.gitignore

 # # 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

presentation/backmatter/discussion.tex

@@ -8,6 +8,177 @@
 \section*{Discussion}
 \label{sec:discussion}
 
+% Slide MTIs (magnetic topological insulators) % Section co-doping
+{
+  \setbeamercolor{background canvas}{bg=}
+  \includepdf[pages=1]{../resources/fig/presentation-2023-03/ruess/ruess-TIs.pdf}
+}
+
+% Slide study design % Section co-doping
+\begin{frame}[plain,c]
+  \frametitle{Magnetic co-doping of topological insulators\footfullcite{mozumderHighthroughputMagneticCodoping2024}}
+
+  \hspace*{1em} \ce{Bi2Te3} \hspace*{3em} Dimer clusters of \(3d\), \(4d\) transition
+  metal defects\vspace*{-1em}
+
+  \begin{columns}[c]
+    \hspace*{1em}
+    \begin{column}{0.6\textwidth}
+      \begin{center}
+        \includegraphics[width=0.35\textheight]{../resources/fig/external/papers/mozumderHighthroughputMagneticCodoping2024/processed/Fig1-a.pdf}%
+      \hspace*{-0.5em}
+        \includegraphics[width=0.80\textwidth]{../resources/fig/external/papers/mozumderHighthroughputMagneticCodoping2024/processed/FigA3-extract-6.pdf}%
+      \end{center}
+    \end{column}
+    \hspace*{3em}
+    \begin{column}{0.4\textwidth}
+      {\small
+        Single-impurity dabase, N=2'000.
+        \href{https://go.fzj.de/judit}{go.fzj.de/judit}\vspace*{1em}
+
+        Dimer database (this), N=2'000.\vspace*{3em}
+
+        Co-doping can help to control
+
+        \begin{itemize}
+        \item critical \(T_c\) of QAHE
+        \item exchange splitting \(\Delta_{xc}\)
+        \item long-range magnetic ordering
+        \end{itemize}\vspace*{1em}
+
+        for applications in spintronics and
+
+        fault-tolerant quantum computing.
+      }
+    \end{column}
+  \end{columns}
+
+\end{frame}
+
+% Slide KKRimp theory % Section co-doping
+\begin{frame}
+  \frametitle{Impurity embeddings with Korringa-Kohn-Rostoker}
+  \begin{columns}
+    \hspace{0.5em}
+    \begin{column}{.58\textwidth}
+      \begin{columns}
+        \begin{column}{.38\textwidth}
+          Green function\\
+          \(\GF(E) = (E - \Ham)^{-1}\)
+        \end{column}
+        \begin{column}{.45\textwidth}
+          Perturbed system\\
+          \(\Ham = \Ham^0 + \Delta V\)
+        \end{column}
+      \end{columns}
+
+      \vspace{0.5em}
+
+      \begin{block}{{\small The KKR SCF cycle}}
+        \vspace{0.5em}
+        % \begin{center}
+        \input{../resources/fig/jukkr/kkr-scf/kkr-scf.tikz}
+        % \end{center}
+      \end{block}
+
+      \vspace{1.5em}
+
+      \begin{columns}
+        \begin{column}{.5\textwidth}
+          Observables \(\langle \mathcal{O} \rangle =\)\\
+          \(-\frac{1}{\pi} \text{Im} \text{Tr} \int_{-\infty}^{E_F} \,dE \
+          \mathcal{O} G(E)\)
+        \end{column}
+        \begin{column}{.5\textwidth}
+          Electron density \(\langle \dens(\vecr) \rangle =\)\\
+          \(-\frac{1}{\pi} \text{Im} \int_{-\infty}^{E_F} \,dE \ G(\vecr, \vecr,
+          E)\)
+        \end{column}
+      \end{columns}
+    \end{column}
+
+    \begin{column}{.44\textwidth}
+      \begin{center}
+        \vspace{-2em}
+        \hspace*{2em}
+        \includegraphics[width=0.9\textwidth]{../resources/fig/theo/kkr-impurity-region.pdf}%
+      \end{center}
+    \end{column}
+  \end{columns}
+  % Bla bla \cite{russmannAiiDAKKRPluginIts2021}.
+\end{frame}
+
+
+% Slide AiiDA-KKR workflows % Section co-doping
+\begin{frame}[plain,c]
+  \frametitle{\logoAiida{}-KKR workflows\footcite{russmannAiiDAKKRPluginIts2021}}
+  \vspace*{-1em}
+  \begin{columns}[t]
+    \hspace*{-2em}
+    \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}
+      \end{center}
+    \end{column}
+    \begin{column}{0.5\linewidth}
+    \hspace*{-3em}
+      \begin{center}
+        % {\footnotesize \(N+1\) impurities}
+        \includegraphics[width=1.0\linewidth]{../resources/fig/external/papers/mozumderHighthroughputMagneticCodoping2024/processed/FigA2-no-subfigure-labels.pdf}%
+      \end{center}
+    \end{column}
+  \end{columns}
+  \vspace*{-0em}
+  \begin{flushright}
+    Extended Heisenberg Hamiltonian.
+    \(H = -\frac{1}{2}\sum_{i,j}J_{ij} \, \vec{S}_i \cdot \vec{S}_j
+    -\frac{1}{2}\sum_{i,j}\vec{D}_{ij} \cdot \left( \vec{S}_i \times \vec{S}_j \right)
+    \)
+
+    Exchange constants from method of infinitesimal rotations\footcite{liechtensteinLocalSpinDensity1987}.
+    \( % Liechtenstein infinitesimal roation Jij from KKR-GF
+    \mathcal{J}_{ij} = -\frac{1}{\pi} \operatorname{Im} \int_{-\infty}^{E_F}
+    \mathrm{d} E \operatorname{Tr}[\delta t_i G_{ij} \delta t_j G_{ji}]
+    \)
+  \end{flushright}
+\end{frame}
+
+% Slide results Jijs 1 % Section co-doping
+{
+  \setbeamercolor{background canvas}{bg=}
+  \includepdf[pages=1]{../resources/fig/external/papers/mozumderHighthroughputMagneticCodoping2024/originals/Fig4.pdf}
+}
+
+% Slide results Jijs 2 % Section co-doping
+{
+  \setbeamercolor{background canvas}{bg=}
+  \includepdf[pages=1]{../resources/fig/external/papers/mozumderHighthroughputMagneticCodoping2024/originals/FigA4.pdf}
+}
+
+
+% Slide results long-range % Section co-doping
+\begin{frame}
+  \frametitle{Long-range magnetic ordering}
+  \vspace*{-1em}
+  % \framesubtitle{Results}
+  \begin{columns}[t]
+    \begin{column}{0.5\linewidth}
+      \begin{center}
+        \hspace*{3em} \(J_{ij}\) decay with distance
+
+        \includegraphics[width=1.0\linewidth]{../resources/fig/external/papers/mozumderHighthroughputMagneticCodoping2024/processed/Fig5-inset.pdf}%
+      \end{center}
+    \end{column}
+    \begin{column}{0.5\linewidth}
+      \begin{center}
+        Mean-field \(T_c\) for all impurity combinations
+
+        \includegraphics[width=0.75\linewidth]{../resources/fig/external/papers/mozumderHighthroughputMagneticCodoping2024/processed/Fig6-b.pdf}%
+      \end{center}
+    \end{column}
+  \end{columns}
+\end{frame}
 
 
 %%% Local Variables:

presentation/mainmatter/jij-prediction.tex

 \section{Machine learning magnetic exchange interactions}
 \label{sec:ml-exc-inter}
 
-\begin{frame}
-  \frametitle{TODO}
 
-  \TODO{Add slides:}
+% Slide jij-prediction
+\begin{frame}[plain,c]
+  \frametitle{Magnetic property prediction}
+  % \framesubtitle{}
+  \vspace*{0em}
+  \begin{columns}[c]
+    \begin{column}{0.48\linewidth}
+      % \begin{center}
+      \includegraphics[width=1.0\linewidth]{../resources/fig/external/papers/mozumderHighthroughputMagneticCodoping2024/processed/Fig4-clip-2x2-a.pdf}%
+      % \end{center}
+    \end{column}
+    \begin{column}{0.5\linewidth}
+      {\small
+        \logoAiida -KKR database of transition metal defects embedded into a topological
+        insulator, in review\footcite{mozumderHighthroughputMagneticCodoping2024}
 
-  \begin{itemize}
-  \item co-doping and vimp-prediction slides from july
-  \end{itemize}
+        \vspace*{1em}
+
+        Benchmark study of ML interatomic potentials trained on the exchange
+        interaction \(J_{ij}\) for spin dynamics, ongoing
+
+        \[
+          \mathcal{J}_{ij} = -\frac{1}{\pi} \operatorname{Im}
+          \int_{-\infty}^{E_F} \mathrm{d} E \operatorname{Tr}[\delta t_i G_{ij}
+          \delta t_j G_{ji}] \ \longrightarrow
+        \]
+
+        \[
+          H = -\frac{1}{2}\sum_{i,j}J_{ij} \, \vec{S}_i \cdot \vec{S}_j \
+          \longrightarrow \ J_{ij} = \sum_k \left( J_{ij}
+          \right)_k
+        \]
+      }
+      \vspace*{-1em}
+
+      \begin{columns}
+        \begin{column}{0.55\linewidth}
+          \begin{center}
+            \includegraphics[width=0.8\linewidth]{../resources/fig/presentation-2023-06/jij-casus-experiment/parity-SOAP-KRR-rbf-rcut-7.6c.pdf}%
+          \end{center}
+          % \vspace*{-0.5em}
+          % {\scriptsize Parity plot} % figure label
+        \end{column}
+        \begin{column}{0.45\linewidth}
+          \hspace*{-10em}
+          {\small
+            \textbf{Data size} 2'000 calculations
+
+            \hspace*{-11em}
+            \textbf{Model} SOAP+KRR
+
+            \hspace*{-11em}
+            \textbf{Best model} \(\mathrm{MAE} = 0.21\),
+
+            \hspace*{-5em}
+            \(\mathrm{R^2} = 0.97\)
+            \vspace*{0.25em}
+          }
+        \end{column}
+      \end{columns}
+    \end{column}
+  \end{columns}
+  \vspace*{0em}
 \end{frame}
 
+
 %%% Local Variables:
 %%% mode: latex
 %%% TeX-master: "../presentation"

presentation/mainmatter/outlook.tex

 \section{Outlook}
 \label{sec:outlook}
 
-\begin{frame}
-  \frametitle{TODO}
+% Slide Affiliations
+\begin{frame}%[c,plain]
+  \frametitle{Acknowledgment}
+  % \framesubtitle{}
 
-  \TODO{Add slides:}
+  \begin{center}
+    \textbf{\textcolor{fzjblue}{Collaborations}}
+    \vspace*{1em}\hrule{}\vspace*{2em}
 
-  \begin{itemize}
-  \item deep spin models HIDA
-  \item best-of-aml list DAEMON
-  \end{itemize}
+    \begin{columns}[t]
+      \begin{column}{0.20\linewidth}
+        \includegraphics[width=0.5\textwidth]{../resources/fig/logos/tcd.ie/Trinity-College-Dublin-Logo.png}%
+      \end{column}
+      \begin{column}{0.20\linewidth}
+        \vspace*{-2em}
+\includegraphics[width=0.75\textwidth]{../resources/fig/logos/casus.science/Logo-CASUS-color.png}
+      \end{column}
+    \end{columns}
+
+    \vspace*{2em}
+
+    \textbf{\textcolor{fzjblue}{Support}}
+    \vspace*{1em}\hrule{}\vspace*{2em}
+
+    \begin{columns}[t]
+      \begin{column}{0.20\linewidth}
+        \includegraphics[width=1.2\textwidth]{../resources/fig/logos/hida/HiDA_Logo_RGB_kompakt.jpg}%
+      \end{column}
+      \begin{column}{0.20\linewidth}
+        \vspace*{0em}
+\includegraphics[width=0.75\textwidth]{../resources/fig/logos/aidas/AIDAS-72dpi.jpg}%
+\end{column}
+     \begin{column}{0.20\linewidth}
+        \vspace*{0em}
+\includegraphics[width=0.75\textwidth]{../resources/fig/logos/cost-eu/cost-eu-logo-no-bg.png}%
+      \end{column}
+    \end{columns}
+  \end{center}
 \end{frame}
 
+% Slide best-of-aml % Section odds-and-ends
+\begin{frame}[plain,c]
+  \frametitle{Community resources}
+  \framesubtitle{Best of atomistic machine learning}
+  \vspace*{-4em}
+  \begin{columns}[c]
+    \begin{column}{0.5\linewidth}
+      \vspace*{3em}
+      \begin{center}
+        % \includegraphics[width=0.7\textwidth]{../resources/fig/github/best-of-aml-thumbnail-2023-09-05.png}%
+        \includegraphics[width=0.9\textwidth]{../resources/fig/github/best-of-aml-thumbnail-2024-07-08.png}%
+
+        Largest list of atomistic ML tools on the web (400+), auto-ranked,
+        regular updates\footcite{wasmerBestAtomisticMachine2023}
+
+        \vspace*{2em}
+          \Large{\href{https://go.fzj.de/best-of-aml}{go.fzj.de/baml}}
+      \end{center}
+
+    \end{column}
+
+    \begin{column}{0.4\linewidth}
+      \includegraphics[width=0.85\textwidth]{../resources/fig/github/best-of-aml-contents-2024-07-08.png}%
+    \end{column}
+  \end{columns}
+\end{frame}
+
+
+
 %%% Local Variables:
 %%% mode: latex
 %%% TeX-master: "../presentation"

presentation/mainmatter/vimp-prediction.tex

 \section{Electronic structure learning}
 \label{sec:ml-fpo}
 
-\begin{frame}
-  \frametitle{TODO}
+% Slide vimp-prediction
+\begin{frame}[plain,c]
+  \frametitle{Electronic structure learning}
+  % \framesubtitle{}
+  \vspace*{0em}
+  \begin{columns}[c]
+    \begin{column}{0.68\linewidth}
+      % \begin{center}
+      %   \includegraphics[width=1.0\linewidth]{../resources/fig/external/papers/dominaJacobiLegendreFrameworkMachine2024/processed/fig5.1-with-polynomials.png}%
 
-  \TODO{Add slides:}
+      \includegraphics[width=1.0\linewidth]{../resources/fig/external/papers/dominaJacobiLegendreFrameworkMachine2024/originals/fig4.1.pdf}%
+      \vspace*{0.5em}
+      \includegraphics[width=1.0\linewidth]{../resources/fig/external/papers/dominaJacobiLegendreFrameworkMachine2024/processed/fig-5.1-first-row-only.png}%
+      % \end{center}
+    \end{column}
+    \begin{column}{0.32\linewidth}
+      Extension of the Jacobi-Legendre
+      framework\footcite{dominaJacobiLegendreFrameworkMachine2024} to
+      all-electron potentials
 
-  \begin{itemize}
-  \item KKR-JLCDM framework theory
-  \item some new potential plots 1D 3D
-  \end{itemize}
+      \vspace*{0.5em}
+
+      \includegraphics[width=0.75\linewidth]{../resources/fig/presentation-2024-09/tmp-vimp-prediction/kkr-cu-pot-column2.png}%
+    \end{column}
+  \end{columns}
+  \vspace*{0em}
 \end{frame}
 
 

presentation/presentation.tex

@@ -162,7 +162,7 @@
 % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
 \input{frontmatter/titlepage}
-% \input{frontmatter/slides-repo}
+\input{frontmatter/slides-repo}
 
 % slide outline % Section frontmatter
 \AtBeginSection[]{}             % prevent TOC being printed before every section (default)
@@ -178,8 +178,8 @@
 % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
 \input{mainmatter/introduction}
-\input{mainmatter/jij-prediction}
 \input{mainmatter/vimp-prediction}
+\input{mainmatter/jij-prediction}
 \input{mainmatter/outlook}
 
 

resources @ 3fb9bc04

-Subproject commit 335285a3fe0ece5565c45c235b15852ab7d0b139
+Subproject commit 3fb9bc04e964dadd325d1cffe555cd9cac1af693