diff --git a/README.org b/README.org
index d2c4251eaf7a8c9be2f92f6ffd9caf338b72cb22..1ee6a53c94a38bf2b369d19bbe4d34f58596e118 100644
--- a/README.org
+++ b/README.org
@@ -7,4 +7,4 @@ Johannes Wasmer's PhD project ([[https://go.fzj.de/phd-project-wasmer][URL]]).
[[file:notes/speaking-notes.org][Speaking notes]].
-[[file:notes/tcd-spincomp-talk-notes.org][Development notes]].
+[[file:notes/hdslee-retreat-talk-notes.org][Development notes]].
diff --git a/notes/hdslee-retreat-talk-notes.org b/notes/hdslee-retreat-talk-notes.org
new file mode 100644
index 0000000000000000000000000000000000000000..6793a9d25dace7484b43f4d034096d4a863504b2
--- /dev/null
+++ b/notes/hdslee-retreat-talk-notes.org
@@ -0,0 +1,63 @@
+#+SETUPFILE: ../.config.org
+#+TITLE: hdslee-retreat-talk-notes
+#+SUBTITLE:
+#+DATE: <2024-09-06 Fri>
+# #+DATE: \today
+#+ARCHIVE: hdslee-retreat-talk-notes_archive.org::
+#+OPTIONS: auto-id:t
+* [[file:../README.org][Up]]
+:PROPERTIES:
+:CUSTOM_ID: h-F797776B-B5E3-4755-BF09-4B3E6B91C908
+:END:
+* Table of Contents :TOC_2_gh:noexport:
+:PROPERTIES:
+:CUSTOM_ID: h-ED1AF545-7A2F-4CE6-8536-5904B044BC74
+:END:
+- [[#up][Up]]
+- [[#project-management][Project management]]
+ - [[#event-info][Event info]]
+ - [[#workflow][Workflow]]
+ - [[#checklists-00][Checklists]]
+- [[#slides][Slides]]
+- [[#journal][Journal]]
+
+* Project management
+:PROPERTIES:
+:CUSTOM_ID: h-57C847F3-BB22-4389-9E9F-F4C827FFBFF3
+:END:
+** Event info
+:PROPERTIES:
+:CUSTOM_ID: h-F4673113-AB4A-4A8D-B32B-511AAC82AE63
+:END:
+- Talk time: ca. 15-20 minutes, 5 minutes discussion
+- Audience size: HDSLEE PIs and DRs, ~50
+- Audience type: data science researchers from life, earth, energy research
+** Workflow
+:PROPERTIES:
+:CUSTOM_ID: h-CD129722-7E74-44FB-9AD3-8C17D9E9F74B
+:END:
+** Checklists [0/0]
+:PROPERTIES:
+:CUSTOM_ID: h-2E64B36D-89F7-489B-BBFA-37AE2EC0B74E
+:END:
+* Slides
+:PROPERTIES:
+:CUSTOM_ID: h-09980DCF-1F56-492B-BED2-FF33078B4927
+:END:
+General ideas of slide arrangement per section.
+
+| No | Section | Title | Intent |
+|----+--------------+-------------+--------|
+| -2 | frontmatter | titlepage | |
+| -1 | frontmatter | slides repo | |
+| 0 | frontmatter | outline | |
+|----+--------------+-------------+--------|
+| | introduction | | |
+|----+--------------+-------------+--------|
+| | | | |
+|----+--------------+-------------+--------|
+| | discussion | | |
+* Journal
+:PROPERTIES:
+:CUSTOM_ID: h-B08CDFB2-F592-4DE9-8F46-01D6C52E9514
+:END:
diff --git a/notes/speaking-notes.org b/notes/speaking-notes.org
new file mode 100644
index 0000000000000000000000000000000000000000..b6d260a9d0791f169088cbe7d12ec3ee8babc888
--- /dev/null
+++ b/notes/speaking-notes.org
@@ -0,0 +1,11 @@
+#+SETUPFILE: ../.config.org
+#+TITLE: speaking-notes
+#+SUBTITLE:
+#+DATE: <2024-09-06 Fri>
+# #+DATE: \today
+#+ARCHIVE: speaking-notes_archive.org::
+#+OPTIONS: auto-id:t
+* [[file:../README.org][Up]]
+:PROPERTIES:
+:CUSTOM_ID: h-7B7128EA-13A8-4FF0-84CF-549447EC8171
+:END:
diff --git a/presentation/backmatter/discussion.tex b/presentation/backmatter/discussion.tex
new file mode 100644
index 0000000000000000000000000000000000000000..7246704bf0985688074761165c527836cd1ef5be
--- /dev/null
+++ b/presentation/backmatter/discussion.tex
@@ -0,0 +1,18 @@
+\begin{frame}[c,plain]
+ % \frametitle{}
+ \begin{center}
+ {\Large Discussion slides}
+ \end{center}
+\end{frame}
+
+\section*{Discussion}
+\label{sec:discussion}
+
+
+
+%%% 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..918d5d6b6a77e310a9182df6c121e83f332df52a
--- /dev/null
+++ b/presentation/frontmatter/slides-repo.tex
@@ -0,0 +1,19 @@
+% Slide slides repo % section frontmatter
+\begin{frame}[c,plain]
+ % \frametitle{Slides metadata}
+
+ \begin{center}
+ Talk held at HDS-LEE Retreat 2024 (\href{https://www.hds-lee.de/events/hds-lee-retreat-2024/}{URL}).
+
+ \vspace*{2em}
+
+ Latest version of slides are \href{https://iffgit.fz-juelich.de/phd-project-wasmer/presentations/2024-09-09-talk-hds-lee-retreat}{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..6d47f90aecc22168decfadc465beaf25e4832ab7
--- /dev/null
+++ b/presentation/frontmatter/titlepage.tex
@@ -0,0 +1,35 @@
+% 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{From physics to physics-AI hybrids in quantum materials simulation}
+ % \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 Philipp Rüßmann\inst{2,1} \and Ira
+ Asent\inst{3} \and Stefan Blügel\inst{1}}
+\institute{\inst{1} Forschungszentrum Jülich \samelineand
+ \samelineand \inst{2} University of Würzburg \samelineand \inst{3} Aarhus University}
+\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/presentation.tex b/presentation/presentation.tex
new file mode 100644
index 0000000000000000000000000000000000000000..c05069e7f708c2b1cc0a7746ebba824af711f461
--- /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: