}
+\input{mainmatter/kkr-jlcdm}
+
+% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% BACKMATTER
+% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+\input{backmatter/discussion}
+\input{backmatter/references}
+
+\end{document}
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: t
+%%% End: