diff --git a/.gitignore b/.gitignore
index eb3b68338ae632f3bb23af50769a689fe15ce887..2daba2284e8ef42af5e37649a07c4adc61bc1f08 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
index 7246704bf0985688074761165c527836cd1ef5be..2a8250628f7629ad9b82dd4eb8d5e3e1c5a81127 100644
--- a/presentation/backmatter/discussion.tex
+++ b/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:
diff --git a/presentation/mainmatter/jij-prediction.tex b/presentation/mainmatter/jij-prediction.tex
index fc8d49784018c3bec6d61957a32e67f7fd36a788..d25b0ab89f981590fa92ff660d780a5b872acfb8 100644
--- a/presentation/mainmatter/jij-prediction.tex
+++ b/presentation/mainmatter/jij-prediction.tex
@@ -15,22 +15,23 @@
\end{column}
\begin{column}{0.5\linewidth}
{\small
- \logoAiida -KKR Database of transition metal defects embedded into a topological
+ \logoAiida -KKR database of transition metal defects embedded into a topological
insulator, in review\footcite{mozumderHighthroughputMagneticCodoping2024}
\vspace*{1em}
- Benchmark study of atomistic ML interatomic potentials trained on the exchange
+ Benchmark study of ML interatomic potentials trained on the exchange
interaction \(J_{ij}\) for spin dynamics, ongoing
\[
\mathcal{J}_{ij} = -\frac{1}{\pi} \operatorname{Im}
\int_{-\infty}^{E_F} \mathrm{d} E \operatorname{Tr}[\delta t_i G_{ij}
- \delta t_j G_{ji}] \longrightarrow
+ \delta t_j G_{ji}] \ \longrightarrow
\]
\[
- H = -\frac{1}{2}\sum_{i,j}J_{ij} \, \vec{S}_i \cdot \vec{S}_j \longrightarrow J_{ij} = \sum_k \left( J_{ij}
+ H = -\frac{1}{2}\sum_{i,j}J_{ij} \, \vec{S}_i \cdot \vec{S}_j \
+ \longrightarrow \ J_{ij} = \sum_k \left( J_{ij}
\right)_k
\]
}
diff --git a/presentation/mainmatter/outlook.tex b/presentation/mainmatter/outlook.tex
index d31a941c22bc6f3bc8039433d67838097b87e32a..77a4f0d3d8d1b1935fed3ceecdc25581d0fa69e6 100644
--- a/presentation/mainmatter/outlook.tex
+++ b/presentation/mainmatter/outlook.tex
@@ -1,17 +1,75 @@
\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"
diff --git a/presentation/mainmatter/vimp-prediction.tex b/presentation/mainmatter/vimp-prediction.tex
index 030ded907fb68e918fb5d2defe1fc8ad2816e796..dc0f0cbea540ca5a8c2e656891a0947e4045fffb 100644
--- a/presentation/mainmatter/vimp-prediction.tex
+++ b/presentation/mainmatter/vimp-prediction.tex
@@ -1,15 +1,32 @@
\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}
diff --git a/presentation/presentation.pdf b/presentation/presentation.pdf
new file mode 100644
index 0000000000000000000000000000000000000000..084e5aa8fc20d49abbe7e11ebc66218b12fcff54
--- /dev/null
+++ b/presentation/presentation.pdf
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fd0660db2ff489b2ff1443e36cc4c99f2a7a3f690e50a6ba129b6ca1f82adfff
+size 13149689
diff --git a/presentation/presentation.tex b/presentation/presentation.tex
index ec93aaf36d2a8673495db6869736780d1dc24a02..208108a9fe0541778b55639855575ef7ddbc0ebd 100644
--- a/presentation/presentation.tex
+++ b/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}